USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 328 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 12 ASN : amide:sc= -5.29! C(o=-5.3!,f=-19!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.254 K(o=-0.25,f=-0.91) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -0.556 X(o=-0.56,f=-0.76) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.654 X(o=-0.65,f=-1.1) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -70:sc= 1.23 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.377 USER MOD Single : A 49 CYS SG : rot 45:sc= 0.418 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -157:sc= -0.79 (180deg=-1.58!) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 2.192 -8.038 -4.887 1.00 0.00 N ATOM 116 CA TRP A 11 2.695 -9.244 -5.523 1.00 0.00 C ATOM 117 C TRP A 11 2.193 -9.263 -6.968 1.00 0.00 C ATOM 118 O TRP A 11 1.329 -8.469 -7.338 1.00 0.00 O ATOM 119 CB TRP A 11 2.290 -10.490 -4.733 1.00 0.00 C ATOM 120 CG TRP A 11 2.789 -10.500 -3.287 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.244 -9.468 -2.563 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.866 -11.645 -2.412 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.607 -9.862 -1.292 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.370 -11.228 -1.197 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.522 -12.989 -2.640 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.574 -12.092 -0.114 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.732 -13.840 -1.548 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.238 -13.436 -0.318 1.00 0.00 C ATOM 0 HA TRP A 11 3.785 -9.248 -5.534 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.203 -10.569 -4.732 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.673 -11.373 -5.245 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.317 -8.455 -2.929 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.981 -9.261 -0.557 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.127 -13.338 -3.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.969 -11.741 0.828 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.483 -14.884 -1.670 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.371 -14.155 0.477 1.00 0.00 H new ATOM 139 N ASN A 12 2.756 -10.176 -7.745 1.00 0.00 N ATOM 140 CA ASN A 12 2.375 -10.309 -9.141 1.00 0.00 C ATOM 141 C ASN A 12 1.707 -11.668 -9.356 1.00 0.00 C ATOM 142 O ASN A 12 1.758 -12.534 -8.485 1.00 0.00 O ATOM 143 CB ASN A 12 3.600 -10.234 -10.054 1.00 0.00 C ATOM 144 CG ASN A 12 4.280 -11.600 -10.174 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.008 -12.381 -11.071 1.00 0.00 O ATOM 146 ND2 ASN A 12 5.176 -11.843 -9.222 1.00 0.00 N ATOM 0 H ASN A 12 3.473 -10.831 -7.434 1.00 0.00 H new ATOM 0 HA ASN A 12 1.693 -9.494 -9.384 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.300 -9.885 -11.042 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.308 -9.505 -9.659 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.684 -12.727 -9.213 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.355 -11.145 -8.500 1.00 0.00 H new ATOM 153 N GLU A 13 1.095 -11.812 -10.523 1.00 0.00 N ATOM 154 CA GLU A 13 0.417 -13.051 -10.864 1.00 0.00 C ATOM 155 C GLU A 13 1.254 -14.253 -10.421 1.00 0.00 C ATOM 156 O GLU A 13 0.793 -15.079 -9.634 1.00 0.00 O ATOM 157 CB GLU A 13 0.115 -13.116 -12.362 1.00 0.00 C ATOM 158 CG GLU A 13 -1.307 -13.623 -12.613 1.00 0.00 C ATOM 159 CD GLU A 13 -1.754 -13.317 -14.044 1.00 0.00 C ATOM 160 OE1 GLU A 13 -0.920 -13.515 -14.954 1.00 0.00 O ATOM 161 OE2 GLU A 13 -2.919 -12.891 -14.196 1.00 0.00 O ATOM 0 H GLU A 13 1.055 -11.091 -11.244 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.535 -13.080 -10.333 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.236 -12.127 -12.804 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.832 -13.774 -12.853 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.350 -14.698 -12.437 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.993 -13.156 -11.906 1.00 0.00 H new ATOM 168 N LYS A 14 2.469 -14.314 -10.946 1.00 0.00 N ATOM 169 CA LYS A 14 3.374 -15.401 -10.615 1.00 0.00 C ATOM 170 C LYS A 14 3.306 -15.675 -9.111 1.00 0.00 C ATOM 171 O LYS A 14 3.128 -16.818 -8.692 1.00 0.00 O ATOM 172 CB LYS A 14 4.785 -15.097 -11.121 1.00 0.00 C ATOM 173 CG LYS A 14 4.801 -14.949 -12.644 1.00 0.00 C ATOM 174 CD LYS A 14 5.725 -13.807 -13.074 1.00 0.00 C ATOM 175 CE LYS A 14 5.979 -13.846 -14.582 1.00 0.00 C ATOM 176 NZ LYS A 14 6.960 -12.807 -14.969 1.00 0.00 N ATOM 0 H LYS A 14 2.848 -13.628 -11.599 1.00 0.00 H new ATOM 0 HA LYS A 14 3.070 -16.317 -11.121 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.151 -14.180 -10.659 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.463 -15.897 -10.823 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.133 -15.882 -13.100 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.790 -14.760 -13.005 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.278 -12.851 -12.801 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.672 -13.880 -12.540 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.350 -14.830 -14.869 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.043 -13.689 -15.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.121 -12.847 -15.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.591 -11.869 -14.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.858 -12.974 -14.471 1.00 0.00 H new ATOM 190 N GLU A 15 3.450 -14.607 -8.340 1.00 0.00 N ATOM 191 CA GLU A 15 3.407 -14.719 -6.892 1.00 0.00 C ATOM 192 C GLU A 15 2.014 -15.155 -6.434 1.00 0.00 C ATOM 193 O GLU A 15 1.877 -16.128 -5.693 1.00 0.00 O ATOM 194 CB GLU A 15 3.815 -13.401 -6.228 1.00 0.00 C ATOM 195 CG GLU A 15 5.308 -13.129 -6.421 1.00 0.00 C ATOM 196 CD GLU A 15 5.622 -11.642 -6.241 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.984 -11.031 -5.357 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.493 -11.151 -6.991 1.00 0.00 O ATOM 0 H GLU A 15 3.596 -13.660 -8.691 1.00 0.00 H new ATOM 0 HA GLU A 15 4.124 -15.480 -6.585 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.235 -12.581 -6.652 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.583 -13.439 -5.164 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.884 -13.715 -5.705 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.614 -13.451 -7.416 1.00 0.00 H new ATOM 205 N LEU A 16 1.016 -14.415 -6.894 1.00 0.00 N ATOM 206 CA LEU A 16 -0.361 -14.714 -6.541 1.00 0.00 C ATOM 207 C LEU A 16 -0.660 -16.179 -6.864 1.00 0.00 C ATOM 208 O LEU A 16 -0.884 -16.984 -5.962 1.00 0.00 O ATOM 209 CB LEU A 16 -1.314 -13.728 -7.220 1.00 0.00 C ATOM 210 CG LEU A 16 -1.470 -12.368 -6.537 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.980 -12.529 -5.104 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.165 -11.572 -6.596 1.00 0.00 C ATOM 0 H LEU A 16 1.134 -13.609 -7.508 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.516 -14.586 -5.470 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.968 -13.562 -8.240 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.298 -14.193 -7.289 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.220 -11.796 -7.083 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.082 -11.547 -4.642 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.950 -13.027 -5.117 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.272 -13.128 -4.531 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.303 -10.610 -6.103 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.624 -12.129 -6.090 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.116 -11.410 -7.637 1.00 0.00 H new ATOM 224 N GLN A 17 -0.653 -16.481 -8.154 1.00 0.00 N ATOM 225 CA GLN A 17 -0.920 -17.835 -8.608 1.00 0.00 C ATOM 226 C GLN A 17 -0.180 -18.845 -7.728 1.00 0.00 C ATOM 227 O GLN A 17 -0.703 -19.920 -7.437 1.00 0.00 O ATOM 228 CB GLN A 17 -0.538 -18.006 -10.079 1.00 0.00 C ATOM 229 CG GLN A 17 0.980 -18.089 -10.246 1.00 0.00 C ATOM 230 CD GLN A 17 1.354 -18.491 -11.674 1.00 0.00 C ATOM 231 OE1 GLN A 17 0.522 -18.570 -12.562 1.00 0.00 O ATOM 232 NE2 GLN A 17 2.649 -18.740 -11.844 1.00 0.00 N ATOM 0 H GLN A 17 -0.466 -15.810 -8.900 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.990 -18.022 -8.521 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.001 -18.910 -10.476 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.926 -17.168 -10.659 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.429 -17.125 -10.007 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.388 -18.814 -9.542 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.292 -18.655 -11.057 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.999 -19.016 -12.761 1.00 0.00 H new ATOM 241 N LYS A 18 1.025 -18.464 -7.330 1.00 0.00 N ATOM 242 CA LYS A 18 1.842 -19.323 -6.490 1.00 0.00 C ATOM 243 C LYS A 18 1.220 -19.405 -5.095 1.00 0.00 C ATOM 244 O LYS A 18 1.149 -20.483 -4.506 1.00 0.00 O ATOM 245 CB LYS A 18 3.295 -18.844 -6.488 1.00 0.00 C ATOM 246 CG LYS A 18 4.054 -19.391 -7.699 1.00 0.00 C ATOM 247 CD LYS A 18 5.560 -19.159 -7.553 1.00 0.00 C ATOM 248 CE LYS A 18 6.089 -18.271 -8.681 1.00 0.00 C ATOM 249 NZ LYS A 18 6.885 -19.069 -9.639 1.00 0.00 N ATOM 0 H LYS A 18 1.455 -17.572 -7.574 1.00 0.00 H new ATOM 0 HA LYS A 18 1.865 -20.337 -6.889 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.323 -17.754 -6.499 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.787 -19.166 -5.570 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.855 -20.457 -7.806 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.694 -18.907 -8.607 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.768 -18.693 -6.590 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.082 -20.116 -7.563 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.256 -17.796 -9.199 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.703 -17.472 -8.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.236 -18.451 -10.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.691 -19.502 -9.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.288 -19.816 -10.049 1.00 0.00 H new ATOM 263 N LEU A 19 0.784 -18.253 -4.607 1.00 0.00 N ATOM 264 CA LEU A 19 0.171 -18.182 -3.292 1.00 0.00 C ATOM 265 C LEU A 19 -1.128 -18.991 -3.295 1.00 0.00 C ATOM 266 O LEU A 19 -1.347 -19.823 -2.416 1.00 0.00 O ATOM 267 CB LEU A 19 -0.015 -16.724 -2.866 1.00 0.00 C ATOM 268 CG LEU A 19 -0.792 -16.498 -1.567 1.00 0.00 C ATOM 269 CD1 LEU A 19 0.026 -16.944 -0.354 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.249 -15.043 -1.447 1.00 0.00 C ATOM 0 H LEU A 19 0.843 -17.361 -5.099 1.00 0.00 H new ATOM 0 HA LEU A 19 0.824 -18.629 -2.543 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.970 -16.269 -2.761 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.527 -16.194 -3.669 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.690 -17.116 -1.594 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.549 -16.772 0.556 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.258 -18.005 -0.442 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.953 -16.372 -0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.799 -14.910 -0.515 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.379 -14.387 -1.452 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.896 -14.794 -2.288 1.00 0.00 H new ATOM 282 N HIS A 20 -1.954 -18.719 -4.294 1.00 0.00 N ATOM 283 CA HIS A 20 -3.225 -19.412 -4.423 1.00 0.00 C ATOM 284 C HIS A 20 -2.975 -20.890 -4.733 1.00 0.00 C ATOM 285 O HIS A 20 -3.441 -21.767 -4.008 1.00 0.00 O ATOM 286 CB HIS A 20 -4.112 -18.730 -5.466 1.00 0.00 C ATOM 287 CG HIS A 20 -4.477 -17.305 -5.125 1.00 0.00 C ATOM 288 ND1 HIS A 20 -5.783 -16.849 -5.104 1.00 0.00 N ATOM 289 CD2 HIS A 20 -3.692 -16.240 -4.790 1.00 0.00 C ATOM 290 CE1 HIS A 20 -5.774 -15.567 -4.772 1.00 0.00 C ATOM 291 NE2 HIS A 20 -4.477 -15.191 -4.578 1.00 0.00 N ATOM 0 H HIS A 20 -1.768 -18.029 -5.022 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.768 -19.361 -3.479 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.599 -18.743 -6.428 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -5.027 -19.310 -5.585 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -6.612 -17.406 -5.309 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.615 -16.249 -4.711 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.641 -14.931 -4.672 1.00 0.00 H new ATOM 299 N CYS A 21 -2.240 -21.119 -5.811 1.00 0.00 N ATOM 300 CA CYS A 21 -1.922 -22.475 -6.226 1.00 0.00 C ATOM 301 C CYS A 21 -1.520 -23.275 -4.985 1.00 0.00 C ATOM 302 O CYS A 21 -2.264 -24.147 -4.537 1.00 0.00 O ATOM 303 CB CYS A 21 -0.830 -22.497 -7.297 1.00 0.00 C ATOM 304 SG CYS A 21 -0.452 -24.224 -7.770 1.00 0.00 S ATOM 0 H CYS A 21 -1.855 -20.388 -6.410 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.798 -22.933 -6.685 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.156 -21.935 -8.172 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.069 -22.009 -6.921 1.00 0.00 H new ATOM 0 HG CYS A 21 0.475 -24.231 -8.682 1.00 0.00 H new ATOM 310 N ALA A 22 -0.346 -22.950 -4.465 1.00 0.00 N ATOM 311 CA ALA A 22 0.163 -23.628 -3.285 1.00 0.00 C ATOM 312 C ALA A 22 -0.956 -23.749 -2.249 1.00 0.00 C ATOM 313 O ALA A 22 -1.256 -24.846 -1.780 1.00 0.00 O ATOM 314 CB ALA A 22 1.378 -22.870 -2.745 1.00 0.00 C ATOM 0 H ALA A 22 0.268 -22.226 -4.839 1.00 0.00 H new ATOM 0 HA ALA A 22 0.492 -24.637 -3.534 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.760 -23.378 -1.860 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.155 -22.837 -3.508 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.085 -21.854 -2.482 1.00 0.00 H new ATOM 320 N PHE A 23 -1.544 -22.608 -1.923 1.00 0.00 N ATOM 321 CA PHE A 23 -2.624 -22.572 -0.952 1.00 0.00 C ATOM 322 C PHE A 23 -3.715 -23.583 -1.308 1.00 0.00 C ATOM 323 O PHE A 23 -4.386 -24.115 -0.425 1.00 0.00 O ATOM 324 CB PHE A 23 -3.217 -21.163 -0.993 1.00 0.00 C ATOM 325 CG PHE A 23 -4.610 -21.056 -0.369 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.708 -21.402 -1.093 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.750 -20.614 0.910 1.00 0.00 C ATOM 328 CE1 PHE A 23 -7.001 -21.302 -0.514 1.00 0.00 C ATOM 329 CE2 PHE A 23 -6.043 -20.514 1.489 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.141 -20.861 0.765 1.00 0.00 C ATOM 0 H PHE A 23 -1.293 -21.700 -2.315 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.243 -22.823 0.038 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.544 -20.481 -0.473 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.268 -20.831 -2.030 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.597 -21.753 -2.108 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.878 -20.339 1.485 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.873 -21.576 -1.089 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.154 -20.162 2.504 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.124 -20.786 1.206 1.00 0.00 H new ATOM 340 N ALA A 24 -3.859 -23.818 -2.604 1.00 0.00 N ATOM 341 CA ALA A 24 -4.858 -24.756 -3.089 1.00 0.00 C ATOM 342 C ALA A 24 -4.276 -26.170 -3.068 1.00 0.00 C ATOM 343 O ALA A 24 -4.842 -27.069 -2.448 1.00 0.00 O ATOM 344 CB ALA A 24 -5.318 -24.335 -4.486 1.00 0.00 C ATOM 0 H ALA A 24 -3.300 -23.375 -3.334 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.735 -24.751 -2.442 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.067 -25.038 -4.850 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.750 -23.335 -4.441 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.465 -24.331 -5.164 1.00 0.00 H new ATOM 350 N SER A 25 -3.151 -26.324 -3.752 1.00 0.00 N ATOM 351 CA SER A 25 -2.486 -27.614 -3.819 1.00 0.00 C ATOM 352 C SER A 25 -2.233 -28.146 -2.407 1.00 0.00 C ATOM 353 O SER A 25 -2.594 -29.280 -2.094 1.00 0.00 O ATOM 354 CB SER A 25 -1.170 -27.515 -4.593 1.00 0.00 C ATOM 355 OG SER A 25 -1.033 -28.564 -5.548 1.00 0.00 O ATOM 0 H SER A 25 -2.684 -25.576 -4.265 1.00 0.00 H new ATOM 0 HA SER A 25 -3.137 -28.308 -4.350 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.120 -26.552 -5.102 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.335 -27.550 -3.894 1.00 0.00 H new ATOM 0 HG SER A 25 -0.181 -28.465 -6.023 1.00 0.00 H new ATOM 361 N LEU A 26 -1.615 -27.303 -1.593 1.00 0.00 N ATOM 362 CA LEU A 26 -1.309 -27.675 -0.222 1.00 0.00 C ATOM 363 C LEU A 26 -2.574 -27.552 0.629 1.00 0.00 C ATOM 364 O LEU A 26 -3.449 -26.739 0.334 1.00 0.00 O ATOM 365 CB LEU A 26 -0.130 -26.855 0.305 1.00 0.00 C ATOM 366 CG LEU A 26 1.240 -27.195 -0.283 1.00 0.00 C ATOM 367 CD1 LEU A 26 2.111 -25.943 -0.406 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.928 -28.294 0.530 1.00 0.00 C ATOM 0 H LEU A 26 -1.318 -26.364 -1.856 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.990 -28.716 -0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.333 -25.801 0.116 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.080 -26.981 1.387 1.00 0.00 H new ATOM 0 HG LEU A 26 1.092 -27.584 -1.290 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.079 -26.213 -0.827 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.620 -25.221 -1.059 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.254 -25.501 0.580 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.900 -28.517 0.091 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.063 -27.956 1.557 1.00 0.00 H new ATOM 0 HD23 LEU A 26 1.311 -29.193 0.522 1.00 0.00 H new ATOM 380 N PRO A 27 -2.633 -28.392 1.697 1.00 0.00 N ATOM 381 CA PRO A 27 -3.777 -28.385 2.593 1.00 0.00 C ATOM 382 C PRO A 27 -3.744 -27.163 3.513 1.00 0.00 C ATOM 383 O PRO A 27 -2.672 -26.691 3.887 1.00 0.00 O ATOM 384 CB PRO A 27 -3.692 -29.700 3.350 1.00 0.00 C ATOM 385 CG PRO A 27 -2.260 -30.183 3.187 1.00 0.00 C ATOM 386 CD PRO A 27 -1.616 -29.368 2.077 1.00 0.00 C ATOM 0 HA PRO A 27 -4.726 -28.307 2.063 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.940 -29.562 4.402 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.398 -30.428 2.949 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.708 -30.062 4.119 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.241 -31.245 2.941 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -0.706 -28.878 2.423 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.337 -29.999 1.233 1.00 0.00 H new ATOM 394 N LYS A 28 -4.933 -26.685 3.851 1.00 0.00 N ATOM 395 CA LYS A 28 -5.054 -25.526 4.720 1.00 0.00 C ATOM 396 C LYS A 28 -5.185 -25.994 6.171 1.00 0.00 C ATOM 397 O LYS A 28 -5.284 -25.176 7.084 1.00 0.00 O ATOM 398 CB LYS A 28 -6.203 -24.628 4.258 1.00 0.00 C ATOM 399 CG LYS A 28 -5.905 -24.019 2.886 1.00 0.00 C ATOM 400 CD LYS A 28 -6.107 -25.050 1.773 1.00 0.00 C ATOM 401 CE LYS A 28 -6.804 -24.423 0.565 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.267 -24.368 0.781 1.00 0.00 N ATOM 0 H LYS A 28 -5.821 -27.079 3.539 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.156 -24.911 4.662 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.125 -25.207 4.210 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.363 -23.833 4.986 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.556 -23.162 2.715 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.880 -23.650 2.863 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.142 -25.457 1.470 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.701 -25.883 2.148 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.417 -23.418 0.396 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.584 -25.004 -0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.725 -23.940 -0.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.634 -25.331 0.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.472 -23.795 1.624 1.00 0.00 H new ATOM 416 N HIS A 29 -5.182 -27.309 6.338 1.00 0.00 N ATOM 417 CA HIS A 29 -5.299 -27.895 7.662 1.00 0.00 C ATOM 418 C HIS A 29 -3.915 -28.309 8.164 1.00 0.00 C ATOM 419 O HIS A 29 -3.800 -29.101 9.098 1.00 0.00 O ATOM 420 CB HIS A 29 -6.298 -29.054 7.656 1.00 0.00 C ATOM 421 CG HIS A 29 -5.795 -30.296 6.960 1.00 0.00 C ATOM 422 ND1 HIS A 29 -5.961 -30.514 5.603 1.00 0.00 N ATOM 423 CD2 HIS A 29 -5.128 -31.382 7.446 1.00 0.00 C ATOM 424 CE1 HIS A 29 -5.415 -31.682 5.298 1.00 0.00 C ATOM 425 NE2 HIS A 29 -4.900 -32.219 6.441 1.00 0.00 N ATOM 0 H HIS A 29 -5.100 -27.985 5.578 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.693 -27.155 8.358 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -6.553 -29.305 8.685 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -7.217 -28.725 7.171 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -4.835 -31.535 8.474 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.383 -32.130 4.316 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.419 -33.116 6.512 1.00 0.00 H new ATOM 433 N LYS A 30 -2.897 -27.753 7.523 1.00 0.00 N ATOM 434 CA LYS A 30 -1.525 -28.054 7.893 1.00 0.00 C ATOM 435 C LYS A 30 -1.028 -27.004 8.889 1.00 0.00 C ATOM 436 O LYS A 30 -1.621 -25.934 9.016 1.00 0.00 O ATOM 437 CB LYS A 30 -0.649 -28.182 6.645 1.00 0.00 C ATOM 438 CG LYS A 30 -0.232 -29.635 6.414 1.00 0.00 C ATOM 439 CD LYS A 30 0.924 -29.722 5.416 1.00 0.00 C ATOM 440 CE LYS A 30 1.377 -31.171 5.226 1.00 0.00 C ATOM 441 NZ LYS A 30 2.732 -31.368 5.789 1.00 0.00 N ATOM 0 H LYS A 30 -2.995 -27.096 6.749 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.469 -29.021 8.394 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.193 -27.814 5.775 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.238 -27.558 6.754 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.065 -30.087 7.360 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.082 -30.206 6.042 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.614 -29.306 4.458 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.760 -29.119 5.770 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.673 -31.845 5.713 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.377 -31.422 4.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.025 -32.357 5.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.404 -30.738 5.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.721 -31.148 6.805 1.00 0.00 H new ATOM 455 N PRO A 31 0.085 -27.356 9.588 1.00 0.00 N ATOM 456 CA PRO A 31 0.668 -26.456 10.568 1.00 0.00 C ATOM 457 C PRO A 31 1.418 -25.311 9.884 1.00 0.00 C ATOM 458 O PRO A 31 0.976 -24.164 9.923 1.00 0.00 O ATOM 459 CB PRO A 31 1.572 -27.333 11.418 1.00 0.00 C ATOM 460 CG PRO A 31 1.821 -28.591 10.601 1.00 0.00 C ATOM 461 CD PRO A 31 0.814 -28.615 9.463 1.00 0.00 C ATOM 0 HA PRO A 31 -0.083 -25.963 11.186 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.508 -26.824 11.646 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.100 -27.573 12.371 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.839 -28.597 10.210 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.714 -29.479 11.225 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.311 -28.691 8.496 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.144 -29.471 9.545 1.00 0.00 H new ATOM 469 N GLY A 32 2.540 -25.663 9.272 1.00 0.00 N ATOM 470 CA GLY A 32 3.355 -24.679 8.580 1.00 0.00 C ATOM 471 C GLY A 32 2.845 -24.449 7.156 1.00 0.00 C ATOM 472 O GLY A 32 3.629 -24.427 6.209 1.00 0.00 O ATOM 0 H GLY A 32 2.903 -26.616 9.241 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.342 -23.739 9.131 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.391 -25.016 8.549 1.00 0.00 H new ATOM 476 N PHE A 33 1.535 -24.282 7.051 1.00 0.00 N ATOM 477 CA PHE A 33 0.911 -24.054 5.758 1.00 0.00 C ATOM 478 C PHE A 33 1.595 -22.904 5.015 1.00 0.00 C ATOM 479 O PHE A 33 1.807 -22.981 3.806 1.00 0.00 O ATOM 480 CB PHE A 33 -0.547 -23.677 6.026 1.00 0.00 C ATOM 481 CG PHE A 33 -1.333 -23.300 4.768 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.489 -24.207 3.767 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.875 -22.058 4.652 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.219 -23.857 2.600 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.605 -21.709 3.485 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.761 -22.616 2.483 1.00 0.00 C ATOM 0 H PHE A 33 0.888 -24.300 7.840 1.00 0.00 H new ATOM 0 HA PHE A 33 0.993 -24.949 5.142 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.044 -24.514 6.515 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.573 -22.839 6.723 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.058 -25.193 3.859 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.750 -21.338 5.447 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.344 -24.577 1.805 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.036 -20.723 3.393 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.315 -22.350 1.595 1.00 0.00 H new ATOM 496 N TRP A 34 1.921 -21.865 5.769 1.00 0.00 N ATOM 497 CA TRP A 34 2.576 -20.701 5.197 1.00 0.00 C ATOM 498 C TRP A 34 3.940 -21.142 4.663 1.00 0.00 C ATOM 499 O TRP A 34 4.295 -20.831 3.527 1.00 0.00 O ATOM 500 CB TRP A 34 2.672 -19.568 6.221 1.00 0.00 C ATOM 501 CG TRP A 34 1.330 -18.914 6.554 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.776 -18.736 7.761 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.389 -18.355 5.613 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.448 -18.106 7.667 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.691 -17.867 6.320 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.448 -18.266 4.211 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.793 -17.255 5.710 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.661 -17.651 3.617 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.756 -17.155 4.314 1.00 0.00 C ATOM 0 H TRP A 34 1.744 -21.805 6.772 1.00 0.00 H new ATOM 0 HA TRP A 34 1.992 -20.297 4.370 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.112 -19.958 7.139 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.352 -18.805 5.841 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.230 -19.047 8.690 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -1.062 -17.861 8.444 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.282 -18.642 3.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.627 -16.880 6.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.666 -17.555 2.541 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.575 -16.694 3.781 1.00 0.00 H new ATOM 520 N SER A 35 4.667 -21.858 5.507 1.00 0.00 N ATOM 521 CA SER A 35 5.985 -22.345 5.133 1.00 0.00 C ATOM 522 C SER A 35 5.899 -23.136 3.827 1.00 0.00 C ATOM 523 O SER A 35 6.838 -23.132 3.032 1.00 0.00 O ATOM 524 CB SER A 35 6.586 -23.212 6.241 1.00 0.00 C ATOM 525 OG SER A 35 6.314 -24.596 6.042 1.00 0.00 O ATOM 0 H SER A 35 4.369 -22.113 6.449 1.00 0.00 H new ATOM 0 HA SER A 35 6.639 -21.485 4.987 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.664 -23.056 6.279 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.185 -22.898 7.205 1.00 0.00 H new ATOM 0 HG SER A 35 5.362 -24.768 6.197 1.00 0.00 H new ATOM 531 N GLU A 36 4.765 -23.797 3.646 1.00 0.00 N ATOM 532 CA GLU A 36 4.545 -24.592 2.449 1.00 0.00 C ATOM 533 C GLU A 36 4.292 -23.681 1.246 1.00 0.00 C ATOM 534 O GLU A 36 5.068 -23.676 0.293 1.00 0.00 O ATOM 535 CB GLU A 36 3.388 -25.573 2.648 1.00 0.00 C ATOM 536 CG GLU A 36 3.704 -26.576 3.759 1.00 0.00 C ATOM 537 CD GLU A 36 2.563 -27.581 3.931 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.423 -27.114 4.141 1.00 0.00 O ATOM 539 OE2 GLU A 36 2.857 -28.793 3.849 1.00 0.00 O ATOM 0 H GLU A 36 3.989 -23.799 4.308 1.00 0.00 H new ATOM 0 HA GLU A 36 5.444 -25.177 2.254 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.480 -25.024 2.897 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.194 -26.106 1.717 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.627 -27.105 3.524 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.870 -26.045 4.696 1.00 0.00 H new ATOM 546 N VAL A 37 3.202 -22.932 1.331 1.00 0.00 N ATOM 547 CA VAL A 37 2.836 -22.020 0.261 1.00 0.00 C ATOM 548 C VAL A 37 4.022 -21.105 -0.050 1.00 0.00 C ATOM 549 O VAL A 37 4.128 -20.573 -1.155 1.00 0.00 O ATOM 550 CB VAL A 37 1.570 -21.249 0.640 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.528 -22.180 1.263 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.897 -20.085 1.578 1.00 0.00 C ATOM 0 H VAL A 37 2.561 -22.938 2.124 1.00 0.00 H new ATOM 0 HA VAL A 37 2.603 -22.573 -0.649 1.00 0.00 H new ATOM 0 HB VAL A 37 1.144 -20.833 -0.273 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.362 -21.607 1.523 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.262 -22.959 0.548 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.941 -22.638 2.162 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.980 -19.554 1.832 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.357 -20.469 2.488 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.587 -19.402 1.083 1.00 0.00 H new ATOM 562 N ALA A 38 4.885 -20.949 0.943 1.00 0.00 N ATOM 563 CA ALA A 38 6.059 -20.107 0.789 1.00 0.00 C ATOM 564 C ALA A 38 7.091 -20.832 -0.078 1.00 0.00 C ATOM 565 O ALA A 38 7.939 -20.196 -0.701 1.00 0.00 O ATOM 566 CB ALA A 38 6.610 -19.742 2.169 1.00 0.00 C ATOM 0 H ALA A 38 4.795 -21.392 1.858 1.00 0.00 H new ATOM 0 HA ALA A 38 5.800 -19.176 0.285 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.491 -19.110 2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.849 -19.204 2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.883 -20.652 2.704 1.00 0.00 H new ATOM 572 N ALA A 39 6.984 -22.152 -0.089 1.00 0.00 N ATOM 573 CA ALA A 39 7.897 -22.970 -0.869 1.00 0.00 C ATOM 574 C ALA A 39 7.778 -22.592 -2.347 1.00 0.00 C ATOM 575 O ALA A 39 8.772 -22.248 -2.985 1.00 0.00 O ATOM 576 CB ALA A 39 7.597 -24.450 -0.620 1.00 0.00 C ATOM 0 H ALA A 39 6.279 -22.676 0.430 1.00 0.00 H new ATOM 0 HA ALA A 39 8.928 -22.791 -0.565 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.282 -25.064 -1.205 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.724 -24.674 0.439 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.571 -24.668 -0.916 1.00 0.00 H new ATOM 582 N ALA A 40 6.554 -22.668 -2.848 1.00 0.00 N ATOM 583 CA ALA A 40 6.293 -22.338 -4.239 1.00 0.00 C ATOM 584 C ALA A 40 6.318 -20.818 -4.411 1.00 0.00 C ATOM 585 O ALA A 40 6.706 -20.315 -5.464 1.00 0.00 O ATOM 586 CB ALA A 40 4.958 -22.951 -4.667 1.00 0.00 C ATOM 0 H ALA A 40 5.732 -22.953 -2.316 1.00 0.00 H new ATOM 0 HA ALA A 40 7.066 -22.756 -4.884 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.762 -22.704 -5.710 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.002 -24.034 -4.553 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.158 -22.552 -4.043 1.00 0.00 H new ATOM 592 N VAL A 41 5.900 -20.128 -3.360 1.00 0.00 N ATOM 593 CA VAL A 41 5.870 -18.676 -3.381 1.00 0.00 C ATOM 594 C VAL A 41 7.235 -18.135 -2.951 1.00 0.00 C ATOM 595 O VAL A 41 7.390 -16.935 -2.732 1.00 0.00 O ATOM 596 CB VAL A 41 4.722 -18.163 -2.510 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.705 -16.633 -2.469 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.379 -18.713 -2.993 1.00 0.00 C ATOM 0 H VAL A 41 5.579 -20.548 -2.488 1.00 0.00 H new ATOM 0 HA VAL A 41 5.680 -18.313 -4.391 1.00 0.00 H new ATOM 0 HB VAL A 41 4.886 -18.523 -1.494 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.879 -16.295 -1.843 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.646 -16.270 -2.056 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.578 -16.243 -3.479 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.580 -18.333 -2.356 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.205 -18.397 -4.022 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.394 -19.802 -2.946 1.00 0.00 H new ATOM 608 N GLY A 42 8.190 -19.047 -2.842 1.00 0.00 N ATOM 609 CA GLY A 42 9.536 -18.677 -2.442 1.00 0.00 C ATOM 610 C GLY A 42 9.802 -17.195 -2.715 1.00 0.00 C ATOM 611 O GLY A 42 10.397 -16.505 -1.888 1.00 0.00 O ATOM 0 H GLY A 42 8.058 -20.042 -3.024 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.674 -18.885 -1.381 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.260 -19.286 -2.983 1.00 0.00 H new ATOM 615 N SER A 43 9.347 -16.750 -3.877 1.00 0.00 N ATOM 616 CA SER A 43 9.528 -15.362 -4.269 1.00 0.00 C ATOM 617 C SER A 43 9.343 -14.448 -3.056 1.00 0.00 C ATOM 618 O SER A 43 9.930 -13.368 -2.993 1.00 0.00 O ATOM 619 CB SER A 43 8.553 -14.973 -5.381 1.00 0.00 C ATOM 620 OG SER A 43 8.892 -15.580 -6.625 1.00 0.00 O ATOM 0 H SER A 43 8.854 -17.325 -4.560 1.00 0.00 H new ATOM 0 HA SER A 43 10.541 -15.244 -4.654 1.00 0.00 H new ATOM 0 HB2 SER A 43 7.543 -15.268 -5.097 1.00 0.00 H new ATOM 0 HB3 SER A 43 8.548 -13.889 -5.496 1.00 0.00 H new ATOM 0 HG SER A 43 8.245 -15.308 -7.309 1.00 0.00 H new ATOM 626 N ARG A 44 8.524 -14.913 -2.124 1.00 0.00 N ATOM 627 CA ARG A 44 8.254 -14.150 -0.917 1.00 0.00 C ATOM 628 C ARG A 44 8.400 -15.041 0.318 1.00 0.00 C ATOM 629 O ARG A 44 8.770 -16.209 0.205 1.00 0.00 O ATOM 630 CB ARG A 44 6.845 -13.555 -0.945 1.00 0.00 C ATOM 631 CG ARG A 44 6.599 -12.788 -2.246 1.00 0.00 C ATOM 632 CD ARG A 44 6.608 -11.278 -2.002 1.00 0.00 C ATOM 633 NE ARG A 44 6.264 -10.561 -3.250 1.00 0.00 N ATOM 634 CZ ARG A 44 6.525 -9.266 -3.469 1.00 0.00 C ATOM 635 NH1 ARG A 44 7.135 -8.536 -2.525 1.00 0.00 N ATOM 636 NH2 ARG A 44 6.176 -8.699 -4.632 1.00 0.00 N ATOM 0 H ARG A 44 8.039 -15.808 -2.180 1.00 0.00 H new ATOM 0 HA ARG A 44 8.978 -13.337 -0.870 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.108 -14.352 -0.843 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.712 -12.887 -0.094 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.366 -13.047 -2.976 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.641 -13.085 -2.672 1.00 0.00 H new ATOM 0 HD2 ARG A 44 5.894 -11.024 -1.218 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.591 -10.964 -1.652 1.00 0.00 H new ATOM 0 HE ARG A 44 5.799 -11.086 -3.990 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.401 -8.967 -1.639 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.334 -7.550 -2.692 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.711 -9.254 -5.351 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.375 -7.713 -4.798 1.00 0.00 H new ATOM 650 N SER A 45 8.102 -14.456 1.469 1.00 0.00 N ATOM 651 CA SER A 45 8.195 -15.183 2.724 1.00 0.00 C ATOM 652 C SER A 45 6.828 -15.760 3.097 1.00 0.00 C ATOM 653 O SER A 45 5.806 -15.345 2.554 1.00 0.00 O ATOM 654 CB SER A 45 8.715 -14.281 3.845 1.00 0.00 C ATOM 655 OG SER A 45 8.695 -12.905 3.476 1.00 0.00 O ATOM 0 H SER A 45 7.796 -13.487 1.559 1.00 0.00 H new ATOM 0 HA SER A 45 8.904 -16.001 2.594 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.107 -14.426 4.738 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.733 -14.573 4.102 1.00 0.00 H new ATOM 0 HG SER A 45 9.033 -12.362 4.219 1.00 0.00 H new ATOM 661 N PRO A 46 6.855 -16.734 4.045 1.00 0.00 N ATOM 662 CA PRO A 46 5.631 -17.373 4.498 1.00 0.00 C ATOM 663 C PRO A 46 4.839 -16.447 5.422 1.00 0.00 C ATOM 664 O PRO A 46 3.611 -16.507 5.463 1.00 0.00 O ATOM 665 CB PRO A 46 6.084 -18.651 5.184 1.00 0.00 C ATOM 666 CG PRO A 46 7.558 -18.455 5.500 1.00 0.00 C ATOM 667 CD PRO A 46 8.048 -17.252 4.710 1.00 0.00 C ATOM 0 HA PRO A 46 4.947 -17.598 3.680 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.510 -18.831 6.093 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.935 -19.515 4.537 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.701 -18.294 6.569 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.127 -19.345 5.232 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.493 -16.503 5.365 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.812 -17.538 3.987 1.00 0.00 H new ATOM 675 N GLU A 47 5.574 -15.611 6.142 1.00 0.00 N ATOM 676 CA GLU A 47 4.955 -14.674 7.063 1.00 0.00 C ATOM 677 C GLU A 47 4.216 -13.579 6.290 1.00 0.00 C ATOM 678 O GLU A 47 3.300 -12.952 6.819 1.00 0.00 O ATOM 679 CB GLU A 47 5.994 -14.070 8.010 1.00 0.00 C ATOM 680 CG GLU A 47 6.511 -15.118 8.997 1.00 0.00 C ATOM 681 CD GLU A 47 6.580 -14.549 10.416 1.00 0.00 C ATOM 682 OE1 GLU A 47 7.284 -13.530 10.585 1.00 0.00 O ATOM 683 OE2 GLU A 47 5.927 -15.146 11.299 1.00 0.00 O ATOM 0 H GLU A 47 6.592 -15.564 6.106 1.00 0.00 H new ATOM 0 HA GLU A 47 4.229 -15.216 7.669 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.826 -13.667 7.433 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.552 -13.237 8.557 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.857 -15.990 8.983 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.500 -15.456 8.689 1.00 0.00 H new ATOM 690 N GLU A 48 4.642 -13.384 5.051 1.00 0.00 N ATOM 691 CA GLU A 48 4.032 -12.376 4.200 1.00 0.00 C ATOM 692 C GLU A 48 2.801 -12.950 3.496 1.00 0.00 C ATOM 693 O GLU A 48 1.824 -12.239 3.269 1.00 0.00 O ATOM 694 CB GLU A 48 5.040 -11.832 3.186 1.00 0.00 C ATOM 695 CG GLU A 48 6.277 -11.269 3.889 1.00 0.00 C ATOM 696 CD GLU A 48 5.928 -10.015 4.693 1.00 0.00 C ATOM 697 OE1 GLU A 48 4.745 -9.616 4.637 1.00 0.00 O ATOM 698 OE2 GLU A 48 6.852 -9.483 5.344 1.00 0.00 O ATOM 0 H GLU A 48 5.402 -13.907 4.616 1.00 0.00 H new ATOM 0 HA GLU A 48 3.712 -11.544 4.827 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.337 -12.626 2.501 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.572 -11.052 2.586 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.698 -12.025 4.552 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.042 -11.030 3.150 1.00 0.00 H new ATOM 705 N CYS A 49 2.889 -14.232 3.170 1.00 0.00 N ATOM 706 CA CYS A 49 1.795 -14.909 2.497 1.00 0.00 C ATOM 707 C CYS A 49 0.523 -14.707 3.323 1.00 0.00 C ATOM 708 O CYS A 49 -0.578 -14.680 2.777 1.00 0.00 O ATOM 709 CB CYS A 49 2.100 -16.392 2.272 1.00 0.00 C ATOM 710 SG CYS A 49 3.643 -16.574 1.305 1.00 0.00 S ATOM 0 H CYS A 49 3.701 -14.819 3.360 1.00 0.00 H new ATOM 0 HA CYS A 49 1.654 -14.480 1.505 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.200 -16.901 3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.272 -16.866 1.744 1.00 0.00 H new ATOM 0 HG CYS A 49 4.546 -15.765 1.773 1.00 0.00 H new ATOM 716 N GLN A 50 0.718 -14.571 4.626 1.00 0.00 N ATOM 717 CA GLN A 50 -0.399 -14.372 5.534 1.00 0.00 C ATOM 718 C GLN A 50 -0.912 -12.934 5.437 1.00 0.00 C ATOM 719 O GLN A 50 -2.110 -12.708 5.273 1.00 0.00 O ATOM 720 CB GLN A 50 -0.007 -14.718 6.971 1.00 0.00 C ATOM 721 CG GLN A 50 -1.133 -14.369 7.946 1.00 0.00 C ATOM 722 CD GLN A 50 -0.615 -13.500 9.094 1.00 0.00 C ATOM 723 OE1 GLN A 50 -0.180 -13.983 10.125 1.00 0.00 O ATOM 724 NE2 GLN A 50 -0.687 -12.193 8.857 1.00 0.00 N ATOM 0 H GLN A 50 1.633 -14.595 5.075 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.204 -15.045 5.240 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.224 -15.781 7.043 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.898 -14.176 7.246 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.927 -13.843 7.417 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.569 -15.284 8.346 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.063 -11.855 7.971 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -0.366 -11.529 9.561 1.00 0.00 H new ATOM 733 N ARG A 51 0.020 -11.998 5.542 1.00 0.00 N ATOM 734 CA ARG A 51 -0.323 -10.588 5.468 1.00 0.00 C ATOM 735 C ARG A 51 -0.927 -10.260 4.101 1.00 0.00 C ATOM 736 O ARG A 51 -1.976 -9.622 4.019 1.00 0.00 O ATOM 737 CB ARG A 51 0.908 -9.709 5.698 1.00 0.00 C ATOM 738 CG ARG A 51 0.888 -9.093 7.098 1.00 0.00 C ATOM 739 CD ARG A 51 2.250 -9.237 7.780 1.00 0.00 C ATOM 740 NE ARG A 51 2.235 -8.551 9.091 1.00 0.00 N ATOM 741 CZ ARG A 51 2.299 -7.221 9.244 1.00 0.00 C ATOM 742 NH1 ARG A 51 2.383 -6.427 8.168 1.00 0.00 N ATOM 743 NH2 ARG A 51 2.279 -6.686 10.472 1.00 0.00 N ATOM 0 H ARG A 51 1.013 -12.189 5.678 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.053 -10.383 6.251 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.813 -10.304 5.571 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.939 -8.918 4.949 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.620 -8.038 7.031 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.122 -9.579 7.702 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.488 -10.292 7.915 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.029 -8.813 7.147 1.00 0.00 H new ATOM 0 HE ARG A 51 2.172 -9.126 9.931 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.398 -6.835 7.233 1.00 0.00 H new ATOM 0 HH12 ARG A 51 2.432 -5.415 8.284 1.00 0.00 H new ATOM 0 HH21 ARG A 51 2.215 -7.291 11.291 1.00 0.00 H new ATOM 0 HH22 ARG A 51 2.328 -5.674 10.588 1.00 0.00 H new ATOM 757 N LYS A 52 -0.240 -10.710 3.062 1.00 0.00 N ATOM 758 CA LYS A 52 -0.696 -10.472 1.703 1.00 0.00 C ATOM 759 C LYS A 52 -2.136 -10.968 1.559 1.00 0.00 C ATOM 760 O LYS A 52 -3.029 -10.198 1.210 1.00 0.00 O ATOM 761 CB LYS A 52 0.273 -11.095 0.696 1.00 0.00 C ATOM 762 CG LYS A 52 -0.423 -11.364 -0.640 1.00 0.00 C ATOM 763 CD LYS A 52 -0.922 -10.062 -1.270 1.00 0.00 C ATOM 764 CE LYS A 52 -0.261 -9.822 -2.629 1.00 0.00 C ATOM 765 NZ LYS A 52 -1.264 -9.373 -3.621 1.00 0.00 N ATOM 0 H LYS A 52 0.629 -11.238 3.134 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.703 -9.404 1.485 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.121 -10.428 0.541 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.671 -12.027 1.097 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.269 -11.860 -1.321 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.262 -12.043 -0.487 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.005 -10.104 -1.390 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.707 -9.226 -0.604 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.524 -9.072 -2.531 1.00 0.00 H new ATOM 0 HE3 LYS A 52 0.216 -10.739 -2.975 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.922 -9.583 -4.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.162 -9.871 -3.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.414 -8.348 -3.524 1.00 0.00 H new