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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.0385 K(o=-0.039,f=-1.1) USER MOD Single : A 11 MET CE :methyl -176:sc= 0 (180deg=-0.00831) USER MOD Single : A 12 GLN : amide:sc= -0.19 K(o=-0.19,f=-0.74) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 21 GLN : amide:sc= 0.996 K(o=1,f=0) USER MOD Single : A 22 TYR OH : rot 150:sc= -0.476 USER MOD Single : A 23 MET CE :methyl -126:sc= 0 (180deg=-0.11) USER MOD Single : A 26 SER OG : rot -109:sc= 0.932 USER MOD Single : A 27 GLN : amide:sc= -6.44! C(o=-6.4!,f=-3.7!) USER MOD Single : A 28 THR OG1 : rot 180:sc= -0.113 USER MOD Single : A 32 HIS : no HD1:sc= -0.434 X(o=-0.43,f=-0.034) USER MOD Single : A 38 MET CE :methyl -164:sc= 0 (180deg=-0.284) USER MOD Single : A 39 SER OG : rot 180:sc= -0.287 USER MOD Single : A 43 ASN : amide:sc= 0.648 K(o=0.65,f=-1.9!) USER MOD Single : A 45 GLN : amide:sc= 1.26 K(o=1.3,f=-0.83) USER MOD Single : A 50 SER OG : rot 29:sc= 0.273 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.046 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ -170:sc=-0.00397 (180deg=-0.12) USER MOD Single : A 60 HIS : no HD1:sc= -2.54! K(o=-2.5!,f=-1.2) USER MOD Single : A 64 LYS NZ :NH3+ -168:sc= -0.0126 (180deg=-0.165) USER MOD Single : A 68 SER OG : rot -174:sc= 1.98 USER MOD Single : A 71 GLN : amide:sc= 0.417 X(o=0.42,f=0) USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 -5.041 0.729 -9.755 1.00 0.00 N ATOM 74 CA PRO A 6 -3.621 0.608 -9.470 1.00 0.00 C ATOM 75 C PRO A 6 -3.090 -0.766 -9.867 1.00 0.00 C ATOM 76 O PRO A 6 -1.919 -0.888 -10.230 1.00 0.00 O ATOM 77 CB PRO A 6 -3.508 0.810 -7.959 1.00 0.00 C ATOM 78 CG PRO A 6 -4.833 0.259 -7.437 1.00 0.00 C ATOM 79 CD PRO A 6 -5.828 0.619 -8.537 1.00 0.00 C ATOM 0 HA PRO A 6 -3.034 1.333 -10.033 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -2.656 0.273 -7.543 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -3.379 1.861 -7.701 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -4.784 -0.818 -7.277 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.108 0.711 -6.484 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.598 -0.147 -8.635 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.337 1.556 -8.313 1.00 0.00 H new ATOM 87 N LYS A 7 -3.936 -1.803 -9.798 1.00 0.00 N ATOM 88 CA LYS A 7 -3.521 -3.162 -10.113 1.00 0.00 C ATOM 89 C LYS A 7 -2.808 -3.190 -11.460 1.00 0.00 C ATOM 90 O LYS A 7 -1.829 -3.906 -11.629 1.00 0.00 O ATOM 91 CB LYS A 7 -4.745 -4.082 -10.120 1.00 0.00 C ATOM 92 CG LYS A 7 -4.304 -5.544 -10.262 1.00 0.00 C ATOM 93 CD LYS A 7 -5.508 -6.485 -10.321 1.00 0.00 C ATOM 94 CE LYS A 7 -6.317 -6.238 -11.598 1.00 0.00 C ATOM 95 NZ LYS A 7 -7.404 -7.225 -11.738 1.00 0.00 N1+ ATOM 0 H LYS A 7 -4.915 -1.718 -9.525 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.824 -3.517 -9.354 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.312 -3.953 -9.198 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.408 -3.812 -10.942 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.705 -5.659 -11.166 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.667 -5.817 -9.421 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.170 -7.521 -10.292 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.141 -6.332 -9.447 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.736 -5.232 -11.578 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.659 -6.292 -12.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.936 -7.034 -12.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.000 -8.182 -11.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.044 -7.155 -10.921 1.00 0.00 H new ATOM 109 N ASN A 8 -3.307 -2.408 -12.417 1.00 0.00 N ATOM 110 CA ASN A 8 -2.703 -2.281 -13.731 1.00 0.00 C ATOM 111 C ASN A 8 -1.233 -1.867 -13.624 1.00 0.00 C ATOM 112 O ASN A 8 -0.382 -2.499 -14.242 1.00 0.00 O ATOM 113 CB ASN A 8 -3.491 -1.262 -14.555 1.00 0.00 C ATOM 114 CG ASN A 8 -4.937 -1.678 -14.784 1.00 0.00 C ATOM 115 OD1 ASN A 8 -5.357 -2.772 -14.409 1.00 0.00 O ATOM 116 ND2 ASN A 8 -5.719 -0.798 -15.408 1.00 0.00 N ATOM 0 H ASN A 8 -4.148 -1.843 -12.295 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.736 -3.250 -14.229 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -3.472 -0.298 -14.047 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -3.001 -1.124 -15.519 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.698 -1.023 -15.588 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.339 0.101 -15.706 1.00 0.00 H new ATOM 123 N ALA A 9 -0.924 -0.817 -12.851 1.00 0.00 N ATOM 124 CA ALA A 9 0.458 -0.407 -12.626 1.00 0.00 C ATOM 125 C ALA A 9 1.267 -1.578 -12.073 1.00 0.00 C ATOM 126 O ALA A 9 2.331 -1.898 -12.603 1.00 0.00 O ATOM 127 CB ALA A 9 0.523 0.792 -11.671 1.00 0.00 C ATOM 0 H ALA A 9 -1.616 -0.240 -12.374 1.00 0.00 H new ATOM 0 HA ALA A 9 0.889 -0.101 -13.579 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.563 1.080 -11.518 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -0.026 1.630 -12.101 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.078 0.520 -10.714 1.00 0.00 H new ATOM 133 N LEU A 10 0.758 -2.216 -11.010 1.00 0.00 N ATOM 134 CA LEU A 10 1.466 -3.329 -10.398 1.00 0.00 C ATOM 135 C LEU A 10 1.764 -4.431 -11.416 1.00 0.00 C ATOM 136 O LEU A 10 2.915 -4.836 -11.567 1.00 0.00 O ATOM 137 CB LEU A 10 0.680 -3.896 -9.209 1.00 0.00 C ATOM 138 CG LEU A 10 0.666 -3.037 -7.923 1.00 0.00 C ATOM 139 CD1 LEU A 10 1.873 -2.105 -7.802 1.00 0.00 C ATOM 140 CD2 LEU A 10 -0.575 -2.162 -7.824 1.00 0.00 C ATOM 0 H LEU A 10 -0.130 -1.979 -10.567 1.00 0.00 H new ATOM 0 HA LEU A 10 2.417 -2.945 -10.030 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.351 -4.055 -9.525 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.092 -4.874 -8.962 1.00 0.00 H new ATOM 0 HG LEU A 10 0.686 -3.773 -7.119 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.799 -1.532 -6.878 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.789 -2.696 -7.791 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.892 -1.422 -8.651 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.537 -1.579 -6.904 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.614 -1.488 -8.680 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.465 -2.792 -7.818 1.00 0.00 H new ATOM 152 N MET A 11 0.738 -4.922 -12.121 1.00 0.00 N ATOM 153 CA MET A 11 0.880 -5.972 -13.122 1.00 0.00 C ATOM 154 C MET A 11 1.898 -5.602 -14.194 1.00 0.00 C ATOM 155 O MET A 11 2.755 -6.410 -14.539 1.00 0.00 O ATOM 156 CB MET A 11 -0.469 -6.246 -13.787 1.00 0.00 C ATOM 157 CG MET A 11 -1.473 -6.812 -12.786 1.00 0.00 C ATOM 158 SD MET A 11 -0.997 -8.390 -12.047 1.00 0.00 S ATOM 159 CE MET A 11 -2.274 -8.421 -10.772 1.00 0.00 C ATOM 0 H MET A 11 -0.221 -4.595 -12.007 1.00 0.00 H new ATOM 0 HA MET A 11 1.235 -6.865 -12.608 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.860 -5.323 -14.216 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.336 -6.949 -14.610 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.621 -6.083 -11.989 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.433 -6.936 -13.286 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.129 -9.292 -10.133 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.209 -7.515 -10.170 1.00 0.00 H new ATOM 0 HE3 MET A 11 -3.256 -8.474 -11.242 1.00 0.00 H new ATOM 169 N GLN A 12 1.800 -4.380 -14.715 1.00 0.00 N ATOM 170 CA GLN A 12 2.682 -3.897 -15.755 1.00 0.00 C ATOM 171 C GLN A 12 4.137 -4.014 -15.315 1.00 0.00 C ATOM 172 O GLN A 12 4.957 -4.600 -16.021 1.00 0.00 O ATOM 173 CB GLN A 12 2.274 -2.462 -16.079 1.00 0.00 C ATOM 174 CG GLN A 12 3.124 -1.899 -17.213 1.00 0.00 C ATOM 175 CD GLN A 12 2.972 -2.686 -18.513 1.00 0.00 C ATOM 176 OE1 GLN A 12 1.909 -3.230 -18.800 1.00 0.00 O ATOM 177 NE2 GLN A 12 4.038 -2.754 -19.309 1.00 0.00 N ATOM 0 H GLN A 12 1.100 -3.700 -14.420 1.00 0.00 H new ATOM 0 HA GLN A 12 2.594 -4.499 -16.659 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.221 -2.433 -16.359 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.385 -1.839 -15.192 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.846 -0.860 -17.388 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.172 -1.902 -16.912 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.906 -2.290 -19.040 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.986 -3.270 -20.187 1.00 0.00 H new ATOM 186 N LEU A 13 4.447 -3.451 -14.145 1.00 0.00 N ATOM 187 CA LEU A 13 5.766 -3.562 -13.549 1.00 0.00 C ATOM 188 C LEU A 13 6.163 -5.031 -13.402 1.00 0.00 C ATOM 189 O LEU A 13 7.280 -5.405 -13.757 1.00 0.00 O ATOM 190 CB LEU A 13 5.787 -2.828 -12.206 1.00 0.00 C ATOM 191 CG LEU A 13 7.088 -3.085 -11.432 1.00 0.00 C ATOM 192 CD1 LEU A 13 8.335 -2.739 -12.239 1.00 0.00 C ATOM 193 CD2 LEU A 13 7.083 -2.237 -10.170 1.00 0.00 C ATOM 0 H LEU A 13 3.786 -2.907 -13.590 1.00 0.00 H new ATOM 0 HA LEU A 13 6.502 -3.093 -14.202 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.671 -1.758 -12.376 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.937 -3.149 -11.604 1.00 0.00 H new ATOM 0 HG LEU A 13 7.125 -4.150 -11.205 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.223 -2.941 -11.641 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.362 -3.345 -13.145 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.312 -1.683 -12.509 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.003 -2.411 -9.611 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.016 -1.183 -10.440 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.227 -2.508 -9.553 1.00 0.00 H new ATOM 205 N ASN A 14 5.255 -5.866 -12.881 1.00 0.00 N ATOM 206 CA ASN A 14 5.546 -7.278 -12.691 1.00 0.00 C ATOM 207 C ASN A 14 5.992 -7.910 -14.005 1.00 0.00 C ATOM 208 O ASN A 14 6.948 -8.684 -14.036 1.00 0.00 O ATOM 209 CB ASN A 14 4.316 -7.983 -12.122 1.00 0.00 C ATOM 210 CG ASN A 14 4.631 -9.434 -11.769 1.00 0.00 C ATOM 211 OD1 ASN A 14 5.692 -9.726 -11.231 1.00 0.00 O ATOM 212 ND2 ASN A 14 3.714 -10.346 -12.072 1.00 0.00 N ATOM 0 H ASN A 14 4.320 -5.583 -12.587 1.00 0.00 H new ATOM 0 HA ASN A 14 6.364 -7.387 -11.979 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.969 -7.456 -11.233 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.505 -7.950 -12.849 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.882 -11.329 -11.857 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.842 -10.063 -12.520 1.00 0.00 H new ATOM 219 N GLU A 15 5.291 -7.576 -15.089 1.00 0.00 N ATOM 220 CA GLU A 15 5.641 -8.012 -16.427 1.00 0.00 C ATOM 221 C GLU A 15 7.079 -7.618 -16.775 1.00 0.00 C ATOM 222 O GLU A 15 7.947 -8.480 -16.925 1.00 0.00 O ATOM 223 CB GLU A 15 4.630 -7.443 -17.425 1.00 0.00 C ATOM 224 CG GLU A 15 4.544 -8.276 -18.704 1.00 0.00 C ATOM 225 CD GLU A 15 5.830 -8.228 -19.526 1.00 0.00 C ATOM 226 OE1 GLU A 15 6.178 -7.120 -19.988 1.00 0.00 O ATOM 227 OE2 GLU A 15 6.456 -9.298 -19.687 1.00 0.00 O1- ATOM 0 H GLU A 15 4.457 -6.989 -15.055 1.00 0.00 H new ATOM 0 HA GLU A 15 5.597 -9.100 -16.478 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.647 -7.398 -16.957 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.909 -6.420 -17.678 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.322 -9.311 -18.444 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.715 -7.915 -19.313 1.00 0.00 H new ATOM 296 N LEU A 20 13.459 -6.640 -9.662 1.00 0.00 N ATOM 297 CA LEU A 20 13.680 -5.302 -9.125 1.00 0.00 C ATOM 298 C LEU A 20 13.748 -5.207 -7.598 1.00 0.00 C ATOM 299 O LEU A 20 13.632 -6.207 -6.890 1.00 0.00 O ATOM 300 CB LEU A 20 12.614 -4.383 -9.708 1.00 0.00 C ATOM 301 CG LEU A 20 11.224 -4.403 -9.060 1.00 0.00 C ATOM 302 CD1 LEU A 20 10.778 -5.766 -8.535 1.00 0.00 C ATOM 303 CD2 LEU A 20 11.191 -3.413 -7.902 1.00 0.00 C ATOM 0 HA LEU A 20 14.679 -4.990 -9.430 1.00 0.00 H new ATOM 0 HB2 LEU A 20 12.991 -3.361 -9.662 1.00 0.00 H new ATOM 0 HB3 LEU A 20 12.496 -4.633 -10.762 1.00 0.00 H new ATOM 0 HG LEU A 20 10.531 -4.134 -9.857 1.00 0.00 H new ATOM 0 HD11 LEU A 20 9.784 -5.679 -8.095 1.00 0.00 H new ATOM 0 HD12 LEU A 20 10.750 -6.481 -9.357 1.00 0.00 H new ATOM 0 HD13 LEU A 20 11.481 -6.112 -7.777 1.00 0.00 H new ATOM 0 HD21 LEU A 20 10.204 -3.426 -7.440 1.00 0.00 H new ATOM 0 HD22 LEU A 20 11.941 -3.693 -7.162 1.00 0.00 H new ATOM 0 HD23 LEU A 20 11.405 -2.411 -8.274 1.00 0.00 H new ATOM 315 N GLN A 21 13.937 -3.981 -7.091 1.00 0.00 N ATOM 316 CA GLN A 21 13.987 -3.749 -5.651 1.00 0.00 C ATOM 317 C GLN A 21 13.135 -2.553 -5.226 1.00 0.00 C ATOM 318 O GLN A 21 13.177 -1.502 -5.862 1.00 0.00 O ATOM 319 CB GLN A 21 15.440 -3.520 -5.226 1.00 0.00 C ATOM 320 CG GLN A 21 16.379 -4.550 -5.863 1.00 0.00 C ATOM 321 CD GLN A 21 17.683 -4.672 -5.086 1.00 0.00 C ATOM 322 OE1 GLN A 21 17.883 -5.624 -4.333 1.00 0.00 O ATOM 323 NE2 GLN A 21 18.588 -3.711 -5.257 1.00 0.00 N ATOM 0 H GLN A 21 14.057 -3.142 -7.658 1.00 0.00 H new ATOM 0 HA GLN A 21 13.579 -4.632 -5.159 1.00 0.00 H new ATOM 0 HB2 GLN A 21 15.751 -2.516 -5.514 1.00 0.00 H new ATOM 0 HB3 GLN A 21 15.516 -3.579 -4.140 1.00 0.00 H new ATOM 0 HG2 GLN A 21 15.884 -5.521 -5.900 1.00 0.00 H new ATOM 0 HG3 GLN A 21 16.593 -4.261 -6.892 1.00 0.00 H new ATOM 0 HE21 GLN A 21 18.394 -2.934 -5.888 1.00 0.00 H new ATOM 0 HE22 GLN A 21 19.476 -3.752 -4.757 1.00 0.00 H new ATOM 332 N TYR A 22 12.363 -2.715 -4.147 1.00 0.00 N ATOM 333 CA TYR A 22 11.638 -1.621 -3.504 1.00 0.00 C ATOM 334 C TYR A 22 12.366 -1.281 -2.206 1.00 0.00 C ATOM 335 O TYR A 22 12.747 -2.173 -1.449 1.00 0.00 O ATOM 336 CB TYR A 22 10.199 -2.026 -3.150 1.00 0.00 C ATOM 337 CG TYR A 22 9.173 -1.972 -4.262 1.00 0.00 C ATOM 338 CD1 TYR A 22 9.107 -3.031 -5.179 1.00 0.00 C ATOM 339 CD2 TYR A 22 8.281 -0.884 -4.378 1.00 0.00 C ATOM 340 CE1 TYR A 22 8.136 -3.030 -6.192 1.00 0.00 C ATOM 341 CE2 TYR A 22 7.331 -0.868 -5.409 1.00 0.00 C ATOM 342 CZ TYR A 22 7.240 -1.950 -6.301 1.00 0.00 C ATOM 343 OH TYR A 22 6.284 -1.951 -7.270 1.00 0.00 O ATOM 0 H TYR A 22 12.224 -3.618 -3.693 1.00 0.00 H new ATOM 0 HA TYR A 22 11.599 -0.775 -4.190 1.00 0.00 H new ATOM 0 HB2 TYR A 22 10.221 -3.043 -2.759 1.00 0.00 H new ATOM 0 HB3 TYR A 22 9.855 -1.381 -2.341 1.00 0.00 H new ATOM 0 HD1 TYR A 22 9.806 -3.851 -5.105 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.330 -0.066 -3.674 1.00 0.00 H new ATOM 0 HE1 TYR A 22 8.076 -3.855 -6.886 1.00 0.00 H new ATOM 0 HE2 TYR A 22 6.668 -0.023 -5.518 1.00 0.00 H new ATOM 0 HH TYR A 22 5.499 -1.455 -6.956 1.00 0.00 H new ATOM 353 N MET A 23 12.557 0.013 -1.947 1.00 0.00 N ATOM 354 CA MET A 23 13.179 0.505 -0.726 1.00 0.00 C ATOM 355 C MET A 23 12.367 1.678 -0.188 1.00 0.00 C ATOM 356 O MET A 23 11.900 2.522 -0.951 1.00 0.00 O ATOM 357 CB MET A 23 14.659 0.831 -0.965 1.00 0.00 C ATOM 358 CG MET A 23 14.864 1.923 -2.009 1.00 0.00 C ATOM 359 SD MET A 23 16.585 2.157 -2.532 1.00 0.00 S ATOM 360 CE MET A 23 16.755 0.701 -3.594 1.00 0.00 C ATOM 0 H MET A 23 12.279 0.755 -2.590 1.00 0.00 H new ATOM 0 HA MET A 23 13.173 -0.267 0.043 1.00 0.00 H new ATOM 0 HB2 MET A 23 15.113 1.144 -0.025 1.00 0.00 H new ATOM 0 HB3 MET A 23 15.178 -0.073 -1.285 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.261 1.687 -2.886 1.00 0.00 H new ATOM 0 HG3 MET A 23 14.489 2.865 -1.609 1.00 0.00 H new ATOM 0 HE1 MET A 23 17.619 0.118 -3.276 1.00 0.00 H new ATOM 0 HE2 MET A 23 15.856 0.089 -3.519 1.00 0.00 H new ATOM 0 HE3 MET A 23 16.892 1.019 -4.628 1.00 0.00 H new ATOM 370 N LEU A 24 12.191 1.737 1.137 1.00 0.00 N ATOM 371 CA LEU A 24 11.265 2.667 1.762 1.00 0.00 C ATOM 372 C LEU A 24 12.030 3.819 2.399 1.00 0.00 C ATOM 373 O LEU A 24 12.987 3.637 3.152 1.00 0.00 O ATOM 374 CB LEU A 24 10.434 1.888 2.792 1.00 0.00 C ATOM 375 CG LEU A 24 9.378 2.695 3.566 1.00 0.00 C ATOM 376 CD1 LEU A 24 9.981 3.511 4.709 1.00 0.00 C ATOM 377 CD2 LEU A 24 8.542 3.621 2.689 1.00 0.00 C ATOM 0 H LEU A 24 12.688 1.140 1.798 1.00 0.00 H new ATOM 0 HA LEU A 24 10.594 3.105 1.023 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.930 1.070 2.277 1.00 0.00 H new ATOM 0 HB3 LEU A 24 11.117 1.438 3.513 1.00 0.00 H new ATOM 0 HG LEU A 24 8.717 1.931 3.976 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.191 4.060 5.220 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.472 2.841 5.415 1.00 0.00 H new ATOM 0 HD13 LEU A 24 10.711 4.214 4.308 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.821 4.155 3.308 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.195 4.338 2.192 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.012 3.032 1.940 1.00 0.00 H new ATOM 389 N LEU A 25 11.560 5.018 2.062 1.00 0.00 N ATOM 390 CA LEU A 25 11.973 6.302 2.597 1.00 0.00 C ATOM 391 C LEU A 25 10.711 6.936 3.175 1.00 0.00 C ATOM 392 O LEU A 25 9.650 6.328 3.087 1.00 0.00 O ATOM 393 CB LEU A 25 12.568 7.169 1.476 1.00 0.00 C ATOM 394 CG LEU A 25 13.695 6.478 0.699 1.00 0.00 C ATOM 395 CD1 LEU A 25 14.153 7.366 -0.449 1.00 0.00 C ATOM 396 CD2 LEU A 25 14.887 6.201 1.610 1.00 0.00 C ATOM 0 H LEU A 25 10.829 5.119 1.358 1.00 0.00 H new ATOM 0 HA LEU A 25 12.743 6.201 3.362 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.775 7.445 0.781 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.950 8.094 1.907 1.00 0.00 H new ATOM 0 HG LEU A 25 13.311 5.534 0.312 1.00 0.00 H new ATOM 0 HD11 LEU A 25 14.954 6.869 -0.997 1.00 0.00 H new ATOM 0 HD12 LEU A 25 13.315 7.553 -1.121 1.00 0.00 H new ATOM 0 HD13 LEU A 25 14.518 8.313 -0.053 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.675 5.710 1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.263 7.141 2.014 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.576 5.553 2.429 1.00 0.00 H new ATOM 408 N SER A 26 10.822 8.138 3.751 1.00 0.00 N ATOM 409 CA SER A 26 9.844 8.806 4.611 1.00 0.00 C ATOM 410 C SER A 26 8.761 8.001 5.307 1.00 0.00 C ATOM 411 O SER A 26 8.331 6.901 4.970 1.00 0.00 O ATOM 412 CB SER A 26 9.094 9.873 3.847 1.00 0.00 C ATOM 413 OG SER A 26 8.441 10.780 4.708 1.00 0.00 O ATOM 0 H SER A 26 11.657 8.708 3.618 1.00 0.00 H new ATOM 0 HA SER A 26 10.514 9.154 5.397 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.789 10.417 3.207 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.360 9.402 3.193 1.00 0.00 H new ATOM 0 HG SER A 26 7.473 10.631 4.667 1.00 0.00 H new ATOM 419 N GLN A 27 8.322 8.659 6.365 1.00 0.00 N ATOM 420 CA GLN A 27 7.411 8.166 7.342 1.00 0.00 C ATOM 421 C GLN A 27 7.335 9.227 8.438 1.00 0.00 C ATOM 422 O GLN A 27 7.884 9.063 9.527 1.00 0.00 O ATOM 423 CB GLN A 27 7.829 6.776 7.806 1.00 0.00 C ATOM 424 CG GLN A 27 7.213 6.366 9.148 1.00 0.00 C ATOM 425 CD GLN A 27 5.819 6.948 9.388 1.00 0.00 C ATOM 426 OE1 GLN A 27 5.508 7.396 10.487 1.00 0.00 O ATOM 427 NE2 GLN A 27 4.964 6.952 8.369 1.00 0.00 N ATOM 0 H GLN A 27 8.622 9.614 6.563 1.00 0.00 H new ATOM 0 HA GLN A 27 6.405 8.016 6.951 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.543 6.048 7.047 1.00 0.00 H new ATOM 0 HB3 GLN A 27 8.915 6.741 7.889 1.00 0.00 H new ATOM 0 HG2 GLN A 27 7.156 5.278 9.194 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.874 6.685 9.954 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.246 6.574 7.465 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.026 7.333 8.492 1.00 0.00 H new ATOM 436 N THR A 28 6.648 10.331 8.153 1.00 0.00 N ATOM 437 CA THR A 28 6.596 11.457 9.074 1.00 0.00 C ATOM 438 C THR A 28 5.432 12.371 8.722 1.00 0.00 C ATOM 439 O THR A 28 4.894 12.309 7.618 1.00 0.00 O ATOM 440 CB THR A 28 7.932 12.214 9.040 1.00 0.00 C ATOM 441 OG1 THR A 28 7.866 13.377 9.836 1.00 0.00 O ATOM 442 CG2 THR A 28 8.309 12.605 7.615 1.00 0.00 C ATOM 0 H THR A 28 6.120 10.467 7.291 1.00 0.00 H new ATOM 0 HA THR A 28 6.435 11.091 10.088 1.00 0.00 H new ATOM 0 HB THR A 28 8.695 11.544 9.437 1.00 0.00 H new ATOM 0 HG1 THR A 28 8.726 13.845 9.803 1.00 0.00 H new ATOM 0 HG21 THR A 28 9.259 13.139 7.624 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.403 11.707 7.004 1.00 0.00 H new ATOM 0 HG23 THR A 28 7.535 13.248 7.197 1.00 0.00 H new ATOM 450 N GLY A 29 5.047 13.219 9.676 1.00 0.00 N ATOM 451 CA GLY A 29 3.894 14.090 9.551 1.00 0.00 C ATOM 452 C GLY A 29 3.065 14.002 10.829 1.00 0.00 C ATOM 453 O GLY A 29 3.575 13.584 11.870 1.00 0.00 O ATOM 0 H GLY A 29 5.537 13.316 10.565 1.00 0.00 H new ATOM 0 HA2 GLY A 29 4.215 15.118 9.380 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.292 13.797 8.691 1.00 0.00 H new ATOM 457 N PRO A 30 1.787 14.388 10.766 1.00 0.00 N ATOM 458 CA PRO A 30 0.863 14.241 11.874 1.00 0.00 C ATOM 459 C PRO A 30 0.511 12.760 12.043 1.00 0.00 C ATOM 460 O PRO A 30 0.823 11.941 11.179 1.00 0.00 O ATOM 461 CB PRO A 30 -0.361 15.068 11.486 1.00 0.00 C ATOM 462 CG PRO A 30 -0.346 14.997 9.958 1.00 0.00 C ATOM 463 CD PRO A 30 1.142 14.979 9.613 1.00 0.00 C ATOM 0 HA PRO A 30 1.276 14.580 12.824 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -1.279 14.652 11.901 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -0.286 16.095 11.844 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.853 14.104 9.593 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.851 15.854 9.512 1.00 0.00 H new ATOM 0 HD2 PRO A 30 1.331 14.395 8.712 1.00 0.00 H new ATOM 0 HD3 PRO A 30 1.516 15.985 9.425 1.00 0.00 H new ATOM 471 N VAL A 31 -0.138 12.419 13.156 1.00 0.00 N ATOM 472 CA VAL A 31 -0.458 11.034 13.477 1.00 0.00 C ATOM 473 C VAL A 31 -1.477 10.421 12.518 1.00 0.00 C ATOM 474 O VAL A 31 -1.688 9.211 12.543 1.00 0.00 O ATOM 475 CB VAL A 31 -0.949 10.965 14.927 1.00 0.00 C ATOM 476 CG1 VAL A 31 -2.439 11.305 15.015 1.00 0.00 C ATOM 477 CG2 VAL A 31 -0.695 9.578 15.515 1.00 0.00 C ATOM 0 H VAL A 31 -0.454 13.092 13.854 1.00 0.00 H new ATOM 0 HA VAL A 31 0.448 10.439 13.361 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.390 11.701 15.505 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.764 11.249 16.054 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.605 12.314 14.636 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.010 10.595 14.417 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.050 9.549 16.545 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -1.227 8.830 14.926 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.374 9.364 15.494 1.00 0.00 H new ATOM 487 N HIS A 32 -2.114 11.234 11.669 1.00 0.00 N ATOM 488 CA HIS A 32 -3.206 10.756 10.836 1.00 0.00 C ATOM 489 C HIS A 32 -3.007 11.064 9.354 1.00 0.00 C ATOM 490 O HIS A 32 -3.842 10.686 8.533 1.00 0.00 O ATOM 491 CB HIS A 32 -4.518 11.314 11.387 1.00 0.00 C ATOM 492 CG HIS A 32 -4.575 12.820 11.431 1.00 0.00 C ATOM 493 ND1 HIS A 32 -4.602 13.592 12.596 1.00 0.00 N ATOM 494 CD2 HIS A 32 -4.604 13.647 10.345 1.00 0.00 C ATOM 495 CE1 HIS A 32 -4.645 14.869 12.179 1.00 0.00 C ATOM 496 NE2 HIS A 32 -4.643 14.931 10.837 1.00 0.00 N ATOM 0 H HIS A 32 -1.888 12.221 11.546 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.234 9.667 10.882 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.342 10.947 10.775 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -4.671 10.926 12.394 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -4.598 13.352 9.306 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -4.677 15.728 12.833 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -4.666 15.784 10.278 1.00 0.00 H new ATOM 504 N ALA A 33 -1.914 11.745 8.996 1.00 0.00 N ATOM 505 CA ALA A 33 -1.516 11.879 7.604 1.00 0.00 C ATOM 506 C ALA A 33 -0.012 11.633 7.509 1.00 0.00 C ATOM 507 O ALA A 33 0.769 12.574 7.378 1.00 0.00 O ATOM 508 CB ALA A 33 -1.925 13.250 7.064 1.00 0.00 C ATOM 0 H ALA A 33 -1.292 12.210 9.657 1.00 0.00 H new ATOM 0 HA ALA A 33 -2.025 11.142 6.983 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.621 13.336 6.021 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.007 13.362 7.137 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.440 14.031 7.649 1.00 0.00 H new ATOM 514 N PRO A 34 0.407 10.364 7.572 1.00 0.00 N ATOM 515 CA PRO A 34 1.798 9.963 7.503 1.00 0.00 C ATOM 516 C PRO A 34 2.295 10.051 6.067 1.00 0.00 C ATOM 517 O PRO A 34 1.597 9.621 5.150 1.00 0.00 O ATOM 518 CB PRO A 34 1.821 8.515 7.991 1.00 0.00 C ATOM 519 CG PRO A 34 0.459 7.990 7.555 1.00 0.00 C ATOM 520 CD PRO A 34 -0.456 9.204 7.724 1.00 0.00 C ATOM 0 HA PRO A 34 2.443 10.603 8.105 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.636 7.949 7.540 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.951 8.454 9.072 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.475 7.639 6.523 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.134 7.152 8.172 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.250 9.205 6.977 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.938 9.199 8.701 1.00 0.00 H new ATOM 528 N LEU A 35 3.497 10.601 5.859 1.00 0.00 N ATOM 529 CA LEU A 35 4.068 10.636 4.521 1.00 0.00 C ATOM 530 C LEU A 35 5.157 9.586 4.382 1.00 0.00 C ATOM 531 O LEU A 35 6.163 9.595 5.097 1.00 0.00 O ATOM 532 CB LEU A 35 4.612 12.032 4.200 1.00 0.00 C ATOM 533 CG LEU A 35 5.036 12.234 2.740 1.00 0.00 C ATOM 534 CD1 LEU A 35 6.391 11.626 2.409 1.00 0.00 C ATOM 535 CD2 LEU A 35 3.987 11.693 1.777 1.00 0.00 C ATOM 0 H LEU A 35 4.077 11.018 6.587 1.00 0.00 H new ATOM 0 HA LEU A 35 3.280 10.409 3.803 1.00 0.00 H new ATOM 0 HB2 LEU A 35 3.849 12.770 4.448 1.00 0.00 H new ATOM 0 HB3 LEU A 35 5.469 12.230 4.844 1.00 0.00 H new ATOM 0 HG LEU A 35 5.127 13.313 2.616 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.625 11.808 1.360 1.00 0.00 H new ATOM 0 HD12 LEU A 35 7.157 12.082 3.036 1.00 0.00 H new ATOM 0 HD13 LEU A 35 6.363 10.552 2.594 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.319 11.852 0.751 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.848 10.626 1.952 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.043 12.213 1.938 1.00 0.00 H new ATOM 547 N PHE A 36 4.901 8.687 3.427 1.00 0.00 N ATOM 548 CA PHE A 36 5.764 7.587 3.051 1.00 0.00 C ATOM 549 C PHE A 36 6.227 7.808 1.625 1.00 0.00 C ATOM 550 O PHE A 36 5.423 8.166 0.765 1.00 0.00 O ATOM 551 CB PHE A 36 4.996 6.267 3.090 1.00 0.00 C ATOM 552 CG PHE A 36 4.761 5.661 4.453 1.00 0.00 C ATOM 553 CD1 PHE A 36 3.662 6.068 5.219 1.00 0.00 C ATOM 554 CD2 PHE A 36 5.639 4.683 4.945 1.00 0.00 C ATOM 555 CE1 PHE A 36 3.429 5.487 6.475 1.00 0.00 C ATOM 556 CE2 PHE A 36 5.410 4.104 6.200 1.00 0.00 C ATOM 557 CZ PHE A 36 4.299 4.498 6.962 1.00 0.00 C ATOM 0 H PHE A 36 4.044 8.717 2.875 1.00 0.00 H new ATOM 0 HA PHE A 36 6.603 7.543 3.745 1.00 0.00 H new ATOM 0 HB2 PHE A 36 4.027 6.422 2.615 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.536 5.541 2.483 1.00 0.00 H new ATOM 0 HD1 PHE A 36 2.994 6.829 4.843 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.491 4.377 4.356 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.581 5.800 7.067 1.00 0.00 H new ATOM 0 HE2 PHE A 36 6.088 3.355 6.581 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.113 4.041 7.923 1.00 0.00 H new ATOM 567 N VAL A 37 7.516 7.599 1.364 1.00 0.00 N ATOM 568 CA VAL A 37 8.023 7.678 0.005 1.00 0.00 C ATOM 569 C VAL A 37 8.814 6.424 -0.301 1.00 0.00 C ATOM 570 O VAL A 37 9.857 6.171 0.292 1.00 0.00 O ATOM 571 CB VAL A 37 8.834 8.955 -0.249 1.00 0.00 C ATOM 572 CG1 VAL A 37 7.888 10.119 -0.465 1.00 0.00 C ATOM 573 CG2 VAL A 37 9.714 9.404 0.899 1.00 0.00 C ATOM 0 H VAL A 37 8.218 7.376 2.070 1.00 0.00 H new ATOM 0 HA VAL A 37 7.177 7.739 -0.679 1.00 0.00 H new ATOM 0 HB VAL A 37 9.460 8.701 -1.104 1.00 0.00 H new ATOM 0 HG11 VAL A 37 8.464 11.027 -0.646 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.251 9.916 -1.326 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.268 10.253 0.421 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.244 10.314 0.617 1.00 0.00 H new ATOM 0 HG22 VAL A 37 9.097 9.600 1.776 1.00 0.00 H new ATOM 0 HG23 VAL A 37 10.436 8.621 1.132 1.00 0.00 H new ATOM 583 N MET A 38 8.310 5.628 -1.239 1.00 0.00 N ATOM 584 CA MET A 38 8.952 4.374 -1.588 1.00 0.00 C ATOM 585 C MET A 38 9.651 4.594 -2.911 1.00 0.00 C ATOM 586 O MET A 38 9.076 5.187 -3.826 1.00 0.00 O ATOM 587 CB MET A 38 7.925 3.248 -1.702 1.00 0.00 C ATOM 588 CG MET A 38 7.362 2.993 -0.310 1.00 0.00 C ATOM 589 SD MET A 38 6.311 1.539 -0.123 1.00 0.00 S ATOM 590 CE MET A 38 7.560 0.368 0.456 1.00 0.00 C ATOM 0 H MET A 38 7.462 5.832 -1.767 1.00 0.00 H new ATOM 0 HA MET A 38 9.662 4.077 -0.816 1.00 0.00 H new ATOM 0 HB2 MET A 38 7.128 3.525 -2.392 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.390 2.345 -2.098 1.00 0.00 H new ATOM 0 HG2 MET A 38 8.197 2.902 0.385 1.00 0.00 H new ATOM 0 HG3 MET A 38 6.789 3.870 -0.007 1.00 0.00 H new ATOM 0 HE1 MET A 38 7.178 -0.648 0.359 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.464 0.475 -0.143 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.792 0.571 1.502 1.00 0.00 H new ATOM 600 N SER A 39 10.888 4.122 -3.017 1.00 0.00 N ATOM 601 CA SER A 39 11.647 4.287 -4.232 1.00 0.00 C ATOM 602 C SER A 39 11.946 2.903 -4.786 1.00 0.00 C ATOM 603 O SER A 39 12.332 1.991 -4.058 1.00 0.00 O ATOM 604 CB SER A 39 12.866 5.169 -3.971 1.00 0.00 C ATOM 605 OG SER A 39 13.896 4.453 -3.330 1.00 0.00 O ATOM 0 H SER A 39 11.378 3.625 -2.273 1.00 0.00 H new ATOM 0 HA SER A 39 11.090 4.818 -5.004 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.234 5.571 -4.915 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.575 6.020 -3.355 1.00 0.00 H new ATOM 0 HG SER A 39 14.662 5.046 -3.179 1.00 0.00 H new ATOM 611 N VAL A 40 11.761 2.757 -6.094 1.00 0.00 N ATOM 612 CA VAL A 40 11.857 1.469 -6.753 1.00 0.00 C ATOM 613 C VAL A 40 12.988 1.483 -7.775 1.00 0.00 C ATOM 614 O VAL A 40 13.130 2.444 -8.531 1.00 0.00 O ATOM 615 CB VAL A 40 10.500 1.113 -7.368 1.00 0.00 C ATOM 616 CG1 VAL A 40 10.131 2.061 -8.501 1.00 0.00 C ATOM 617 CG2 VAL A 40 10.516 -0.314 -7.903 1.00 0.00 C ATOM 0 H VAL A 40 11.541 3.530 -6.722 1.00 0.00 H new ATOM 0 HA VAL A 40 12.103 0.691 -6.031 1.00 0.00 H new ATOM 0 HB VAL A 40 9.755 1.206 -6.578 1.00 0.00 H new ATOM 0 HG11 VAL A 40 9.162 1.777 -8.912 1.00 0.00 H new ATOM 0 HG12 VAL A 40 10.078 3.081 -8.120 1.00 0.00 H new ATOM 0 HG13 VAL A 40 10.888 2.005 -9.283 1.00 0.00 H new ATOM 0 HG21 VAL A 40 9.544 -0.551 -8.337 1.00 0.00 H new ATOM 0 HG22 VAL A 40 11.287 -0.407 -8.668 1.00 0.00 H new ATOM 0 HG23 VAL A 40 10.728 -1.006 -7.088 1.00 0.00 H new ATOM 627 N GLU A 41 13.785 0.412 -7.784 1.00 0.00 N ATOM 628 CA GLU A 41 15.007 0.333 -8.563 1.00 0.00 C ATOM 629 C GLU A 41 14.957 -0.793 -9.587 1.00 0.00 C ATOM 630 O GLU A 41 14.758 -1.954 -9.234 1.00 0.00 O ATOM 631 CB GLU A 41 16.178 0.111 -7.604 1.00 0.00 C ATOM 632 CG GLU A 41 17.497 -0.033 -8.363 1.00 0.00 C ATOM 633 CD GLU A 41 18.657 -0.255 -7.395 1.00 0.00 C ATOM 634 OE1 GLU A 41 18.683 -1.340 -6.773 1.00 0.00 O ATOM 635 OE2 GLU A 41 19.505 0.660 -7.286 1.00 0.00 O1- ATOM 0 H GLU A 41 13.591 -0.430 -7.242 1.00 0.00 H new ATOM 0 HA GLU A 41 15.130 1.265 -9.115 1.00 0.00 H new ATOM 0 HB2 GLU A 41 16.245 0.948 -6.909 1.00 0.00 H new ATOM 0 HB3 GLU A 41 15.999 -0.784 -7.009 1.00 0.00 H new ATOM 0 HG2 GLU A 41 17.432 -0.870 -9.058 1.00 0.00 H new ATOM 0 HG3 GLU A 41 17.680 0.862 -8.958 1.00 0.00 H new ATOM 642 N VAL A 42 15.146 -0.415 -10.859 1.00 0.00 N ATOM 643 CA VAL A 42 15.268 -1.326 -11.988 1.00 0.00 C ATOM 644 C VAL A 42 16.437 -0.864 -12.863 1.00 0.00 C ATOM 645 O VAL A 42 16.557 0.327 -13.136 1.00 0.00 O ATOM 646 CB VAL A 42 13.996 -1.333 -12.842 1.00 0.00 C ATOM 647 CG1 VAL A 42 14.109 -2.477 -13.848 1.00 0.00 C ATOM 648 CG2 VAL A 42 12.727 -1.553 -12.023 1.00 0.00 C ATOM 0 H VAL A 42 15.219 0.565 -11.131 1.00 0.00 H new ATOM 0 HA VAL A 42 15.432 -2.332 -11.603 1.00 0.00 H new ATOM 0 HB VAL A 42 13.916 -0.357 -13.320 1.00 0.00 H new ATOM 0 HG11 VAL A 42 13.214 -2.504 -14.470 1.00 0.00 H new ATOM 0 HG12 VAL A 42 14.985 -2.322 -14.478 1.00 0.00 H new ATOM 0 HG13 VAL A 42 14.209 -3.422 -13.314 1.00 0.00 H new ATOM 0 HG21 VAL A 42 11.861 -1.547 -12.685 1.00 0.00 H new ATOM 0 HG22 VAL A 42 12.786 -2.514 -11.511 1.00 0.00 H new ATOM 0 HG23 VAL A 42 12.626 -0.755 -11.287 1.00 0.00 H new ATOM 658 N ASN A 43 17.293 -1.789 -13.301 1.00 0.00 N ATOM 659 CA ASN A 43 18.451 -1.503 -14.150 1.00 0.00 C ATOM 660 C ASN A 43 19.386 -0.418 -13.594 1.00 0.00 C ATOM 661 O ASN A 43 20.236 0.094 -14.323 1.00 0.00 O ATOM 662 CB ASN A 43 17.974 -1.147 -15.565 1.00 0.00 C ATOM 663 CG ASN A 43 19.066 -1.381 -16.607 1.00 0.00 C ATOM 664 OD1 ASN A 43 20.070 -2.038 -16.340 1.00 0.00 O ATOM 665 ND2 ASN A 43 18.876 -0.841 -17.808 1.00 0.00 N ATOM 0 H ASN A 43 17.199 -2.778 -13.071 1.00 0.00 H new ATOM 0 HA ASN A 43 19.054 -2.411 -14.174 1.00 0.00 H new ATOM 0 HB2 ASN A 43 17.099 -1.746 -15.815 1.00 0.00 H new ATOM 0 HB3 ASN A 43 17.664 -0.102 -15.592 1.00 0.00 H new ATOM 0 HD21 ASN A 43 19.575 -0.967 -18.540 1.00 0.00 H new ATOM 0 HD22 ASN A 43 18.031 -0.301 -17.997 1.00 0.00 H new ATOM 672 N GLY A 44 19.243 -0.053 -12.315 1.00 0.00 N ATOM 673 CA GLY A 44 20.074 0.973 -11.700 1.00 0.00 C ATOM 674 C GLY A 44 19.415 2.344 -11.751 1.00 0.00 C ATOM 675 O GLY A 44 20.036 3.347 -11.406 1.00 0.00 O ATOM 0 H GLY A 44 18.551 -0.461 -11.686 1.00 0.00 H new ATOM 0 HA2 GLY A 44 20.274 0.705 -10.663 1.00 0.00 H new ATOM 0 HA3 GLY A 44 21.037 1.014 -12.210 1.00 0.00 H new ATOM 679 N GLN A 45 18.152 2.391 -12.180 1.00 0.00 N ATOM 680 CA GLN A 45 17.367 3.603 -12.187 1.00 0.00 C ATOM 681 C GLN A 45 16.390 3.505 -11.033 1.00 0.00 C ATOM 682 O GLN A 45 15.721 2.485 -10.868 1.00 0.00 O ATOM 683 CB GLN A 45 16.602 3.726 -13.507 1.00 0.00 C ATOM 684 CG GLN A 45 17.521 4.318 -14.566 1.00 0.00 C ATOM 685 CD GLN A 45 16.874 4.356 -15.947 1.00 0.00 C ATOM 686 OE1 GLN A 45 15.723 3.965 -16.123 1.00 0.00 O ATOM 687 NE2 GLN A 45 17.616 4.832 -16.944 1.00 0.00 N ATOM 0 H GLN A 45 17.651 1.576 -12.533 1.00 0.00 H new ATOM 0 HA GLN A 45 18.007 4.480 -12.085 1.00 0.00 H new ATOM 0 HB2 GLN A 45 16.244 2.747 -13.826 1.00 0.00 H new ATOM 0 HB3 GLN A 45 15.725 4.359 -13.375 1.00 0.00 H new ATOM 0 HG2 GLN A 45 17.804 5.329 -14.273 1.00 0.00 H new ATOM 0 HG3 GLN A 45 18.439 3.732 -14.614 1.00 0.00 H new ATOM 0 HE21 GLN A 45 18.569 5.149 -16.764 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.232 4.880 -17.888 1.00 0.00 H new ATOM 696 N VAL A 46 16.316 4.573 -10.240 1.00 0.00 N ATOM 697 CA VAL A 46 15.499 4.578 -9.045 1.00 0.00 C ATOM 698 C VAL A 46 14.490 5.711 -9.149 1.00 0.00 C ATOM 699 O VAL A 46 14.841 6.827 -9.530 1.00 0.00 O ATOM 700 CB VAL A 46 16.389 4.716 -7.803 1.00 0.00 C ATOM 701 CG1 VAL A 46 15.539 4.538 -6.546 1.00 0.00 C ATOM 702 CG2 VAL A 46 17.498 3.668 -7.798 1.00 0.00 C ATOM 0 H VAL A 46 16.817 5.445 -10.411 1.00 0.00 H new ATOM 0 HA VAL A 46 14.955 3.638 -8.950 1.00 0.00 H new ATOM 0 HB VAL A 46 16.843 5.707 -7.821 1.00 0.00 H new ATOM 0 HG11 VAL A 46 16.170 4.636 -5.663 1.00 0.00 H new ATOM 0 HG12 VAL A 46 14.761 5.301 -6.522 1.00 0.00 H new ATOM 0 HG13 VAL A 46 15.078 3.550 -6.555 1.00 0.00 H new ATOM 0 HG21 VAL A 46 18.112 3.792 -6.906 1.00 0.00 H new ATOM 0 HG22 VAL A 46 17.057 2.671 -7.800 1.00 0.00 H new ATOM 0 HG23 VAL A 46 18.119 3.791 -8.685 1.00 0.00 H new ATOM 712 N PHE A 47 13.236 5.411 -8.810 1.00 0.00 N ATOM 713 CA PHE A 47 12.152 6.373 -8.897 1.00 0.00 C ATOM 714 C PHE A 47 11.358 6.346 -7.603 1.00 0.00 C ATOM 715 O PHE A 47 11.046 5.277 -7.087 1.00 0.00 O ATOM 716 CB PHE A 47 11.288 6.053 -10.110 1.00 0.00 C ATOM 717 CG PHE A 47 11.949 6.439 -11.411 1.00 0.00 C ATOM 718 CD1 PHE A 47 12.825 5.560 -12.066 1.00 0.00 C ATOM 719 CD2 PHE A 47 11.681 7.696 -11.969 1.00 0.00 C ATOM 720 CE1 PHE A 47 13.431 5.940 -13.269 1.00 0.00 C ATOM 721 CE2 PHE A 47 12.308 8.087 -13.161 1.00 0.00 C ATOM 722 CZ PHE A 47 13.192 7.210 -13.809 1.00 0.00 C ATOM 0 H PHE A 47 12.950 4.494 -8.468 1.00 0.00 H new ATOM 0 HA PHE A 47 12.541 7.383 -9.028 1.00 0.00 H new ATOM 0 HB2 PHE A 47 11.066 4.986 -10.122 1.00 0.00 H new ATOM 0 HB3 PHE A 47 10.336 6.576 -10.021 1.00 0.00 H new ATOM 0 HD1 PHE A 47 13.032 4.589 -11.641 1.00 0.00 H new ATOM 0 HD2 PHE A 47 10.989 8.366 -11.480 1.00 0.00 H new ATOM 0 HE1 PHE A 47 14.085 5.251 -13.783 1.00 0.00 H new ATOM 0 HE2 PHE A 47 12.111 9.063 -13.580 1.00 0.00 H new ATOM 0 HZ PHE A 47 13.686 7.513 -14.720 1.00 0.00 H new ATOM 732 N GLU A 48 11.038 7.536 -7.089 1.00 0.00 N ATOM 733 CA GLU A 48 10.467 7.713 -5.764 1.00 0.00 C ATOM 734 C GLU A 48 9.033 8.219 -5.877 1.00 0.00 C ATOM 735 O GLU A 48 8.752 9.124 -6.663 1.00 0.00 O ATOM 736 CB GLU A 48 11.350 8.706 -5.006 1.00 0.00 C ATOM 737 CG GLU A 48 11.026 8.684 -3.516 1.00 0.00 C ATOM 738 CD GLU A 48 11.686 9.860 -2.804 1.00 0.00 C ATOM 739 OE1 GLU A 48 12.913 9.782 -2.579 1.00 0.00 O ATOM 740 OE2 GLU A 48 10.955 10.828 -2.490 1.00 0.00 O1- ATOM 0 H GLU A 48 11.173 8.412 -7.594 1.00 0.00 H new ATOM 0 HA GLU A 48 10.434 6.767 -5.224 1.00 0.00 H new ATOM 0 HB2 GLU A 48 12.400 8.457 -5.159 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.199 9.710 -5.402 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.946 8.725 -3.373 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.370 7.747 -3.078 1.00 0.00 H new ATOM 747 N GLY A 49 8.124 7.636 -5.088 1.00 0.00 N ATOM 748 CA GLY A 49 6.717 8.010 -5.102 1.00 0.00 C ATOM 749 C GLY A 49 6.216 8.252 -3.685 1.00 0.00 C ATOM 750 O GLY A 49 6.512 7.463 -2.784 1.00 0.00 O ATOM 0 H GLY A 49 8.348 6.894 -4.425 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.580 8.910 -5.701 1.00 0.00 H new ATOM 0 HA3 GLY A 49 6.130 7.221 -5.572 1.00 0.00 H new ATOM 754 N SER A 50 5.462 9.344 -3.498 1.00 0.00 N ATOM 755 CA SER A 50 4.981 9.765 -2.187 1.00 0.00 C ATOM 756 C SER A 50 3.498 9.460 -2.023 1.00 0.00 C ATOM 757 O SER A 50 2.663 9.899 -2.814 1.00 0.00 O ATOM 758 CB SER A 50 5.256 11.258 -1.979 1.00 0.00 C ATOM 759 OG SER A 50 4.542 12.038 -2.913 1.00 0.00 O ATOM 0 H SER A 50 5.171 9.958 -4.258 1.00 0.00 H new ATOM 0 HA SER A 50 5.520 9.201 -1.426 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.972 11.546 -0.967 1.00 0.00 H new ATOM 0 HB3 SER A 50 6.324 11.452 -2.078 1.00 0.00 H new ATOM 0 HG SER A 50 3.723 11.567 -3.175 1.00 0.00 H new ATOM 765 N GLY A 51 3.176 8.696 -0.977 1.00 0.00 N ATOM 766 CA GLY A 51 1.806 8.348 -0.654 1.00 0.00 C ATOM 767 C GLY A 51 1.505 8.457 0.839 1.00 0.00 C ATOM 768 O GLY A 51 2.408 8.341 1.671 1.00 0.00 O ATOM 0 H GLY A 51 3.865 8.305 -0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.130 9.002 -1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 51 1.606 7.330 -0.987 1.00 0.00 H new ATOM 772 N PRO A 52 0.230 8.679 1.178 1.00 0.00 N ATOM 773 CA PRO A 52 -0.281 8.465 2.514 1.00 0.00 C ATOM 774 C PRO A 52 -0.380 6.948 2.652 1.00 0.00 C ATOM 775 O PRO A 52 -0.851 6.294 1.723 1.00 0.00 O ATOM 776 CB PRO A 52 -1.647 9.144 2.542 1.00 0.00 C ATOM 777 CG PRO A 52 -2.125 9.026 1.097 1.00 0.00 C ATOM 778 CD PRO A 52 -0.828 9.130 0.292 1.00 0.00 C ATOM 0 HA PRO A 52 0.325 8.865 3.327 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -2.329 8.649 3.233 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.573 10.185 2.858 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.636 8.080 0.918 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.825 9.820 0.838 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -0.875 8.513 -0.605 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -0.653 10.155 -0.035 1.00 0.00 H new ATOM 786 N THR A 53 0.059 6.399 3.788 1.00 0.00 N ATOM 787 CA THR A 53 0.237 4.960 3.996 1.00 0.00 C ATOM 788 C THR A 53 1.100 4.323 2.891 1.00 0.00 C ATOM 789 O THR A 53 1.419 4.954 1.885 1.00 0.00 O ATOM 790 CB THR A 53 -1.101 4.242 4.271 1.00 0.00 C ATOM 791 OG1 THR A 53 -0.878 2.861 4.439 1.00 0.00 O ATOM 792 CG2 THR A 53 -2.176 4.408 3.201 1.00 0.00 C ATOM 0 H THR A 53 0.306 6.955 4.607 1.00 0.00 H new ATOM 0 HA THR A 53 0.812 4.821 4.911 1.00 0.00 H new ATOM 0 HB THR A 53 -1.481 4.723 5.172 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.731 2.411 4.615 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.072 3.863 3.498 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.416 5.465 3.087 1.00 0.00 H new ATOM 0 HG23 THR A 53 -1.809 4.015 2.253 1.00 0.00 H new ATOM 800 N LYS A 54 1.492 3.055 3.071 1.00 0.00 N ATOM 801 CA LYS A 54 2.439 2.390 2.179 1.00 0.00 C ATOM 802 C LYS A 54 1.868 2.084 0.792 1.00 0.00 C ATOM 803 O LYS A 54 2.639 1.897 -0.148 1.00 0.00 O ATOM 804 CB LYS A 54 2.903 1.084 2.834 1.00 0.00 C ATOM 805 CG LYS A 54 3.661 1.345 4.141 1.00 0.00 C ATOM 806 CD LYS A 54 4.106 0.010 4.735 1.00 0.00 C ATOM 807 CE LYS A 54 4.960 0.235 5.985 1.00 0.00 C ATOM 808 NZ LYS A 54 5.446 -1.041 6.544 1.00 0.00 N1+ ATOM 0 H LYS A 54 1.161 2.467 3.836 1.00 0.00 H new ATOM 0 HA LYS A 54 3.269 3.080 2.027 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.039 0.450 3.034 1.00 0.00 H new ATOM 0 HB3 LYS A 54 3.546 0.538 2.143 1.00 0.00 H new ATOM 0 HG2 LYS A 54 4.527 1.980 3.953 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.022 1.876 4.847 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.233 -0.591 4.988 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.676 -0.552 3.995 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.809 0.872 5.737 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.374 0.763 6.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.021 -0.853 7.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.635 -1.638 6.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.025 -1.533 5.834 1.00 0.00 H new ATOM 822 N LYS A 55 0.539 2.031 0.648 1.00 0.00 N ATOM 823 CA LYS A 55 -0.116 1.623 -0.591 1.00 0.00 C ATOM 824 C LYS A 55 0.325 2.460 -1.790 1.00 0.00 C ATOM 825 O LYS A 55 1.104 2.011 -2.630 1.00 0.00 O ATOM 826 CB LYS A 55 -1.634 1.684 -0.402 1.00 0.00 C ATOM 827 CG LYS A 55 -2.347 1.230 -1.680 1.00 0.00 C ATOM 828 CD LYS A 55 -3.844 1.467 -1.524 1.00 0.00 C ATOM 829 CE LYS A 55 -4.543 1.207 -2.861 1.00 0.00 C ATOM 830 NZ LYS A 55 -5.982 1.522 -2.784 1.00 0.00 N1+ ATOM 0 H LYS A 55 -0.112 2.272 1.395 1.00 0.00 H new ATOM 0 HA LYS A 55 0.184 0.599 -0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -1.929 1.048 0.433 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.936 2.701 -0.151 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -1.966 1.781 -2.540 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.150 0.174 -1.866 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.249 0.809 -0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -4.029 2.490 -1.197 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.078 1.810 -3.640 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.412 0.163 -3.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.428 1.336 -3.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -6.429 0.928 -2.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -6.105 2.525 -2.536 1.00 0.00 H new ATOM 844 N LYS A 56 -0.192 3.690 -1.846 1.00 0.00 N ATOM 845 CA LYS A 56 0.030 4.634 -2.932 1.00 0.00 C ATOM 846 C LYS A 56 1.507 4.904 -3.196 1.00 0.00 C ATOM 847 O LYS A 56 1.896 5.122 -4.340 1.00 0.00 O ATOM 848 CB LYS A 56 -0.694 5.928 -2.579 1.00 0.00 C ATOM 849 CG LYS A 56 -0.523 6.911 -3.733 1.00 0.00 C ATOM 850 CD LYS A 56 -1.345 8.166 -3.495 1.00 0.00 C ATOM 851 CE LYS A 56 -1.300 8.961 -4.792 1.00 0.00 C ATOM 852 NZ LYS A 56 -2.077 10.213 -4.685 1.00 0.00 N1+ ATOM 0 H LYS A 56 -0.794 4.063 -1.112 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.361 4.202 -3.853 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.752 5.733 -2.401 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.288 6.350 -1.659 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.529 7.174 -3.840 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.831 6.440 -4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.372 7.913 -3.230 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.936 8.747 -2.669 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.265 9.194 -5.042 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.696 8.354 -5.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.026 10.731 -5.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.070 9.988 -4.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.683 10.802 -3.924 1.00 0.00 H new ATOM 866 N ALA A 57 2.336 4.896 -2.149 1.00 0.00 N ATOM 867 CA ALA A 57 3.755 5.170 -2.296 1.00 0.00 C ATOM 868 C ALA A 57 4.407 4.237 -3.321 1.00 0.00 C ATOM 869 O ALA A 57 4.819 4.687 -4.390 1.00 0.00 O ATOM 870 CB ALA A 57 4.426 5.065 -0.924 1.00 0.00 C ATOM 0 H ALA A 57 2.042 4.702 -1.192 1.00 0.00 H new ATOM 0 HA ALA A 57 3.887 6.182 -2.679 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.492 5.269 -1.024 1.00 0.00 H new ATOM 0 HB2 ALA A 57 3.980 5.791 -0.244 1.00 0.00 H new ATOM 0 HB3 ALA A 57 4.285 4.060 -0.526 1.00 0.00 H new ATOM 876 N LYS A 58 4.501 2.940 -3.007 1.00 0.00 N ATOM 877 CA LYS A 58 5.106 1.964 -3.904 1.00 0.00 C ATOM 878 C LYS A 58 4.420 1.988 -5.273 1.00 0.00 C ATOM 879 O LYS A 58 5.071 1.834 -6.304 1.00 0.00 O ATOM 880 CB LYS A 58 5.080 0.571 -3.260 1.00 0.00 C ATOM 881 CG LYS A 58 3.886 -0.272 -3.694 1.00 0.00 C ATOM 882 CD LYS A 58 3.713 -1.475 -2.766 1.00 0.00 C ATOM 883 CE LYS A 58 2.668 -2.433 -3.343 1.00 0.00 C ATOM 884 NZ LYS A 58 1.350 -1.784 -3.473 1.00 0.00 N1+ ATOM 0 H LYS A 58 4.161 2.545 -2.130 1.00 0.00 H new ATOM 0 HA LYS A 58 6.150 2.228 -4.072 1.00 0.00 H new ATOM 0 HB2 LYS A 58 6.000 0.044 -3.514 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.064 0.680 -2.176 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.981 0.336 -3.683 1.00 0.00 H new ATOM 0 HG3 LYS A 58 4.028 -0.614 -4.719 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.665 -1.992 -2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.404 -1.140 -1.776 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.998 -2.787 -4.320 1.00 0.00 H new ATOM 0 HE3 LYS A 58 2.581 -3.308 -2.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 0.632 -2.500 -3.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.101 -1.321 -2.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.386 -1.073 -4.231 1.00 0.00 H new ATOM 898 N LEU A 59 3.093 2.177 -5.266 1.00 0.00 N ATOM 899 CA LEU A 59 2.270 2.236 -6.466 1.00 0.00 C ATOM 900 C LEU A 59 2.775 3.300 -7.431 1.00 0.00 C ATOM 901 O LEU A 59 3.204 2.996 -8.542 1.00 0.00 O ATOM 902 CB LEU A 59 0.819 2.471 -6.031 1.00 0.00 C ATOM 903 CG LEU A 59 -0.218 2.486 -7.159 1.00 0.00 C ATOM 904 CD1 LEU A 59 -0.247 3.801 -7.937 1.00 0.00 C ATOM 905 CD2 LEU A 59 0.081 1.380 -8.160 1.00 0.00 C ATOM 0 H LEU A 59 2.558 2.295 -4.405 1.00 0.00 H new ATOM 0 HA LEU A 59 2.328 1.296 -7.015 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.542 1.694 -5.318 1.00 0.00 H new ATOM 0 HB3 LEU A 59 0.767 3.422 -5.502 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.183 2.346 -6.672 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -1.003 3.744 -8.720 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -0.488 4.620 -7.259 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.730 3.979 -8.387 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.662 1.400 -8.957 1.00 0.00 H new ATOM 0 HD22 LEU A 59 1.073 1.532 -8.585 1.00 0.00 H new ATOM 0 HD23 LEU A 59 0.047 0.414 -7.656 1.00 0.00 H new ATOM 917 N HIS A 60 2.714 4.558 -7.001 1.00 0.00 N ATOM 918 CA HIS A 60 3.161 5.687 -7.790 1.00 0.00 C ATOM 919 C HIS A 60 4.608 5.509 -8.233 1.00 0.00 C ATOM 920 O HIS A 60 4.951 5.817 -9.375 1.00 0.00 O ATOM 921 CB HIS A 60 2.979 6.961 -6.964 1.00 0.00 C ATOM 922 CG HIS A 60 3.100 8.230 -7.764 1.00 0.00 C ATOM 923 ND1 HIS A 60 3.681 9.418 -7.310 1.00 0.00 N ATOM 924 CD2 HIS A 60 2.656 8.401 -9.043 1.00 0.00 C ATOM 925 CE1 HIS A 60 3.560 10.279 -8.336 1.00 0.00 C ATOM 926 NE2 HIS A 60 2.956 9.695 -9.387 1.00 0.00 N ATOM 0 H HIS A 60 2.348 4.817 -6.085 1.00 0.00 H new ATOM 0 HA HIS A 60 2.564 5.759 -8.699 1.00 0.00 H new ATOM 0 HB2 HIS A 60 1.999 6.936 -6.487 1.00 0.00 H new ATOM 0 HB3 HIS A 60 3.722 6.974 -6.166 1.00 0.00 H new ATOM 0 HD2 HIS A 60 2.166 7.664 -9.662 1.00 0.00 H new ATOM 0 HE1 HIS A 60 3.902 11.303 -8.319 1.00 0.00 H new ATOM 0 HE2 HIS A 60 2.756 10.137 -10.284 1.00 0.00 H new ATOM 934 N ALA A 61 5.466 5.015 -7.334 1.00 0.00 N ATOM 935 CA ALA A 61 6.843 4.715 -7.685 1.00 0.00 C ATOM 936 C ALA A 61 6.892 3.757 -8.873 1.00 0.00 C ATOM 937 O ALA A 61 7.613 4.004 -9.835 1.00 0.00 O ATOM 938 CB ALA A 61 7.556 4.135 -6.464 1.00 0.00 C ATOM 0 H ALA A 61 5.225 4.818 -6.363 1.00 0.00 H new ATOM 0 HA ALA A 61 7.356 5.629 -7.985 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.591 3.907 -6.721 1.00 0.00 H new ATOM 0 HB2 ALA A 61 7.535 4.861 -5.651 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.052 3.222 -6.148 1.00 0.00 H new ATOM 944 N ALA A 62 6.122 2.664 -8.805 1.00 0.00 N ATOM 945 CA ALA A 62 6.025 1.693 -9.884 1.00 0.00 C ATOM 946 C ALA A 62 5.609 2.344 -11.200 1.00 0.00 C ATOM 947 O ALA A 62 6.188 2.043 -12.239 1.00 0.00 O ATOM 948 CB ALA A 62 5.048 0.586 -9.493 1.00 0.00 C ATOM 0 H ALA A 62 5.549 2.434 -7.993 1.00 0.00 H new ATOM 0 HA ALA A 62 7.013 1.261 -10.042 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.977 -0.140 -10.303 1.00 0.00 H new ATOM 0 HB2 ALA A 62 5.404 0.089 -8.590 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.065 1.018 -9.306 1.00 0.00 H new ATOM 954 N GLU A 63 4.608 3.230 -11.167 1.00 0.00 N ATOM 955 CA GLU A 63 4.156 3.953 -12.349 1.00 0.00 C ATOM 956 C GLU A 63 5.310 4.705 -13.011 1.00 0.00 C ATOM 957 O GLU A 63 5.607 4.522 -14.198 1.00 0.00 O ATOM 958 CB GLU A 63 3.049 4.930 -11.930 1.00 0.00 C ATOM 959 CG GLU A 63 1.800 4.193 -11.443 1.00 0.00 C ATOM 960 CD GLU A 63 0.806 4.015 -12.587 1.00 0.00 C ATOM 961 OE1 GLU A 63 1.230 3.521 -13.653 1.00 0.00 O1- ATOM 962 OE2 GLU A 63 -0.375 4.373 -12.382 1.00 0.00 O ATOM 0 H GLU A 63 4.092 3.462 -10.318 1.00 0.00 H new ATOM 0 HA GLU A 63 3.770 3.243 -13.080 1.00 0.00 H new ATOM 0 HB2 GLU A 63 3.419 5.582 -11.139 1.00 0.00 H new ATOM 0 HB3 GLU A 63 2.789 5.569 -12.774 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.079 3.219 -11.040 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.334 4.752 -10.632 1.00 0.00 H new ATOM 969 N LYS A 64 5.975 5.558 -12.224 1.00 0.00 N ATOM 970 CA LYS A 64 7.117 6.323 -12.714 1.00 0.00 C ATOM 971 C LYS A 64 8.166 5.383 -13.290 1.00 0.00 C ATOM 972 O LYS A 64 8.555 5.503 -14.450 1.00 0.00 O ATOM 973 CB LYS A 64 7.739 7.126 -11.570 1.00 0.00 C ATOM 974 CG LYS A 64 6.838 8.262 -11.100 1.00 0.00 C ATOM 975 CD LYS A 64 7.543 8.993 -9.954 1.00 0.00 C ATOM 976 CE LYS A 64 6.696 10.158 -9.438 1.00 0.00 C ATOM 977 NZ LYS A 64 6.531 11.201 -10.467 1.00 0.00 N1+ ATOM 0 H LYS A 64 5.739 5.733 -11.247 1.00 0.00 H new ATOM 0 HA LYS A 64 6.771 7.004 -13.492 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.946 6.460 -10.733 1.00 0.00 H new ATOM 0 HB3 LYS A 64 8.695 7.535 -11.895 1.00 0.00 H new ATOM 0 HG2 LYS A 64 6.635 8.950 -11.921 1.00 0.00 H new ATOM 0 HG3 LYS A 64 5.877 7.871 -10.766 1.00 0.00 H new ATOM 0 HD2 LYS A 64 7.740 8.295 -9.140 1.00 0.00 H new ATOM 0 HD3 LYS A 64 8.509 9.365 -10.296 1.00 0.00 H new ATOM 0 HE2 LYS A 64 5.717 9.790 -9.131 1.00 0.00 H new ATOM 0 HE3 LYS A 64 7.167 10.588 -8.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 6.133 12.058 -10.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 7.456 11.424 -10.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 5.888 10.858 -11.209 1.00 0.00 H new ATOM 991 N ALA A 65 8.613 4.443 -12.458 1.00 0.00 N ATOM 992 CA ALA A 65 9.652 3.503 -12.811 1.00 0.00 C ATOM 993 C ALA A 65 9.333 2.707 -14.067 1.00 0.00 C ATOM 994 O ALA A 65 10.171 2.631 -14.955 1.00 0.00 O ATOM 995 CB ALA A 65 9.908 2.580 -11.631 1.00 0.00 C ATOM 0 H ALA A 65 8.254 4.319 -11.511 1.00 0.00 H new ATOM 0 HA ALA A 65 10.553 4.072 -13.042 1.00 0.00 H new ATOM 0 HB1 ALA A 65 10.691 1.867 -11.890 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.223 3.169 -10.770 1.00 0.00 H new ATOM 0 HB3 ALA A 65 8.993 2.041 -11.386 1.00 0.00 H new ATOM 1001 N LEU A 66 8.139 2.112 -14.159 1.00 0.00 N ATOM 1002 CA LEU A 66 7.771 1.333 -15.332 1.00 0.00 C ATOM 1003 C LEU A 66 7.911 2.176 -16.596 1.00 0.00 C ATOM 1004 O LEU A 66 8.558 1.742 -17.547 1.00 0.00 O ATOM 1005 CB LEU A 66 6.394 0.670 -15.134 1.00 0.00 C ATOM 1006 CG LEU A 66 5.159 1.515 -15.456 1.00 0.00 C ATOM 1007 CD1 LEU A 66 4.808 1.457 -16.941 1.00 0.00 C ATOM 1008 CD2 LEU A 66 3.957 0.956 -14.695 1.00 0.00 C ATOM 0 H LEU A 66 7.420 2.158 -13.437 1.00 0.00 H new ATOM 0 HA LEU A 66 8.464 0.503 -15.466 1.00 0.00 H new ATOM 0 HB2 LEU A 66 6.359 -0.228 -15.751 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.321 0.346 -14.096 1.00 0.00 H new ATOM 0 HG LEU A 66 5.384 2.543 -15.172 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.926 2.069 -17.131 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.645 1.835 -17.528 1.00 0.00 H new ATOM 0 HD13 LEU A 66 4.602 0.425 -17.226 1.00 0.00 H new ATOM 0 HD21 LEU A 66 3.074 1.554 -14.920 1.00 0.00 H new ATOM 0 HD22 LEU A 66 3.783 -0.077 -14.997 1.00 0.00 H new ATOM 0 HD23 LEU A 66 4.156 0.992 -13.624 1.00 0.00 H new ATOM 1020 N ARG A 67 7.309 3.375 -16.627 1.00 0.00 N ATOM 1021 CA ARG A 67 7.386 4.208 -17.817 1.00 0.00 C ATOM 1022 C ARG A 67 8.822 4.601 -18.148 1.00 0.00 C ATOM 1023 O ARG A 67 9.194 4.681 -19.319 1.00 0.00 O ATOM 1024 CB ARG A 67 6.503 5.433 -17.655 1.00 0.00 C ATOM 1025 CG ARG A 67 5.050 4.963 -17.616 1.00 0.00 C ATOM 1026 CD ARG A 67 4.129 6.179 -17.624 1.00 0.00 C ATOM 1027 NE ARG A 67 2.712 5.794 -17.615 1.00 0.00 N ATOM 1028 CZ ARG A 67 2.096 5.175 -16.604 1.00 0.00 C ATOM 1029 NH1 ARG A 67 2.746 4.850 -15.489 1.00 0.00 N1+ ATOM 1030 NH2 ARG A 67 0.807 4.870 -16.698 1.00 0.00 N ATOM 0 H ARG A 67 6.776 3.775 -15.855 1.00 0.00 H new ATOM 0 HA ARG A 67 7.020 3.622 -18.660 1.00 0.00 H new ATOM 0 HB2 ARG A 67 6.756 5.967 -16.739 1.00 0.00 H new ATOM 0 HB3 ARG A 67 6.658 6.127 -18.481 1.00 0.00 H new ATOM 0 HG2 ARG A 67 4.838 4.326 -18.475 1.00 0.00 H new ATOM 0 HG3 ARG A 67 4.873 4.364 -16.723 1.00 0.00 H new ATOM 0 HD2 ARG A 67 4.342 6.801 -16.754 1.00 0.00 H new ATOM 0 HD3 ARG A 67 4.335 6.784 -18.507 1.00 0.00 H new ATOM 0 HE ARG A 67 2.157 6.016 -18.442 1.00 0.00 H new ATOM 0 HH11 ARG A 67 3.737 5.073 -15.393 1.00 0.00 H new ATOM 0 HH12 ARG A 67 2.254 4.378 -14.731 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.287 5.108 -17.542 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.337 4.397 -15.926 1.00 0.00 H new ATOM 1044 N SER A 68 9.631 4.845 -17.124 1.00 0.00 N ATOM 1045 CA SER A 68 11.038 5.126 -17.323 1.00 0.00 C ATOM 1046 C SER A 68 11.766 3.912 -17.906 1.00 0.00 C ATOM 1047 O SER A 68 12.432 4.003 -18.935 1.00 0.00 O ATOM 1048 CB SER A 68 11.650 5.574 -16.001 1.00 0.00 C ATOM 1049 OG SER A 68 10.932 6.699 -15.532 1.00 0.00 O ATOM 0 H SER A 68 9.332 4.853 -16.149 1.00 0.00 H new ATOM 0 HA SER A 68 11.148 5.932 -18.049 1.00 0.00 H new ATOM 0 HB2 SER A 68 11.607 4.766 -15.271 1.00 0.00 H new ATOM 0 HB3 SER A 68 12.702 5.826 -16.137 1.00 0.00 H new ATOM 0 HG SER A 68 11.368 7.054 -14.730 1.00 0.00 H new ATOM 1055 N PHE A 69 11.637 2.780 -17.209 1.00 0.00 N ATOM 1056 CA PHE A 69 12.287 1.509 -17.495 1.00 0.00 C ATOM 1057 C PHE A 69 12.041 0.990 -18.905 1.00 0.00 C ATOM 1058 O PHE A 69 12.966 0.467 -19.520 1.00 0.00 O ATOM 1059 CB PHE A 69 11.804 0.490 -16.466 1.00 0.00 C ATOM 1060 CG PHE A 69 12.389 -0.897 -16.597 1.00 0.00 C ATOM 1061 CD1 PHE A 69 13.731 -1.096 -16.965 1.00 0.00 C ATOM 1062 CD2 PHE A 69 11.568 -2.001 -16.338 1.00 0.00 C ATOM 1063 CE1 PHE A 69 14.252 -2.397 -16.993 1.00 0.00 C ATOM 1064 CE2 PHE A 69 12.079 -3.299 -16.427 1.00 0.00 C ATOM 1065 CZ PHE A 69 13.426 -3.500 -16.744 1.00 0.00 C ATOM 0 H PHE A 69 11.040 2.729 -16.383 1.00 0.00 H new ATOM 0 HA PHE A 69 13.364 1.667 -17.430 1.00 0.00 H new ATOM 0 HB2 PHE A 69 12.033 0.869 -15.470 1.00 0.00 H new ATOM 0 HB3 PHE A 69 10.719 0.415 -16.536 1.00 0.00 H new ATOM 0 HD1 PHE A 69 14.355 -0.254 -17.224 1.00 0.00 H new ATOM 0 HD2 PHE A 69 10.533 -1.849 -16.068 1.00 0.00 H new ATOM 0 HE1 PHE A 69 15.299 -2.550 -17.208 1.00 0.00 H new ATOM 0 HE2 PHE A 69 11.433 -4.147 -16.251 1.00 0.00 H new ATOM 0 HZ PHE A 69 13.827 -4.501 -16.797 1.00 0.00 H new ATOM 1075 N VAL A 70 10.820 1.121 -19.437 1.00 0.00 N ATOM 1076 CA VAL A 70 10.545 0.720 -20.814 1.00 0.00 C ATOM 1077 C VAL A 70 11.483 1.409 -21.813 1.00 0.00 C ATOM 1078 O VAL A 70 11.562 0.985 -22.966 1.00 0.00 O ATOM 1079 CB VAL A 70 9.067 0.886 -21.195 1.00 0.00 C ATOM 1080 CG1 VAL A 70 8.214 -0.096 -20.388 1.00 0.00 C ATOM 1081 CG2 VAL A 70 8.565 2.305 -20.962 1.00 0.00 C ATOM 0 H VAL A 70 10.015 1.499 -18.937 1.00 0.00 H new ATOM 0 HA VAL A 70 10.754 -0.348 -20.870 1.00 0.00 H new ATOM 0 HB VAL A 70 8.980 0.677 -22.261 1.00 0.00 H new ATOM 0 HG11 VAL A 70 7.165 0.024 -20.660 1.00 0.00 H new ATOM 0 HG12 VAL A 70 8.531 -1.116 -20.605 1.00 0.00 H new ATOM 0 HG13 VAL A 70 8.338 0.104 -19.324 1.00 0.00 H new ATOM 0 HG21 VAL A 70 7.515 2.371 -21.247 1.00 0.00 H new ATOM 0 HG22 VAL A 70 8.672 2.560 -19.908 1.00 0.00 H new ATOM 0 HG23 VAL A 70 9.149 3.001 -21.565 1.00 0.00 H new ATOM 1091 N GLN A 71 12.180 2.470 -21.388 1.00 0.00 N ATOM 1092 CA GLN A 71 13.123 3.187 -22.234 1.00 0.00 C ATOM 1093 C GLN A 71 14.562 2.748 -21.956 1.00 0.00 C ATOM 1094 O GLN A 71 15.467 3.104 -22.710 1.00 0.00 O ATOM 1095 CB GLN A 71 12.970 4.696 -22.008 1.00 0.00 C ATOM 1096 CG GLN A 71 11.518 5.139 -22.209 1.00 0.00 C ATOM 1097 CD GLN A 71 11.335 6.613 -21.877 1.00 0.00 C ATOM 1098 OE1 GLN A 71 12.025 7.474 -22.416 1.00 0.00 O ATOM 1099 NE2 GLN A 71 10.398 6.915 -20.981 1.00 0.00 N ATOM 0 H GLN A 71 12.101 2.851 -20.445 1.00 0.00 H new ATOM 0 HA GLN A 71 12.902 2.953 -23.275 1.00 0.00 H new ATOM 0 HB2 GLN A 71 13.295 4.951 -20.999 1.00 0.00 H new ATOM 0 HB3 GLN A 71 13.618 5.238 -22.698 1.00 0.00 H new ATOM 0 HG2 GLN A 71 11.221 4.958 -23.242 1.00 0.00 H new ATOM 0 HG3 GLN A 71 10.862 4.539 -21.578 1.00 0.00 H new ATOM 0 HE21 GLN A 71 9.843 6.173 -20.553 1.00 0.00 H new ATOM 0 HE22 GLN A 71 10.235 7.888 -20.722 1.00 0.00 H new ATOM 1108 N PHE A 72 14.781 1.978 -20.882 1.00 0.00 N ATOM 1109 CA PHE A 72 16.083 1.412 -20.558 1.00 0.00 C ATOM 1110 C PHE A 72 15.924 0.044 -19.882 1.00 0.00 C ATOM 1111 O PHE A 72 16.296 -0.124 -18.721 1.00 0.00 O ATOM 1112 CB PHE A 72 16.853 2.344 -19.623 1.00 0.00 C ATOM 1113 CG PHE A 72 16.869 3.802 -20.037 1.00 0.00 C ATOM 1114 CD1 PHE A 72 15.860 4.667 -19.584 1.00 0.00 C ATOM 1115 CD2 PHE A 72 17.886 4.290 -20.871 1.00 0.00 C ATOM 1116 CE1 PHE A 72 15.862 6.015 -19.962 1.00 0.00 C ATOM 1117 CE2 PHE A 72 17.892 5.640 -21.246 1.00 0.00 C ATOM 1118 CZ PHE A 72 16.882 6.503 -20.794 1.00 0.00 C ATOM 0 H PHE A 72 14.051 1.733 -20.214 1.00 0.00 H new ATOM 0 HA PHE A 72 16.637 1.292 -21.489 1.00 0.00 H new ATOM 0 HB2 PHE A 72 16.420 2.271 -18.625 1.00 0.00 H new ATOM 0 HB3 PHE A 72 17.882 1.992 -19.551 1.00 0.00 H new ATOM 0 HD1 PHE A 72 15.078 4.291 -18.941 1.00 0.00 H new ATOM 0 HD2 PHE A 72 18.662 3.627 -21.223 1.00 0.00 H new ATOM 0 HE1 PHE A 72 15.082 6.677 -19.615 1.00 0.00 H new ATOM 0 HE2 PHE A 72 18.677 6.018 -21.885 1.00 0.00 H new ATOM 0 HZ PHE A 72 16.889 7.543 -21.086 1.00 0.00 H new ATOM 1128 N PRO A 73 15.378 -0.945 -20.598 1.00 0.00 N ATOM 1129 CA PRO A 73 15.258 -2.310 -20.134 1.00 0.00 C ATOM 1130 C PRO A 73 16.617 -3.019 -20.101 1.00 0.00 C ATOM 1131 O PRO A 73 16.726 -4.113 -19.548 1.00 0.00 O ATOM 1132 CB PRO A 73 14.299 -2.977 -21.113 1.00 0.00 C ATOM 1133 CG PRO A 73 14.576 -2.224 -22.417 1.00 0.00 C ATOM 1134 CD PRO A 73 14.829 -0.800 -21.925 1.00 0.00 C ATOM 0 HA PRO A 73 14.888 -2.357 -19.110 1.00 0.00 H new ATOM 0 HB2 PRO A 73 14.497 -4.044 -21.211 1.00 0.00 H new ATOM 0 HB3 PRO A 73 13.261 -2.873 -20.798 1.00 0.00 H new ATOM 0 HG2 PRO A 73 15.438 -2.630 -22.946 1.00 0.00 H new ATOM 0 HG3 PRO A 73 13.730 -2.273 -23.102 1.00 0.00 H new ATOM 0 HD2 PRO A 73 15.522 -0.275 -22.582 1.00 0.00 H new ATOM 0 HD3 PRO A 73 13.906 -0.221 -21.907 1.00 0.00 H new