USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=10 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 Set 1.1: A 21 CYS SG : rot 180:sc= 0.00464 USER MOD Set 1.2: A 25 SER OG : rot 112:sc= 0.00388 USER MOD Single : A 12 ASN : amide:sc= -2.58 K(o=-2.6,f=-14!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.0227 X(o=-0.023,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.618 (180deg=-1.99!) USER MOD Single : A 20 HIS : no HE2:sc= -1.04 X(o=-1,f=-1.3) USER MOD Single : A 28 LYS NZ :NH3+ -129:sc= 0.0587 (180deg=-0.0269) USER MOD Single : A 29 HIS : no HD1:sc= -0.705 K(o=-0.71,f=-1.4) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -52:sc= 1.22 USER MOD Single : A 43 SER OG : rot 174:sc= 0.0535 USER MOD Single : A 45 SER OG : rot 180:sc= 0.00752 USER MOD Single : A 49 CYS SG : rot 45:sc= 0.549 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 52 LYS NZ :NH3+ -168:sc= -0.418 (180deg=-0.612) USER MOD ----------------------------------------------------------------- ATOM 115 N TRP A 11 1.843 -7.935 -5.055 1.00 0.00 N ATOM 116 CA TRP A 11 2.523 -9.109 -5.577 1.00 0.00 C ATOM 117 C TRP A 11 2.199 -9.218 -7.068 1.00 0.00 C ATOM 118 O TRP A 11 1.252 -8.598 -7.548 1.00 0.00 O ATOM 119 CB TRP A 11 2.138 -10.362 -4.788 1.00 0.00 C ATOM 120 CG TRP A 11 2.698 -10.398 -3.364 1.00 0.00 C ATOM 121 CD1 TRP A 11 3.126 -9.369 -2.620 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.873 -11.568 -2.539 1.00 0.00 C ATOM 123 NE1 TRP A 11 3.564 -9.789 -1.381 1.00 0.00 N ATOM 124 CE2 TRP A 11 3.405 -11.169 -1.329 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.592 -12.920 -2.805 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.701 -12.060 -0.291 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.894 -13.797 -1.757 1.00 0.00 C ATOM 128 CH2 TRP A 11 3.429 -13.411 -0.533 1.00 0.00 C ATOM 0 HA TRP A 11 3.603 -9.013 -5.461 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.051 -10.430 -4.742 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.490 -11.241 -5.328 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.128 -8.340 -2.949 1.00 0.00 H new ATOM 0 HE1 TRP A 11 3.936 -9.196 -0.639 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.176 -13.255 -3.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.117 -11.723 0.647 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.698 -14.848 -1.910 1.00 0.00 H new ATOM 0 HH2 TRP A 11 3.634 -14.150 0.227 1.00 0.00 H new ATOM 139 N ASN A 12 3.005 -10.011 -7.759 1.00 0.00 N ATOM 140 CA ASN A 12 2.816 -10.210 -9.186 1.00 0.00 C ATOM 141 C ASN A 12 2.027 -11.500 -9.417 1.00 0.00 C ATOM 142 O ASN A 12 2.083 -12.420 -8.603 1.00 0.00 O ATOM 143 CB ASN A 12 4.160 -10.342 -9.906 1.00 0.00 C ATOM 144 CG ASN A 12 5.047 -11.385 -9.224 1.00 0.00 C ATOM 145 OD1 ASN A 12 4.622 -12.479 -8.893 1.00 0.00 O ATOM 146 ND2 ASN A 12 6.301 -10.985 -9.031 1.00 0.00 N ATOM 0 H ASN A 12 3.790 -10.523 -7.357 1.00 0.00 H new ATOM 0 HA ASN A 12 2.279 -9.346 -9.579 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.994 -10.625 -10.945 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.668 -9.378 -9.915 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.972 -11.608 -8.582 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.592 -10.055 -9.333 1.00 0.00 H new ATOM 153 N GLU A 13 1.310 -11.526 -10.531 1.00 0.00 N ATOM 154 CA GLU A 13 0.510 -12.687 -10.879 1.00 0.00 C ATOM 155 C GLU A 13 1.235 -13.972 -10.473 1.00 0.00 C ATOM 156 O GLU A 13 0.616 -14.902 -9.959 1.00 0.00 O ATOM 157 CB GLU A 13 0.175 -12.695 -12.372 1.00 0.00 C ATOM 158 CG GLU A 13 -0.617 -11.446 -12.762 1.00 0.00 C ATOM 159 CD GLU A 13 0.308 -10.360 -13.314 1.00 0.00 C ATOM 160 OE1 GLU A 13 0.648 -10.459 -14.513 1.00 0.00 O ATOM 161 OE2 GLU A 13 0.656 -9.455 -12.525 1.00 0.00 O ATOM 0 H GLU A 13 1.267 -10.761 -11.204 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.430 -12.634 -10.330 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.095 -12.743 -12.955 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.403 -13.587 -12.614 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -1.366 -11.705 -13.510 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.153 -11.065 -11.893 1.00 0.00 H new ATOM 168 N LYS A 14 2.537 -13.982 -10.720 1.00 0.00 N ATOM 169 CA LYS A 14 3.353 -15.137 -10.387 1.00 0.00 C ATOM 170 C LYS A 14 3.153 -15.488 -8.911 1.00 0.00 C ATOM 171 O LYS A 14 2.521 -16.493 -8.588 1.00 0.00 O ATOM 172 CB LYS A 14 4.814 -14.889 -10.768 1.00 0.00 C ATOM 173 CG LYS A 14 5.070 -15.262 -12.229 1.00 0.00 C ATOM 174 CD LYS A 14 6.490 -15.798 -12.417 1.00 0.00 C ATOM 175 CE LYS A 14 6.823 -15.960 -13.902 1.00 0.00 C ATOM 176 NZ LYS A 14 7.660 -14.833 -14.371 1.00 0.00 N ATOM 0 H LYS A 14 3.047 -13.208 -11.147 1.00 0.00 H new ATOM 0 HA LYS A 14 3.040 -16.005 -10.967 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.062 -13.840 -10.608 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.467 -15.474 -10.120 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.348 -16.014 -12.548 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.920 -14.388 -12.863 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.204 -15.118 -11.953 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.590 -16.758 -11.911 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.348 -16.902 -14.063 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.903 -16.004 -14.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.877 -14.958 -15.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.146 -13.939 -14.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.546 -14.809 -13.827 1.00 0.00 H new ATOM 190 N GLU A 15 3.705 -14.641 -8.054 1.00 0.00 N ATOM 191 CA GLU A 15 3.596 -14.849 -6.620 1.00 0.00 C ATOM 192 C GLU A 15 2.149 -15.173 -6.240 1.00 0.00 C ATOM 193 O GLU A 15 1.905 -15.976 -5.340 1.00 0.00 O ATOM 194 CB GLU A 15 4.106 -13.631 -5.849 1.00 0.00 C ATOM 195 CG GLU A 15 5.579 -13.361 -6.162 1.00 0.00 C ATOM 196 CD GLU A 15 6.290 -14.642 -6.602 1.00 0.00 C ATOM 197 OE1 GLU A 15 6.316 -15.586 -5.783 1.00 0.00 O ATOM 198 OE2 GLU A 15 6.790 -14.649 -7.747 1.00 0.00 O ATOM 0 H GLU A 15 4.229 -13.809 -8.326 1.00 0.00 H new ATOM 0 HA GLU A 15 4.222 -15.698 -6.347 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.509 -12.756 -6.108 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.982 -13.796 -4.779 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.656 -12.610 -6.948 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.073 -12.951 -5.281 1.00 0.00 H new ATOM 205 N LEU A 16 1.228 -14.531 -6.943 1.00 0.00 N ATOM 206 CA LEU A 16 -0.187 -14.741 -6.690 1.00 0.00 C ATOM 207 C LEU A 16 -0.538 -16.205 -6.962 1.00 0.00 C ATOM 208 O LEU A 16 -0.835 -16.959 -6.036 1.00 0.00 O ATOM 209 CB LEU A 16 -1.028 -13.748 -7.495 1.00 0.00 C ATOM 210 CG LEU A 16 -1.311 -12.406 -6.817 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.974 -12.609 -5.453 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.038 -11.563 -6.715 1.00 0.00 C ATOM 0 H LEU A 16 1.434 -13.865 -7.688 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.420 -14.546 -5.643 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.521 -13.555 -8.440 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.981 -14.220 -7.735 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.015 -11.852 -7.438 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.164 -11.639 -4.993 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.917 -13.140 -5.582 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.314 -13.192 -4.811 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.268 -10.615 -6.229 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.708 -12.100 -6.129 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.354 -11.373 -7.714 1.00 0.00 H new ATOM 224 N GLN A 17 -0.492 -16.565 -8.237 1.00 0.00 N ATOM 225 CA GLN A 17 -0.801 -17.925 -8.642 1.00 0.00 C ATOM 226 C GLN A 17 -0.128 -18.926 -7.701 1.00 0.00 C ATOM 227 O GLN A 17 -0.669 -19.999 -7.439 1.00 0.00 O ATOM 228 CB GLN A 17 -0.386 -18.173 -10.094 1.00 0.00 C ATOM 229 CG GLN A 17 1.121 -17.977 -10.274 1.00 0.00 C ATOM 230 CD GLN A 17 1.626 -18.724 -11.510 1.00 0.00 C ATOM 231 OE1 GLN A 17 1.237 -18.453 -12.634 1.00 0.00 O ATOM 232 NE2 GLN A 17 2.513 -19.678 -11.240 1.00 0.00 N ATOM 0 H GLN A 17 -0.245 -15.938 -9.003 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.880 -18.065 -8.578 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.662 -19.186 -10.387 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.926 -17.492 -10.752 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.344 -16.914 -10.370 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.646 -18.334 -9.388 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.796 -19.853 -10.276 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.910 -20.234 -11.997 1.00 0.00 H new ATOM 241 N LYS A 18 1.044 -18.539 -7.219 1.00 0.00 N ATOM 242 CA LYS A 18 1.798 -19.389 -6.312 1.00 0.00 C ATOM 243 C LYS A 18 1.037 -19.519 -4.991 1.00 0.00 C ATOM 244 O LYS A 18 0.721 -20.626 -4.559 1.00 0.00 O ATOM 245 CB LYS A 18 3.226 -18.865 -6.150 1.00 0.00 C ATOM 246 CG LYS A 18 3.959 -18.846 -7.493 1.00 0.00 C ATOM 247 CD LYS A 18 5.168 -17.910 -7.445 1.00 0.00 C ATOM 248 CE LYS A 18 6.338 -18.484 -8.248 1.00 0.00 C ATOM 249 NZ LYS A 18 5.840 -19.337 -9.350 1.00 0.00 N ATOM 0 H LYS A 18 1.490 -17.649 -7.439 1.00 0.00 H new ATOM 0 HA LYS A 18 1.896 -20.393 -6.724 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.203 -17.859 -5.730 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.770 -19.493 -5.444 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.285 -19.854 -7.747 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.276 -18.524 -8.279 1.00 0.00 H new ATOM 0 HD2 LYS A 18 4.893 -16.934 -7.844 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.473 -17.757 -6.410 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.942 -17.672 -8.653 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.985 -19.067 -7.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.593 -19.469 -10.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.555 -20.263 -8.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.021 -18.880 -9.800 1.00 0.00 H new ATOM 263 N LEU A 19 0.765 -18.372 -4.386 1.00 0.00 N ATOM 264 CA LEU A 19 0.047 -18.344 -3.123 1.00 0.00 C ATOM 265 C LEU A 19 -1.266 -19.115 -3.270 1.00 0.00 C ATOM 266 O LEU A 19 -1.570 -19.991 -2.461 1.00 0.00 O ATOM 267 CB LEU A 19 -0.137 -16.903 -2.644 1.00 0.00 C ATOM 268 CG LEU A 19 -0.983 -16.718 -1.382 1.00 0.00 C ATOM 269 CD1 LEU A 19 -0.214 -17.165 -0.137 1.00 0.00 C ATOM 270 CD2 LEU A 19 -1.481 -15.277 -1.261 1.00 0.00 C ATOM 0 H LEU A 19 1.029 -17.455 -4.747 1.00 0.00 H new ATOM 0 HA LEU A 19 0.625 -18.843 -2.345 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.848 -16.473 -2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.593 -16.329 -3.450 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.863 -17.356 -1.464 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.837 -17.023 0.746 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.049 -18.219 -0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.695 -16.572 -0.038 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.079 -15.174 -0.356 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.628 -14.600 -1.211 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.091 -15.029 -2.129 1.00 0.00 H new ATOM 282 N HIS A 20 -2.009 -18.763 -4.309 1.00 0.00 N ATOM 283 CA HIS A 20 -3.283 -19.411 -4.573 1.00 0.00 C ATOM 284 C HIS A 20 -3.055 -20.901 -4.835 1.00 0.00 C ATOM 285 O HIS A 20 -3.602 -21.750 -4.132 1.00 0.00 O ATOM 286 CB HIS A 20 -4.021 -18.714 -5.717 1.00 0.00 C ATOM 287 CG HIS A 20 -4.372 -17.272 -5.433 1.00 0.00 C ATOM 288 ND1 HIS A 20 -5.656 -16.773 -5.567 1.00 0.00 N ATOM 289 CD2 HIS A 20 -3.594 -16.230 -5.021 1.00 0.00 C ATOM 290 CE1 HIS A 20 -5.639 -15.487 -5.248 1.00 0.00 C ATOM 291 NE2 HIS A 20 -4.361 -15.153 -4.911 1.00 0.00 N ATOM 0 H HIS A 20 -1.753 -18.037 -4.978 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.927 -19.325 -3.698 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.403 -18.757 -6.614 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.937 -19.264 -5.934 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -6.475 -17.304 -5.861 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.534 -16.274 -4.819 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.489 -14.820 -5.254 1.00 0.00 H new ATOM 299 N CYS A 21 -2.247 -21.174 -5.849 1.00 0.00 N ATOM 300 CA CYS A 21 -1.941 -22.547 -6.213 1.00 0.00 C ATOM 301 C CYS A 21 -1.608 -23.320 -4.935 1.00 0.00 C ATOM 302 O CYS A 21 -2.384 -24.167 -4.498 1.00 0.00 O ATOM 303 CB CYS A 21 -0.806 -22.621 -7.236 1.00 0.00 C ATOM 304 SG CYS A 21 -0.500 -24.363 -7.707 1.00 0.00 S ATOM 0 H CYS A 21 -1.795 -20.468 -6.430 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.807 -23.000 -6.695 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.063 -22.037 -8.119 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.101 -22.184 -6.818 1.00 0.00 H new ATOM 0 HG CYS A 21 0.464 -24.414 -8.577 1.00 0.00 H new ATOM 310 N ALA A 22 -0.452 -23.000 -4.372 1.00 0.00 N ATOM 311 CA ALA A 22 -0.006 -23.653 -3.153 1.00 0.00 C ATOM 312 C ALA A 22 -1.175 -23.740 -2.170 1.00 0.00 C ATOM 313 O ALA A 22 -1.508 -24.822 -1.689 1.00 0.00 O ATOM 314 CB ALA A 22 1.188 -22.894 -2.573 1.00 0.00 C ATOM 0 H ALA A 22 0.190 -22.297 -4.738 1.00 0.00 H new ATOM 0 HA ALA A 22 0.326 -24.670 -3.362 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.522 -23.385 -1.659 1.00 0.00 H new ATOM 0 HB2 ALA A 22 2.002 -22.886 -3.298 1.00 0.00 H new ATOM 0 HB3 ALA A 22 0.893 -21.869 -2.348 1.00 0.00 H new ATOM 320 N PHE A 23 -1.767 -22.585 -1.900 1.00 0.00 N ATOM 321 CA PHE A 23 -2.891 -22.517 -0.983 1.00 0.00 C ATOM 322 C PHE A 23 -3.978 -23.521 -1.372 1.00 0.00 C ATOM 323 O PHE A 23 -4.719 -24.002 -0.516 1.00 0.00 O ATOM 324 CB PHE A 23 -3.463 -21.101 -1.081 1.00 0.00 C ATOM 325 CG PHE A 23 -4.814 -20.926 -0.385 1.00 0.00 C ATOM 326 CD1 PHE A 23 -5.966 -21.172 -1.065 1.00 0.00 C ATOM 327 CD2 PHE A 23 -4.864 -20.525 0.914 1.00 0.00 C ATOM 328 CE1 PHE A 23 -7.220 -21.010 -0.419 1.00 0.00 C ATOM 329 CE2 PHE A 23 -6.118 -20.362 1.559 1.00 0.00 C ATOM 330 CZ PHE A 23 -7.270 -20.608 0.879 1.00 0.00 C ATOM 0 H PHE A 23 -1.489 -21.689 -2.301 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.561 -22.754 0.028 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.749 -20.401 -0.647 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.571 -20.836 -2.133 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.927 -21.491 -2.096 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.949 -20.331 1.455 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.135 -21.206 -0.959 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.157 -20.043 2.590 1.00 0.00 H new ATOM 0 HZ PHE A 23 -8.224 -20.484 1.370 1.00 0.00 H new ATOM 340 N ALA A 24 -4.039 -23.807 -2.664 1.00 0.00 N ATOM 341 CA ALA A 24 -5.023 -24.746 -3.177 1.00 0.00 C ATOM 342 C ALA A 24 -4.461 -26.166 -3.090 1.00 0.00 C ATOM 343 O ALA A 24 -5.073 -27.044 -2.484 1.00 0.00 O ATOM 344 CB ALA A 24 -5.404 -24.355 -4.606 1.00 0.00 C ATOM 0 H ALA A 24 -3.423 -23.405 -3.371 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.933 -24.715 -2.577 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.142 -25.059 -4.991 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.826 -23.350 -4.608 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -4.516 -24.377 -5.238 1.00 0.00 H new ATOM 350 N SER A 25 -3.301 -26.348 -3.705 1.00 0.00 N ATOM 351 CA SER A 25 -2.650 -27.646 -3.705 1.00 0.00 C ATOM 352 C SER A 25 -2.458 -28.136 -2.269 1.00 0.00 C ATOM 353 O SER A 25 -2.857 -29.249 -1.930 1.00 0.00 O ATOM 354 CB SER A 25 -1.303 -27.587 -4.430 1.00 0.00 C ATOM 355 OG SER A 25 -1.460 -27.402 -5.834 1.00 0.00 O ATOM 0 H SER A 25 -2.796 -25.617 -4.207 1.00 0.00 H new ATOM 0 HA SER A 25 -3.290 -28.349 -4.239 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.707 -26.771 -4.021 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.751 -28.509 -4.245 1.00 0.00 H new ATOM 0 HG SER A 25 -1.132 -26.514 -6.086 1.00 0.00 H new ATOM 361 N LEU A 26 -1.848 -27.280 -1.462 1.00 0.00 N ATOM 362 CA LEU A 26 -1.599 -27.611 -0.069 1.00 0.00 C ATOM 363 C LEU A 26 -2.869 -27.357 0.746 1.00 0.00 C ATOM 364 O LEU A 26 -3.647 -26.460 0.426 1.00 0.00 O ATOM 365 CB LEU A 26 -0.374 -26.857 0.450 1.00 0.00 C ATOM 366 CG LEU A 26 0.982 -27.347 -0.062 1.00 0.00 C ATOM 367 CD1 LEU A 26 1.928 -26.173 -0.319 1.00 0.00 C ATOM 368 CD2 LEU A 26 1.591 -28.374 0.895 1.00 0.00 C ATOM 0 H LEU A 26 -1.519 -26.357 -1.746 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.360 -28.669 0.034 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.481 -25.805 0.186 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -0.371 -26.914 1.539 1.00 0.00 H new ATOM 0 HG LEU A 26 0.825 -27.849 -1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.884 -26.549 -0.682 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.491 -25.511 -1.066 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.084 -25.621 0.608 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.554 -28.706 0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.732 -27.919 1.876 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.922 -29.230 0.985 1.00 0.00 H new ATOM 380 N PRO A 27 -3.043 -28.184 1.812 1.00 0.00 N ATOM 381 CA PRO A 27 -4.205 -28.058 2.675 1.00 0.00 C ATOM 382 C PRO A 27 -4.074 -26.842 3.595 1.00 0.00 C ATOM 383 O PRO A 27 -2.965 -26.419 3.918 1.00 0.00 O ATOM 384 CB PRO A 27 -4.275 -29.372 3.434 1.00 0.00 C ATOM 385 CG PRO A 27 -2.896 -29.999 3.313 1.00 0.00 C ATOM 386 CD PRO A 27 -2.142 -29.257 2.221 1.00 0.00 C ATOM 0 HA PRO A 27 -5.126 -27.885 2.119 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -4.538 -29.206 4.479 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.039 -30.026 3.013 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -2.361 -29.931 4.260 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.978 -31.058 3.069 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.197 -28.861 2.592 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.906 -29.916 1.385 1.00 0.00 H new ATOM 394 N LYS A 28 -5.223 -26.315 3.992 1.00 0.00 N ATOM 395 CA LYS A 28 -5.251 -25.156 4.869 1.00 0.00 C ATOM 396 C LYS A 28 -5.335 -25.624 6.323 1.00 0.00 C ATOM 397 O LYS A 28 -5.351 -24.807 7.242 1.00 0.00 O ATOM 398 CB LYS A 28 -6.378 -24.204 4.463 1.00 0.00 C ATOM 399 CG LYS A 28 -6.117 -23.604 3.080 1.00 0.00 C ATOM 400 CD LYS A 28 -6.327 -24.647 1.981 1.00 0.00 C ATOM 401 CE LYS A 28 -7.043 -24.036 0.775 1.00 0.00 C ATOM 402 NZ LYS A 28 -8.477 -23.829 1.074 1.00 0.00 N ATOM 0 H LYS A 28 -6.141 -26.669 3.723 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.330 -24.582 4.771 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.327 -24.740 4.458 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.467 -23.405 5.199 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -6.784 -22.758 2.915 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.098 -23.221 3.032 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.364 -25.052 1.670 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.912 -25.480 2.372 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.579 -23.085 0.513 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.937 -24.692 -0.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.054 -24.248 0.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.712 -24.283 1.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.675 -22.810 1.136 1.00 0.00 H new ATOM 416 N HIS A 29 -5.387 -26.938 6.486 1.00 0.00 N ATOM 417 CA HIS A 29 -5.469 -27.525 7.813 1.00 0.00 C ATOM 418 C HIS A 29 -4.092 -28.042 8.232 1.00 0.00 C ATOM 419 O HIS A 29 -3.982 -28.857 9.147 1.00 0.00 O ATOM 420 CB HIS A 29 -6.549 -28.608 7.862 1.00 0.00 C ATOM 421 CG HIS A 29 -6.123 -29.928 7.265 1.00 0.00 C ATOM 422 ND1 HIS A 29 -6.279 -30.228 5.923 1.00 0.00 N ATOM 423 CD2 HIS A 29 -5.545 -31.021 7.840 1.00 0.00 C ATOM 424 CE1 HIS A 29 -5.813 -31.450 5.711 1.00 0.00 C ATOM 425 NE2 HIS A 29 -5.359 -31.940 6.900 1.00 0.00 N ATOM 0 H HIS A 29 -5.374 -27.613 5.721 1.00 0.00 H new ATOM 0 HA HIS A 29 -5.767 -26.763 8.533 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -6.842 -28.768 8.900 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -7.432 -28.250 7.333 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -5.283 -31.122 8.883 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.796 -31.967 4.763 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.945 -32.861 7.043 1.00 0.00 H new ATOM 433 N LYS A 30 -3.075 -27.548 7.541 1.00 0.00 N ATOM 434 CA LYS A 30 -1.709 -27.951 7.830 1.00 0.00 C ATOM 435 C LYS A 30 -1.103 -26.986 8.852 1.00 0.00 C ATOM 436 O LYS A 30 -1.666 -25.926 9.120 1.00 0.00 O ATOM 437 CB LYS A 30 -0.899 -28.064 6.537 1.00 0.00 C ATOM 438 CG LYS A 30 -0.426 -29.502 6.310 1.00 0.00 C ATOM 439 CD LYS A 30 0.759 -29.543 5.344 1.00 0.00 C ATOM 440 CE LYS A 30 1.286 -30.971 5.184 1.00 0.00 C ATOM 441 NZ LYS A 30 2.257 -31.288 6.255 1.00 0.00 N ATOM 0 H LYS A 30 -3.169 -26.873 6.782 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.692 -28.944 8.278 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.508 -27.740 5.693 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.038 -27.397 6.584 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.139 -29.949 7.262 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.246 -30.100 5.911 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.455 -29.153 4.373 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.556 -28.896 5.712 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.456 -31.677 5.217 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.761 -31.083 4.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 2.605 -32.260 6.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.057 -30.625 6.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.793 -31.201 7.181 1.00 0.00 H new ATOM 455 N PRO A 31 0.067 -27.400 9.409 1.00 0.00 N ATOM 456 CA PRO A 31 0.755 -26.585 10.396 1.00 0.00 C ATOM 457 C PRO A 31 1.451 -25.394 9.734 1.00 0.00 C ATOM 458 O PRO A 31 0.942 -24.275 9.770 1.00 0.00 O ATOM 459 CB PRO A 31 1.724 -27.534 11.083 1.00 0.00 C ATOM 460 CG PRO A 31 1.875 -28.723 10.149 1.00 0.00 C ATOM 461 CD PRO A 31 0.762 -28.650 9.116 1.00 0.00 C ATOM 0 HA PRO A 31 0.075 -26.138 11.121 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.685 -27.051 11.259 1.00 0.00 H new ATOM 0 HB3 PRO A 31 1.342 -27.847 12.055 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.850 -28.704 9.662 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.816 -29.657 10.708 1.00 0.00 H new ATOM 0 HD2 PRO A 31 1.162 -28.653 8.102 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.090 -29.505 9.196 1.00 0.00 H new ATOM 469 N GLY A 32 2.604 -25.676 9.146 1.00 0.00 N ATOM 470 CA GLY A 32 3.376 -24.642 8.477 1.00 0.00 C ATOM 471 C GLY A 32 2.836 -24.379 7.070 1.00 0.00 C ATOM 472 O GLY A 32 3.598 -24.347 6.105 1.00 0.00 O ATOM 0 H GLY A 32 3.023 -26.606 9.119 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.342 -23.722 9.061 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.422 -24.944 8.419 1.00 0.00 H new ATOM 476 N PHE A 33 1.525 -24.198 6.998 1.00 0.00 N ATOM 477 CA PHE A 33 0.875 -23.939 5.725 1.00 0.00 C ATOM 478 C PHE A 33 1.563 -22.793 4.980 1.00 0.00 C ATOM 479 O PHE A 33 1.727 -22.849 3.763 1.00 0.00 O ATOM 480 CB PHE A 33 -0.569 -23.537 6.034 1.00 0.00 C ATOM 481 CG PHE A 33 -1.392 -23.175 4.796 1.00 0.00 C ATOM 482 CD1 PHE A 33 -1.613 -24.106 3.829 1.00 0.00 C ATOM 483 CD2 PHE A 33 -1.904 -21.922 4.663 1.00 0.00 C ATOM 484 CE1 PHE A 33 -2.377 -23.770 2.681 1.00 0.00 C ATOM 485 CE2 PHE A 33 -2.668 -21.586 3.514 1.00 0.00 C ATOM 486 CZ PHE A 33 -2.889 -22.517 2.548 1.00 0.00 C ATOM 0 H PHE A 33 0.896 -24.226 7.801 1.00 0.00 H new ATOM 0 HA PHE A 33 0.925 -24.827 5.095 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.060 -24.358 6.557 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -0.561 -22.685 6.714 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.207 -25.101 3.935 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.730 -21.183 5.431 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.552 -24.509 1.913 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.074 -20.591 3.407 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.471 -22.261 1.675 1.00 0.00 H new ATOM 496 N TRP A 34 1.947 -21.781 5.744 1.00 0.00 N ATOM 497 CA TRP A 34 2.614 -20.623 5.172 1.00 0.00 C ATOM 498 C TRP A 34 3.980 -21.074 4.650 1.00 0.00 C ATOM 499 O TRP A 34 4.366 -20.731 3.534 1.00 0.00 O ATOM 500 CB TRP A 34 2.709 -19.487 6.191 1.00 0.00 C ATOM 501 CG TRP A 34 1.370 -18.816 6.504 1.00 0.00 C ATOM 502 CD1 TRP A 34 0.807 -18.616 7.703 1.00 0.00 C ATOM 503 CD2 TRP A 34 0.442 -18.263 5.547 1.00 0.00 C ATOM 504 NE1 TRP A 34 -0.411 -17.977 7.590 1.00 0.00 N ATOM 505 CE2 TRP A 34 -0.640 -17.755 6.237 1.00 0.00 C ATOM 506 CE3 TRP A 34 0.514 -18.193 4.145 1.00 0.00 C ATOM 507 CZ2 TRP A 34 -1.731 -17.142 5.610 1.00 0.00 C ATOM 508 CZ3 TRP A 34 -0.584 -17.578 3.532 1.00 0.00 C ATOM 509 CH2 TRP A 34 -1.681 -17.061 4.213 1.00 0.00 C ATOM 0 H TRP A 34 1.809 -21.739 6.754 1.00 0.00 H new ATOM 0 HA TRP A 34 2.039 -20.219 4.339 1.00 0.00 H new ATOM 0 HB2 TRP A 34 3.133 -19.878 7.116 1.00 0.00 H new ATOM 0 HB3 TRP A 34 3.402 -18.734 5.816 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.251 -18.917 8.641 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -1.029 -17.716 8.358 1.00 0.00 H new ATOM 0 HE3 TRP A 34 1.351 -18.583 3.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -2.566 -16.753 6.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.579 -17.499 2.455 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.490 -16.599 3.667 1.00 0.00 H new ATOM 520 N SER A 35 4.673 -21.837 5.482 1.00 0.00 N ATOM 521 CA SER A 35 5.987 -22.339 5.118 1.00 0.00 C ATOM 522 C SER A 35 5.903 -23.128 3.810 1.00 0.00 C ATOM 523 O SER A 35 6.835 -23.108 3.008 1.00 0.00 O ATOM 524 CB SER A 35 6.570 -23.215 6.229 1.00 0.00 C ATOM 525 OG SER A 35 6.284 -24.596 6.026 1.00 0.00 O ATOM 0 H SER A 35 4.349 -22.120 6.407 1.00 0.00 H new ATOM 0 HA SER A 35 6.651 -21.486 4.978 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.650 -23.071 6.275 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.165 -22.898 7.190 1.00 0.00 H new ATOM 0 HG SER A 35 5.322 -24.713 5.878 1.00 0.00 H new ATOM 531 N GLU A 36 4.777 -23.804 3.636 1.00 0.00 N ATOM 532 CA GLU A 36 4.558 -24.598 2.439 1.00 0.00 C ATOM 533 C GLU A 36 4.326 -23.686 1.232 1.00 0.00 C ATOM 534 O GLU A 36 5.119 -23.681 0.292 1.00 0.00 O ATOM 535 CB GLU A 36 3.388 -25.565 2.628 1.00 0.00 C ATOM 536 CG GLU A 36 3.676 -26.559 3.755 1.00 0.00 C ATOM 537 CD GLU A 36 2.550 -27.589 3.878 1.00 0.00 C ATOM 538 OE1 GLU A 36 1.405 -27.151 4.123 1.00 0.00 O ATOM 539 OE2 GLU A 36 2.860 -28.790 3.725 1.00 0.00 O ATOM 0 H GLU A 36 4.006 -23.818 4.304 1.00 0.00 H new ATOM 0 HA GLU A 36 5.452 -25.194 2.254 1.00 0.00 H new ATOM 0 HB2 GLU A 36 2.481 -25.005 2.855 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.204 -26.105 1.699 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.620 -27.068 3.563 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.788 -26.023 4.698 1.00 0.00 H new ATOM 546 N VAL A 37 3.236 -22.937 1.298 1.00 0.00 N ATOM 547 CA VAL A 37 2.890 -22.023 0.222 1.00 0.00 C ATOM 548 C VAL A 37 4.080 -21.107 -0.066 1.00 0.00 C ATOM 549 O VAL A 37 4.199 -20.563 -1.163 1.00 0.00 O ATOM 550 CB VAL A 37 1.616 -21.254 0.579 1.00 0.00 C ATOM 551 CG1 VAL A 37 0.505 -22.209 1.022 1.00 0.00 C ATOM 552 CG2 VAL A 37 1.894 -20.200 1.652 1.00 0.00 C ATOM 0 H VAL A 37 2.580 -22.944 2.079 1.00 0.00 H new ATOM 0 HA VAL A 37 2.676 -22.574 -0.694 1.00 0.00 H new ATOM 0 HB VAL A 37 1.275 -20.736 -0.318 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.389 -21.637 1.270 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.279 -22.904 0.213 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.833 -22.767 1.899 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.972 -19.668 1.887 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.271 -20.687 2.551 1.00 0.00 H new ATOM 0 HG23 VAL A 37 2.637 -19.493 1.283 1.00 0.00 H new ATOM 562 N ALA A 38 4.932 -20.963 0.939 1.00 0.00 N ATOM 563 CA ALA A 38 6.109 -20.121 0.807 1.00 0.00 C ATOM 564 C ALA A 38 7.152 -20.841 -0.050 1.00 0.00 C ATOM 565 O ALA A 38 8.022 -20.203 -0.641 1.00 0.00 O ATOM 566 CB ALA A 38 6.642 -19.767 2.197 1.00 0.00 C ATOM 0 H ALA A 38 4.831 -21.415 1.848 1.00 0.00 H new ATOM 0 HA ALA A 38 5.858 -19.186 0.306 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.525 -19.135 2.098 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.874 -19.232 2.756 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.907 -20.681 2.729 1.00 0.00 H new ATOM 572 N ALA A 39 7.030 -22.160 -0.091 1.00 0.00 N ATOM 573 CA ALA A 39 7.951 -22.973 -0.867 1.00 0.00 C ATOM 574 C ALA A 39 7.839 -22.594 -2.345 1.00 0.00 C ATOM 575 O ALA A 39 8.831 -22.229 -2.973 1.00 0.00 O ATOM 576 CB ALA A 39 7.656 -24.454 -0.621 1.00 0.00 C ATOM 0 H ALA A 39 6.307 -22.686 0.401 1.00 0.00 H new ATOM 0 HA ALA A 39 8.980 -22.789 -0.557 1.00 0.00 H new ATOM 0 HB1 ALA A 39 8.347 -25.064 -1.203 1.00 0.00 H new ATOM 0 HB2 ALA A 39 7.778 -24.678 0.439 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.633 -24.676 -0.923 1.00 0.00 H new ATOM 582 N ALA A 40 6.621 -22.694 -2.858 1.00 0.00 N ATOM 583 CA ALA A 40 6.366 -22.366 -4.250 1.00 0.00 C ATOM 584 C ALA A 40 6.382 -20.846 -4.423 1.00 0.00 C ATOM 585 O ALA A 40 6.621 -20.345 -5.521 1.00 0.00 O ATOM 586 CB ALA A 40 5.038 -22.989 -4.687 1.00 0.00 C ATOM 0 H ALA A 40 5.800 -22.998 -2.334 1.00 0.00 H new ATOM 0 HA ALA A 40 7.146 -22.779 -4.890 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.847 -22.743 -5.731 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.089 -24.072 -4.573 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.231 -22.597 -4.068 1.00 0.00 H new ATOM 592 N VAL A 41 6.125 -20.154 -3.322 1.00 0.00 N ATOM 593 CA VAL A 41 6.107 -18.702 -3.339 1.00 0.00 C ATOM 594 C VAL A 41 7.474 -18.174 -2.901 1.00 0.00 C ATOM 595 O VAL A 41 7.642 -16.974 -2.688 1.00 0.00 O ATOM 596 CB VAL A 41 4.959 -18.183 -2.469 1.00 0.00 C ATOM 597 CG1 VAL A 41 4.990 -16.656 -2.375 1.00 0.00 C ATOM 598 CG2 VAL A 41 3.609 -18.674 -2.994 1.00 0.00 C ATOM 0 H VAL A 41 5.928 -20.573 -2.413 1.00 0.00 H new ATOM 0 HA VAL A 41 5.925 -18.334 -4.349 1.00 0.00 H new ATOM 0 HB VAL A 41 5.092 -18.583 -1.464 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.164 -16.313 -1.752 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.934 -16.338 -1.934 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.893 -16.228 -3.373 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.810 -18.291 -2.358 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.464 -18.317 -4.014 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.589 -19.764 -2.985 1.00 0.00 H new ATOM 608 N GLY A 42 8.418 -19.096 -2.779 1.00 0.00 N ATOM 609 CA GLY A 42 9.766 -18.739 -2.371 1.00 0.00 C ATOM 610 C GLY A 42 10.050 -17.262 -2.652 1.00 0.00 C ATOM 611 O GLY A 42 10.641 -16.571 -1.823 1.00 0.00 O ATOM 0 H GLY A 42 8.276 -20.090 -2.956 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.894 -18.942 -1.308 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.487 -19.359 -2.903 1.00 0.00 H new ATOM 615 N SER A 43 9.617 -16.822 -3.824 1.00 0.00 N ATOM 616 CA SER A 43 9.818 -15.440 -4.225 1.00 0.00 C ATOM 617 C SER A 43 9.614 -14.512 -3.026 1.00 0.00 C ATOM 618 O SER A 43 10.204 -13.435 -2.962 1.00 0.00 O ATOM 619 CB SER A 43 8.872 -15.053 -5.363 1.00 0.00 C ATOM 620 OG SER A 43 9.523 -14.264 -6.355 1.00 0.00 O ATOM 0 H SER A 43 9.128 -17.398 -4.509 1.00 0.00 H new ATOM 0 HA SER A 43 10.840 -15.335 -4.588 1.00 0.00 H new ATOM 0 HB2 SER A 43 8.471 -15.956 -5.824 1.00 0.00 H new ATOM 0 HB3 SER A 43 8.025 -14.499 -4.958 1.00 0.00 H new ATOM 0 HG SER A 43 8.914 -14.118 -7.109 1.00 0.00 H new ATOM 626 N ARG A 44 8.775 -14.964 -2.105 1.00 0.00 N ATOM 627 CA ARG A 44 8.485 -14.188 -0.911 1.00 0.00 C ATOM 628 C ARG A 44 8.593 -15.070 0.334 1.00 0.00 C ATOM 629 O ARG A 44 8.959 -16.240 0.241 1.00 0.00 O ATOM 630 CB ARG A 44 7.083 -13.580 -0.977 1.00 0.00 C ATOM 631 CG ARG A 44 6.881 -12.807 -2.282 1.00 0.00 C ATOM 632 CD ARG A 44 6.803 -11.301 -2.022 1.00 0.00 C ATOM 633 NE ARG A 44 6.321 -10.602 -3.234 1.00 0.00 N ATOM 634 CZ ARG A 44 6.513 -9.298 -3.475 1.00 0.00 C ATOM 635 NH1 ARG A 44 7.178 -8.544 -2.589 1.00 0.00 N ATOM 636 NH2 ARG A 44 6.041 -8.749 -4.602 1.00 0.00 N ATOM 0 H ARG A 44 8.287 -15.858 -2.162 1.00 0.00 H new ATOM 0 HA ARG A 44 9.216 -13.382 -0.854 1.00 0.00 H new ATOM 0 HB2 ARG A 44 6.336 -14.370 -0.899 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.932 -12.913 -0.128 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.703 -13.019 -2.965 1.00 0.00 H new ATOM 0 HG3 ARG A 44 5.966 -13.143 -2.770 1.00 0.00 H new ATOM 0 HD2 ARG A 44 6.132 -11.102 -1.187 1.00 0.00 H new ATOM 0 HD3 ARG A 44 7.785 -10.921 -1.739 1.00 0.00 H new ATOM 0 HE ARG A 44 5.811 -11.147 -3.929 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.538 -8.963 -1.731 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.324 -7.551 -2.772 1.00 0.00 H new ATOM 0 HH21 ARG A 44 5.536 -9.324 -5.276 1.00 0.00 H new ATOM 0 HH22 ARG A 44 6.187 -7.756 -4.786 1.00 0.00 H new ATOM 650 N SER A 45 8.268 -14.473 1.472 1.00 0.00 N ATOM 651 CA SER A 45 8.324 -15.190 2.735 1.00 0.00 C ATOM 652 C SER A 45 6.942 -15.747 3.083 1.00 0.00 C ATOM 653 O SER A 45 5.936 -15.313 2.524 1.00 0.00 O ATOM 654 CB SER A 45 8.830 -14.285 3.860 1.00 0.00 C ATOM 655 OG SER A 45 9.219 -13.001 3.378 1.00 0.00 O ATOM 0 H SER A 45 7.965 -13.502 1.546 1.00 0.00 H new ATOM 0 HA SER A 45 9.025 -16.017 2.627 1.00 0.00 H new ATOM 0 HB2 SER A 45 8.049 -14.169 4.611 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.678 -14.759 4.353 1.00 0.00 H new ATOM 0 HG SER A 45 9.534 -12.452 4.126 1.00 0.00 H new ATOM 661 N PRO A 46 6.937 -16.724 4.028 1.00 0.00 N ATOM 662 CA PRO A 46 5.696 -17.344 4.457 1.00 0.00 C ATOM 663 C PRO A 46 4.902 -16.408 5.371 1.00 0.00 C ATOM 664 O PRO A 46 3.676 -16.487 5.433 1.00 0.00 O ATOM 665 CB PRO A 46 6.117 -18.632 5.147 1.00 0.00 C ATOM 666 CG PRO A 46 7.587 -18.459 5.489 1.00 0.00 C ATOM 667 CD PRO A 46 8.110 -17.262 4.712 1.00 0.00 C ATOM 0 HA PRO A 46 5.022 -17.555 3.626 1.00 0.00 H new ATOM 0 HB2 PRO A 46 5.525 -18.806 6.045 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.966 -19.492 4.495 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.714 -18.303 6.560 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.147 -19.357 5.229 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.555 -16.522 5.377 1.00 0.00 H new ATOM 0 HD3 PRO A 46 8.882 -17.557 4.002 1.00 0.00 H new ATOM 675 N GLU A 47 5.634 -15.543 6.058 1.00 0.00 N ATOM 676 CA GLU A 47 5.014 -14.593 6.966 1.00 0.00 C ATOM 677 C GLU A 47 4.288 -13.501 6.177 1.00 0.00 C ATOM 678 O GLU A 47 3.369 -12.865 6.691 1.00 0.00 O ATOM 679 CB GLU A 47 6.048 -13.987 7.916 1.00 0.00 C ATOM 680 CG GLU A 47 6.679 -15.066 8.799 1.00 0.00 C ATOM 681 CD GLU A 47 7.296 -14.452 10.058 1.00 0.00 C ATOM 682 OE1 GLU A 47 8.126 -13.532 9.892 1.00 0.00 O ATOM 683 OE2 GLU A 47 6.925 -14.917 11.157 1.00 0.00 O ATOM 0 H GLU A 47 6.651 -15.480 6.004 1.00 0.00 H new ATOM 0 HA GLU A 47 4.281 -15.125 7.572 1.00 0.00 H new ATOM 0 HB2 GLU A 47 6.824 -13.483 7.341 1.00 0.00 H new ATOM 0 HB3 GLU A 47 5.573 -13.231 8.542 1.00 0.00 H new ATOM 0 HG2 GLU A 47 5.923 -15.799 9.080 1.00 0.00 H new ATOM 0 HG3 GLU A 47 7.446 -15.599 8.237 1.00 0.00 H new ATOM 690 N GLU A 48 4.729 -13.317 4.941 1.00 0.00 N ATOM 691 CA GLU A 48 4.133 -12.313 4.076 1.00 0.00 C ATOM 692 C GLU A 48 2.909 -12.888 3.360 1.00 0.00 C ATOM 693 O GLU A 48 1.939 -12.174 3.111 1.00 0.00 O ATOM 694 CB GLU A 48 5.155 -11.779 3.071 1.00 0.00 C ATOM 695 CG GLU A 48 6.356 -11.158 3.787 1.00 0.00 C ATOM 696 CD GLU A 48 5.925 -9.968 4.648 1.00 0.00 C ATOM 697 OE1 GLU A 48 5.224 -9.093 4.096 1.00 0.00 O ATOM 698 OE2 GLU A 48 6.307 -9.961 5.838 1.00 0.00 O ATOM 0 H GLU A 48 5.492 -13.846 4.518 1.00 0.00 H new ATOM 0 HA GLU A 48 3.808 -11.476 4.694 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.492 -12.589 2.424 1.00 0.00 H new ATOM 0 HB3 GLU A 48 4.684 -11.034 2.430 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.839 -11.908 4.413 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.093 -10.833 3.053 1.00 0.00 H new ATOM 705 N CYS A 49 2.994 -14.173 3.050 1.00 0.00 N ATOM 706 CA CYS A 49 1.905 -14.852 2.368 1.00 0.00 C ATOM 707 C CYS A 49 0.626 -14.647 3.182 1.00 0.00 C ATOM 708 O CYS A 49 -0.473 -14.653 2.630 1.00 0.00 O ATOM 709 CB CYS A 49 2.212 -16.335 2.149 1.00 0.00 C ATOM 710 SG CYS A 49 3.781 -16.521 1.227 1.00 0.00 S ATOM 0 H CYS A 49 3.800 -14.762 3.258 1.00 0.00 H new ATOM 0 HA CYS A 49 1.773 -14.426 1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.283 -16.846 3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.398 -16.805 1.597 1.00 0.00 H new ATOM 0 HG CYS A 49 4.674 -15.718 1.724 1.00 0.00 H new ATOM 716 N GLN A 50 0.812 -14.471 4.482 1.00 0.00 N ATOM 717 CA GLN A 50 -0.313 -14.265 5.378 1.00 0.00 C ATOM 718 C GLN A 50 -0.831 -12.830 5.258 1.00 0.00 C ATOM 719 O GLN A 50 -2.026 -12.612 5.065 1.00 0.00 O ATOM 720 CB GLN A 50 0.070 -14.591 6.823 1.00 0.00 C ATOM 721 CG GLN A 50 -1.056 -14.212 7.787 1.00 0.00 C ATOM 722 CD GLN A 50 -0.595 -14.329 9.241 1.00 0.00 C ATOM 723 OE1 GLN A 50 0.493 -13.916 9.610 1.00 0.00 O ATOM 724 NE2 GLN A 50 -1.480 -14.913 10.044 1.00 0.00 N ATOM 0 H GLN A 50 1.725 -14.467 4.936 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.114 -14.945 5.087 1.00 0.00 H new ATOM 0 HB2 GLN A 50 0.289 -15.655 6.914 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.980 -14.054 7.092 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -1.383 -13.192 7.586 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.916 -14.861 7.621 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.373 -15.236 9.670 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -1.266 -15.038 11.033 1.00 0.00 H new ATOM 733 N ARG A 51 0.094 -11.889 5.378 1.00 0.00 N ATOM 734 CA ARG A 51 -0.254 -10.482 5.286 1.00 0.00 C ATOM 735 C ARG A 51 -0.942 -10.191 3.951 1.00 0.00 C ATOM 736 O ARG A 51 -1.950 -9.487 3.908 1.00 0.00 O ATOM 737 CB ARG A 51 0.989 -9.598 5.414 1.00 0.00 C ATOM 738 CG ARG A 51 0.996 -8.853 6.751 1.00 0.00 C ATOM 739 CD ARG A 51 2.383 -8.896 7.395 1.00 0.00 C ATOM 740 NE ARG A 51 3.072 -7.601 7.201 1.00 0.00 N ATOM 741 CZ ARG A 51 2.877 -6.523 7.973 1.00 0.00 C ATOM 742 NH1 ARG A 51 2.012 -6.579 8.995 1.00 0.00 N ATOM 743 NH2 ARG A 51 3.546 -5.390 7.723 1.00 0.00 N ATOM 0 H ARG A 51 1.084 -12.074 5.538 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.935 -10.255 6.107 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.886 -10.211 5.331 1.00 0.00 H new ATOM 0 HB3 ARG A 51 1.016 -8.881 4.594 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.695 -7.817 6.596 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.264 -9.300 7.424 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.292 -9.113 8.459 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.972 -9.700 6.955 1.00 0.00 H new ATOM 0 HE ARG A 51 3.737 -7.524 6.431 1.00 0.00 H new ATOM 0 HH11 ARG A 51 1.502 -7.442 9.185 1.00 0.00 H new ATOM 0 HH12 ARG A 51 1.863 -5.759 9.583 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.204 -5.347 6.945 1.00 0.00 H new ATOM 0 HH22 ARG A 51 3.397 -4.570 8.311 1.00 0.00 H new ATOM 757 N LYS A 52 -0.371 -10.749 2.893 1.00 0.00 N ATOM 758 CA LYS A 52 -0.917 -10.558 1.560 1.00 0.00 C ATOM 759 C LYS A 52 -2.349 -11.096 1.519 1.00 0.00 C ATOM 760 O LYS A 52 -3.290 -10.346 1.264 1.00 0.00 O ATOM 761 CB LYS A 52 0.004 -11.182 0.510 1.00 0.00 C ATOM 762 CG LYS A 52 -0.749 -11.439 -0.797 1.00 0.00 C ATOM 763 CD LYS A 52 -1.156 -10.124 -1.464 1.00 0.00 C ATOM 764 CE LYS A 52 -0.440 -9.945 -2.804 1.00 0.00 C ATOM 765 NZ LYS A 52 -1.371 -9.405 -3.820 1.00 0.00 N ATOM 0 H LYS A 52 0.464 -11.333 2.932 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.967 -9.497 1.317 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.849 -10.520 0.323 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.411 -12.119 0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -0.120 -12.015 -1.476 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.637 -12.039 -0.597 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.235 -10.109 -1.619 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.917 -9.289 -0.806 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.407 -9.270 -2.683 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.040 -10.902 -3.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.937 -9.479 -4.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.257 -9.949 -3.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.574 -8.407 -3.610 1.00 0.00 H new