USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 37 LYS NZ :NH3+ -142:sc= 0.11 (180deg=-0.0776) USER MOD Set 1.2: A 39 GLN : amide:sc= 1.2 K(o=1.3,f=-7.7!) USER MOD Set 2.1: A 30 TYR OH : rot 165:sc= -3.17 USER MOD Set 2.2: A 42 ASN :FLIP amide:sc= -11.7! C(o=-16!,f=-15!) USER MOD Single : A 10 SER OG : rot -36:sc= 0.044 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.0333 USER MOD Single : A 33 HIS : no HE2:sc= -0.064 K(o=-0.064,f=-0.81) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N SER A 10 7.150 6.152 -5.793 1.00 0.00 N ATOM 98 CA SER A 10 6.859 7.566 -5.589 1.00 0.00 C ATOM 99 C SER A 10 5.410 7.766 -5.156 1.00 0.00 C ATOM 100 O SER A 10 4.635 6.812 -5.087 1.00 0.00 O ATOM 101 CB SER A 10 7.133 8.355 -6.871 1.00 0.00 C ATOM 102 OG SER A 10 6.305 7.909 -7.931 1.00 0.00 O ATOM 0 HA SER A 10 7.511 7.935 -4.797 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.960 9.416 -6.692 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.180 8.245 -7.153 1.00 0.00 H new ATOM 0 HG SER A 10 6.186 6.938 -7.867 1.00 0.00 H new ATOM 108 N GLU A 11 5.053 9.013 -4.865 1.00 0.00 N ATOM 109 CA GLU A 11 3.697 9.337 -4.436 1.00 0.00 C ATOM 110 C GLU A 11 2.672 8.494 -5.189 1.00 0.00 C ATOM 111 O GLU A 11 1.771 7.907 -4.588 1.00 0.00 O ATOM 112 CB GLU A 11 3.411 10.824 -4.657 1.00 0.00 C ATOM 113 CG GLU A 11 3.857 11.335 -6.017 1.00 0.00 C ATOM 114 CD GLU A 11 3.933 12.848 -6.076 1.00 0.00 C ATOM 115 OE1 GLU A 11 2.914 13.480 -6.425 1.00 0.00 O ATOM 116 OE2 GLU A 11 5.011 13.400 -5.774 1.00 0.00 O ATOM 0 H GLU A 11 5.682 9.814 -4.918 1.00 0.00 H new ATOM 0 HA GLU A 11 3.616 9.112 -3.373 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.341 11.000 -4.545 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.912 11.401 -3.880 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.835 10.916 -6.255 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.164 10.980 -6.780 1.00 0.00 H new ATOM 123 N LEU A 12 2.815 8.439 -6.509 1.00 0.00 N ATOM 124 CA LEU A 12 1.902 7.668 -7.346 1.00 0.00 C ATOM 125 C LEU A 12 0.478 8.206 -7.238 1.00 0.00 C ATOM 126 O LEU A 12 -0.481 7.439 -7.171 1.00 0.00 O ATOM 127 CB LEU A 12 1.933 6.193 -6.944 1.00 0.00 C ATOM 128 CG LEU A 12 3.239 5.449 -7.225 1.00 0.00 C ATOM 129 CD1 LEU A 12 3.422 4.303 -6.242 1.00 0.00 C ATOM 130 CD2 LEU A 12 3.263 4.934 -8.657 1.00 0.00 C ATOM 0 H LEU A 12 3.554 8.919 -7.022 1.00 0.00 H new ATOM 0 HA LEU A 12 2.230 7.763 -8.381 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.720 6.123 -5.877 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.125 5.678 -7.464 1.00 0.00 H new ATOM 0 HG LEU A 12 4.067 6.147 -7.097 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.357 3.785 -6.457 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.451 4.696 -5.226 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.590 3.605 -6.338 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.200 4.407 -8.839 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.427 4.252 -8.812 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.179 5.774 -9.347 1.00 0.00 H new ATOM 142 N GLU A 13 0.351 9.530 -7.223 1.00 0.00 N ATOM 143 CA GLU A 13 -0.956 10.169 -7.124 1.00 0.00 C ATOM 144 C GLU A 13 -1.627 9.834 -5.795 1.00 0.00 C ATOM 145 O GLU A 13 -2.758 9.346 -5.763 1.00 0.00 O ATOM 146 CB GLU A 13 -1.851 9.732 -8.285 1.00 0.00 C ATOM 147 CG GLU A 13 -1.743 10.627 -9.508 1.00 0.00 C ATOM 148 CD GLU A 13 -2.172 9.927 -10.783 1.00 0.00 C ATOM 149 OE1 GLU A 13 -2.074 8.684 -10.840 1.00 0.00 O ATOM 150 OE2 GLU A 13 -2.605 10.625 -11.724 1.00 0.00 O ATOM 0 H GLU A 13 1.136 10.179 -7.278 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.809 11.248 -7.174 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.592 8.712 -8.568 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.887 9.716 -7.948 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.359 11.514 -9.360 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.713 10.968 -9.614 1.00 0.00 H new ATOM 157 N LEU A 14 -0.922 10.097 -4.700 1.00 0.00 N ATOM 158 CA LEU A 14 -1.449 9.823 -3.367 1.00 0.00 C ATOM 159 C LEU A 14 -2.834 10.436 -3.192 1.00 0.00 C ATOM 160 O LEU A 14 -3.182 11.434 -3.823 1.00 0.00 O ATOM 161 CB LEU A 14 -0.498 10.368 -2.300 1.00 0.00 C ATOM 162 CG LEU A 14 0.946 9.869 -2.369 1.00 0.00 C ATOM 163 CD1 LEU A 14 1.903 10.930 -1.848 1.00 0.00 C ATOM 164 CD2 LEU A 14 1.101 8.575 -1.583 1.00 0.00 C ATOM 0 H LEU A 14 0.015 10.499 -4.709 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.534 8.742 -3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.489 11.456 -2.371 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.902 10.116 -1.319 1.00 0.00 H new ATOM 0 HG LEU A 14 1.192 9.669 -3.412 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.926 10.557 -1.905 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.811 11.832 -2.454 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.659 11.163 -0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.135 8.234 -1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.836 8.749 -0.540 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.443 7.814 -2.002 1.00 0.00 H new ATOM 176 N PRO A 15 -3.644 9.828 -2.313 1.00 0.00 N ATOM 177 CA PRO A 15 -5.003 10.299 -2.032 1.00 0.00 C ATOM 178 C PRO A 15 -5.013 11.623 -1.274 1.00 0.00 C ATOM 179 O PRO A 15 -5.012 12.694 -1.879 1.00 0.00 O ATOM 180 CB PRO A 15 -5.593 9.183 -1.166 1.00 0.00 C ATOM 181 CG PRO A 15 -4.414 8.537 -0.525 1.00 0.00 C ATOM 182 CD PRO A 15 -3.295 8.634 -1.525 1.00 0.00 C ATOM 0 HA PRO A 15 -5.565 10.491 -2.946 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.280 9.582 -0.420 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.156 8.470 -1.768 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -4.151 9.040 0.405 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.626 7.497 -0.276 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.327 8.744 -1.036 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.236 7.743 -2.150 1.00 0.00 H new ATOM 190 N ALA A 16 -5.023 11.540 0.052 1.00 0.00 N ATOM 191 CA ALA A 16 -5.030 12.731 0.892 1.00 0.00 C ATOM 192 C ALA A 16 -4.256 12.497 2.184 1.00 0.00 C ATOM 193 O ALA A 16 -4.413 11.465 2.835 1.00 0.00 O ATOM 194 CB ALA A 16 -6.460 13.151 1.199 1.00 0.00 C ATOM 0 H ALA A 16 -5.026 10.660 0.568 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.536 13.534 0.345 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.451 14.042 1.827 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -6.983 13.369 0.268 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.972 12.343 1.722 1.00 0.00 H new ATOM 200 N GLY A 17 -3.419 13.463 2.551 1.00 0.00 N ATOM 201 CA GLY A 17 -2.632 13.341 3.764 1.00 0.00 C ATOM 202 C GLY A 17 -1.355 12.553 3.551 1.00 0.00 C ATOM 203 O GLY A 17 -0.881 11.870 4.458 1.00 0.00 O ATOM 0 H GLY A 17 -3.272 14.327 2.030 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.384 14.336 4.134 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.231 12.855 4.534 1.00 0.00 H new ATOM 207 N TRP A 18 -0.799 12.646 2.349 1.00 0.00 N ATOM 208 CA TRP A 18 0.431 11.933 2.018 1.00 0.00 C ATOM 209 C TRP A 18 1.510 12.901 1.545 1.00 0.00 C ATOM 210 O TRP A 18 1.231 13.835 0.794 1.00 0.00 O ATOM 211 CB TRP A 18 0.161 10.883 0.940 1.00 0.00 C ATOM 212 CG TRP A 18 -0.694 9.748 1.417 1.00 0.00 C ATOM 213 CD1 TRP A 18 -2.044 9.617 1.257 1.00 0.00 C ATOM 214 CD2 TRP A 18 -0.258 8.587 2.132 1.00 0.00 C ATOM 215 NE1 TRP A 18 -2.474 8.444 1.830 1.00 0.00 N ATOM 216 CE2 TRP A 18 -1.397 7.794 2.372 1.00 0.00 C ATOM 217 CE3 TRP A 18 0.984 8.139 2.590 1.00 0.00 C ATOM 218 CZ2 TRP A 18 -1.328 6.580 3.052 1.00 0.00 C ATOM 219 CZ3 TRP A 18 1.050 6.935 3.264 1.00 0.00 C ATOM 220 CH2 TRP A 18 -0.100 6.166 3.489 1.00 0.00 C ATOM 0 H TRP A 18 -1.179 13.207 1.587 1.00 0.00 H new ATOM 0 HA TRP A 18 0.787 11.434 2.919 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.325 11.362 0.090 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.112 10.487 0.582 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.680 10.330 0.754 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.438 8.112 1.849 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.876 8.724 2.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -2.213 5.987 3.228 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.004 6.580 3.624 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -0.015 5.228 4.018 1.00 0.00 H new ATOM 231 N GLU A 19 2.742 12.670 1.989 1.00 0.00 N ATOM 232 CA GLU A 19 3.862 13.523 1.610 1.00 0.00 C ATOM 233 C GLU A 19 5.123 12.695 1.381 1.00 0.00 C ATOM 234 O GLU A 19 5.553 11.943 2.255 1.00 0.00 O ATOM 235 CB GLU A 19 4.118 14.576 2.690 1.00 0.00 C ATOM 236 CG GLU A 19 4.694 15.875 2.150 1.00 0.00 C ATOM 237 CD GLU A 19 5.154 16.811 3.250 1.00 0.00 C ATOM 238 OE1 GLU A 19 6.276 16.616 3.763 1.00 0.00 O ATOM 239 OE2 GLU A 19 4.394 17.738 3.598 1.00 0.00 O ATOM 0 H GLU A 19 2.989 11.900 2.611 1.00 0.00 H new ATOM 0 HA GLU A 19 3.604 14.025 0.678 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.182 14.790 3.206 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.803 14.165 3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.535 15.650 1.494 1.00 0.00 H new ATOM 0 HG3 GLU A 19 3.941 16.377 1.542 1.00 0.00 H new ATOM 246 N LYS A 20 5.711 12.839 0.198 1.00 0.00 N ATOM 247 CA LYS A 20 6.924 12.106 -0.148 1.00 0.00 C ATOM 248 C LYS A 20 8.161 12.812 0.398 1.00 0.00 C ATOM 249 O LYS A 20 8.486 13.925 -0.017 1.00 0.00 O ATOM 250 CB LYS A 20 7.038 11.957 -1.667 1.00 0.00 C ATOM 251 CG LYS A 20 8.329 11.296 -2.117 1.00 0.00 C ATOM 252 CD LYS A 20 8.409 11.205 -3.632 1.00 0.00 C ATOM 253 CE LYS A 20 9.848 11.071 -4.107 1.00 0.00 C ATOM 254 NZ LYS A 20 9.924 10.699 -5.547 1.00 0.00 N ATOM 0 H LYS A 20 5.367 13.457 -0.537 1.00 0.00 H new ATOM 0 HA LYS A 20 6.862 11.117 0.305 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.194 11.371 -2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.964 12.942 -2.127 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.180 11.863 -1.740 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.396 10.297 -1.687 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.830 10.349 -3.977 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.960 12.094 -4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.373 12.013 -3.947 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.359 10.316 -3.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.921 10.617 -5.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.446 9.788 -5.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.459 11.432 -6.120 1.00 0.00 H new ATOM 268 N ILE A 21 8.846 12.158 1.330 1.00 0.00 N ATOM 269 CA ILE A 21 10.049 12.723 1.930 1.00 0.00 C ATOM 270 C ILE A 21 11.290 11.944 1.511 1.00 0.00 C ATOM 271 O ILE A 21 11.405 10.749 1.779 1.00 0.00 O ATOM 272 CB ILE A 21 9.958 12.734 3.467 1.00 0.00 C ATOM 273 CG1 ILE A 21 9.022 13.850 3.937 1.00 0.00 C ATOM 274 CG2 ILE A 21 11.342 12.904 4.078 1.00 0.00 C ATOM 275 CD1 ILE A 21 7.566 13.442 3.970 1.00 0.00 C ATOM 0 H ILE A 21 8.589 11.237 1.686 1.00 0.00 H new ATOM 0 HA ILE A 21 10.129 13.749 1.571 1.00 0.00 H new ATOM 0 HB ILE A 21 9.550 11.779 3.799 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.324 14.171 4.934 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.135 14.710 3.277 1.00 0.00 H new ATOM 0 HG21 ILE A 21 11.262 12.910 5.165 1.00 0.00 H new ATOM 0 HG22 ILE A 21 11.981 12.078 3.766 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.775 13.846 3.741 1.00 0.00 H new ATOM 0 HD11 ILE A 21 6.961 14.281 4.312 1.00 0.00 H new ATOM 0 HD12 ILE A 21 7.247 13.149 2.970 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.439 12.601 4.652 1.00 0.00 H new ATOM 287 N GLU A 22 12.219 12.631 0.852 1.00 0.00 N ATOM 288 CA GLU A 22 13.453 12.002 0.396 1.00 0.00 C ATOM 289 C GLU A 22 14.599 12.290 1.362 1.00 0.00 C ATOM 290 O GLU A 22 14.980 13.443 1.564 1.00 0.00 O ATOM 291 CB GLU A 22 13.817 12.497 -1.005 1.00 0.00 C ATOM 292 CG GLU A 22 12.688 12.355 -2.012 1.00 0.00 C ATOM 293 CD GLU A 22 12.735 13.416 -3.095 1.00 0.00 C ATOM 294 OE1 GLU A 22 12.682 14.616 -2.751 1.00 0.00 O ATOM 295 OE2 GLU A 22 12.824 13.048 -4.284 1.00 0.00 O ATOM 0 H GLU A 22 12.140 13.622 0.623 1.00 0.00 H new ATOM 0 HA GLU A 22 13.290 10.925 0.362 1.00 0.00 H new ATOM 0 HB2 GLU A 22 14.111 13.545 -0.946 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.684 11.943 -1.363 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.739 11.368 -2.473 1.00 0.00 H new ATOM 0 HG3 GLU A 22 11.732 12.415 -1.491 1.00 0.00 H new ATOM 302 N ASP A 23 15.143 11.234 1.957 1.00 0.00 N ATOM 303 CA ASP A 23 16.246 11.372 2.901 1.00 0.00 C ATOM 304 C ASP A 23 17.470 10.596 2.425 1.00 0.00 C ATOM 305 O ASP A 23 17.362 9.528 1.822 1.00 0.00 O ATOM 306 CB ASP A 23 15.823 10.881 4.287 1.00 0.00 C ATOM 307 CG ASP A 23 15.234 11.988 5.139 1.00 0.00 C ATOM 308 OD1 ASP A 23 14.482 12.821 4.591 1.00 0.00 O ATOM 309 OD2 ASP A 23 15.527 12.023 6.352 1.00 0.00 O ATOM 0 H ASP A 23 14.838 10.273 1.802 1.00 0.00 H new ATOM 0 HA ASP A 23 16.509 12.428 2.962 1.00 0.00 H new ATOM 0 HB2 ASP A 23 15.090 10.082 4.178 1.00 0.00 H new ATOM 0 HB3 ASP A 23 16.687 10.454 4.797 1.00 0.00 H new ATOM 314 N PRO A 24 18.663 11.145 2.699 1.00 0.00 N ATOM 315 CA PRO A 24 19.930 10.522 2.307 1.00 0.00 C ATOM 316 C PRO A 24 20.222 9.253 3.100 1.00 0.00 C ATOM 317 O PRO A 24 20.829 8.313 2.587 1.00 0.00 O ATOM 318 CB PRO A 24 20.969 11.601 2.623 1.00 0.00 C ATOM 319 CG PRO A 24 20.343 12.428 3.693 1.00 0.00 C ATOM 320 CD PRO A 24 18.865 12.417 3.414 1.00 0.00 C ATOM 0 HA PRO A 24 19.924 10.209 1.263 1.00 0.00 H new ATOM 0 HB2 PRO A 24 21.907 11.160 2.961 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.198 12.201 1.742 1.00 0.00 H new ATOM 0 HG2 PRO A 24 20.557 12.017 4.679 1.00 0.00 H new ATOM 0 HG3 PRO A 24 20.735 13.445 3.680 1.00 0.00 H new ATOM 0 HD2 PRO A 24 18.282 12.458 4.334 1.00 0.00 H new ATOM 0 HD3 PRO A 24 18.564 13.271 2.808 1.00 0.00 H new ATOM 328 N VAL A 25 19.786 9.232 4.356 1.00 0.00 N ATOM 329 CA VAL A 25 19.999 8.078 5.220 1.00 0.00 C ATOM 330 C VAL A 25 18.723 7.257 5.366 1.00 0.00 C ATOM 331 O VAL A 25 18.746 6.030 5.269 1.00 0.00 O ATOM 332 CB VAL A 25 20.484 8.505 6.618 1.00 0.00 C ATOM 333 CG1 VAL A 25 20.803 7.285 7.469 1.00 0.00 C ATOM 334 CG2 VAL A 25 21.696 9.418 6.505 1.00 0.00 C ATOM 0 H VAL A 25 19.283 10.002 4.797 1.00 0.00 H new ATOM 0 HA VAL A 25 20.768 7.467 4.747 1.00 0.00 H new ATOM 0 HB VAL A 25 19.684 9.060 7.107 1.00 0.00 H new ATOM 0 HG11 VAL A 25 21.144 7.607 8.453 1.00 0.00 H new ATOM 0 HG12 VAL A 25 19.908 6.673 7.578 1.00 0.00 H new ATOM 0 HG13 VAL A 25 21.586 6.700 6.987 1.00 0.00 H new ATOM 0 HG21 VAL A 25 22.026 9.710 7.502 1.00 0.00 H new ATOM 0 HG22 VAL A 25 22.503 8.890 5.996 1.00 0.00 H new ATOM 0 HG23 VAL A 25 21.429 10.308 5.936 1.00 0.00 H new ATOM 344 N TYR A 26 17.609 7.943 5.600 1.00 0.00 N ATOM 345 CA TYR A 26 16.322 7.277 5.762 1.00 0.00 C ATOM 346 C TYR A 26 15.755 6.852 4.411 1.00 0.00 C ATOM 347 O TYR A 26 15.043 5.854 4.310 1.00 0.00 O ATOM 348 CB TYR A 26 15.333 8.201 6.475 1.00 0.00 C ATOM 349 CG TYR A 26 15.782 8.619 7.856 1.00 0.00 C ATOM 350 CD1 TYR A 26 16.774 9.577 8.025 1.00 0.00 C ATOM 351 CD2 TYR A 26 15.215 8.056 8.993 1.00 0.00 C ATOM 352 CE1 TYR A 26 17.189 9.962 9.286 1.00 0.00 C ATOM 353 CE2 TYR A 26 15.622 8.436 10.257 1.00 0.00 C ATOM 354 CZ TYR A 26 16.609 9.388 10.399 1.00 0.00 C ATOM 355 OH TYR A 26 17.018 9.769 11.656 1.00 0.00 O ATOM 0 H TYR A 26 17.572 8.959 5.682 1.00 0.00 H new ATOM 0 HA TYR A 26 16.477 6.384 6.368 1.00 0.00 H new ATOM 0 HB2 TYR A 26 15.179 9.092 5.867 1.00 0.00 H new ATOM 0 HB3 TYR A 26 14.369 7.697 6.552 1.00 0.00 H new ATOM 0 HD1 TYR A 26 17.229 10.029 7.156 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.443 7.308 8.886 1.00 0.00 H new ATOM 0 HE1 TYR A 26 17.962 10.707 9.400 1.00 0.00 H new ATOM 0 HE2 TYR A 26 15.169 7.989 11.130 1.00 0.00 H new ATOM 0 HH TYR A 26 16.510 9.271 12.330 1.00 0.00 H new ATOM 365 N GLY A 27 16.077 7.619 3.373 1.00 0.00 N ATOM 366 CA GLY A 27 15.593 7.307 2.041 1.00 0.00 C ATOM 367 C GLY A 27 14.277 7.990 1.728 1.00 0.00 C ATOM 368 O GLY A 27 13.878 8.930 2.417 1.00 0.00 O ATOM 0 H GLY A 27 16.664 8.451 3.431 1.00 0.00 H new ATOM 0 HA2 GLY A 27 16.339 7.609 1.306 1.00 0.00 H new ATOM 0 HA3 GLY A 27 15.471 6.228 1.946 1.00 0.00 H new ATOM 372 N ILE A 28 13.601 7.520 0.685 1.00 0.00 N ATOM 373 CA ILE A 28 12.323 8.093 0.282 1.00 0.00 C ATOM 374 C ILE A 28 11.159 7.358 0.939 1.00 0.00 C ATOM 375 O ILE A 28 10.941 6.172 0.691 1.00 0.00 O ATOM 376 CB ILE A 28 12.144 8.050 -1.247 1.00 0.00 C ATOM 377 CG1 ILE A 28 13.289 8.794 -1.937 1.00 0.00 C ATOM 378 CG2 ILE A 28 10.802 8.650 -1.640 1.00 0.00 C ATOM 379 CD1 ILE A 28 13.076 8.987 -3.422 1.00 0.00 C ATOM 0 H ILE A 28 13.917 6.744 0.104 1.00 0.00 H new ATOM 0 HA ILE A 28 12.326 9.132 0.611 1.00 0.00 H new ATOM 0 HB ILE A 28 12.164 7.010 -1.572 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.414 9.769 -1.466 1.00 0.00 H new ATOM 0 HG13 ILE A 28 14.216 8.243 -1.780 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.690 8.613 -2.724 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.998 8.081 -1.172 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.755 9.687 -1.306 1.00 0.00 H new ATOM 0 HD11 ILE A 28 13.927 9.521 -3.845 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.981 8.015 -3.905 1.00 0.00 H new ATOM 0 HD13 ILE A 28 12.166 9.564 -3.587 1.00 0.00 H new ATOM 391 N TYR A 29 10.415 8.071 1.777 1.00 0.00 N ATOM 392 CA TYR A 29 9.273 7.487 2.471 1.00 0.00 C ATOM 393 C TYR A 29 8.111 8.473 2.534 1.00 0.00 C ATOM 394 O TYR A 29 8.313 9.687 2.568 1.00 0.00 O ATOM 395 CB TYR A 29 9.672 7.061 3.885 1.00 0.00 C ATOM 396 CG TYR A 29 10.156 8.205 4.748 1.00 0.00 C ATOM 397 CD1 TYR A 29 9.263 8.968 5.490 1.00 0.00 C ATOM 398 CD2 TYR A 29 11.507 8.522 4.821 1.00 0.00 C ATOM 399 CE1 TYR A 29 9.700 10.014 6.278 1.00 0.00 C ATOM 400 CE2 TYR A 29 11.954 9.566 5.608 1.00 0.00 C ATOM 401 CZ TYR A 29 11.047 10.309 6.334 1.00 0.00 C ATOM 402 OH TYR A 29 11.487 11.350 7.120 1.00 0.00 O ATOM 0 H TYR A 29 10.582 9.054 1.992 1.00 0.00 H new ATOM 0 HA TYR A 29 8.951 6.609 1.911 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.817 6.589 4.368 1.00 0.00 H new ATOM 0 HB3 TYR A 29 10.457 6.308 3.821 1.00 0.00 H new ATOM 0 HD1 TYR A 29 8.208 8.739 5.450 1.00 0.00 H new ATOM 0 HD2 TYR A 29 12.220 7.943 4.253 1.00 0.00 H new ATOM 0 HE1 TYR A 29 8.992 10.598 6.847 1.00 0.00 H new ATOM 0 HE2 TYR A 29 13.008 9.799 5.654 1.00 0.00 H new ATOM 0 HH TYR A 29 12.462 11.424 7.049 1.00 0.00 H new ATOM 412 N TYR A 30 6.893 7.942 2.548 1.00 0.00 N ATOM 413 CA TYR A 30 5.697 8.773 2.604 1.00 0.00 C ATOM 414 C TYR A 30 5.168 8.870 4.032 1.00 0.00 C ATOM 415 O TYR A 30 5.000 7.859 4.715 1.00 0.00 O ATOM 416 CB TYR A 30 4.614 8.208 1.684 1.00 0.00 C ATOM 417 CG TYR A 30 5.149 7.675 0.375 1.00 0.00 C ATOM 418 CD1 TYR A 30 5.591 8.537 -0.621 1.00 0.00 C ATOM 419 CD2 TYR A 30 5.214 6.308 0.134 1.00 0.00 C ATOM 420 CE1 TYR A 30 6.080 8.054 -1.819 1.00 0.00 C ATOM 421 CE2 TYR A 30 5.703 5.816 -1.061 1.00 0.00 C ATOM 422 CZ TYR A 30 6.134 6.693 -2.034 1.00 0.00 C ATOM 423 OH TYR A 30 6.622 6.208 -3.226 1.00 0.00 O ATOM 0 H TYR A 30 6.709 6.939 2.521 1.00 0.00 H new ATOM 0 HA TYR A 30 5.965 9.774 2.266 1.00 0.00 H new ATOM 0 HB2 TYR A 30 4.088 7.408 2.205 1.00 0.00 H new ATOM 0 HB3 TYR A 30 3.882 8.988 1.477 1.00 0.00 H new ATOM 0 HD1 TYR A 30 5.552 9.604 -0.456 1.00 0.00 H new ATOM 0 HD2 TYR A 30 4.877 5.618 0.894 1.00 0.00 H new ATOM 0 HE1 TYR A 30 6.418 8.738 -2.583 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.747 4.751 -1.232 1.00 0.00 H new ATOM 0 HH TYR A 30 6.818 5.252 -3.135 1.00 0.00 H new ATOM 433 N VAL A 31 4.905 10.095 4.477 1.00 0.00 N ATOM 434 CA VAL A 31 4.393 10.326 5.823 1.00 0.00 C ATOM 435 C VAL A 31 2.901 10.637 5.797 1.00 0.00 C ATOM 436 O VAL A 31 2.410 11.297 4.881 1.00 0.00 O ATOM 437 CB VAL A 31 5.136 11.485 6.514 1.00 0.00 C ATOM 438 CG1 VAL A 31 4.611 12.825 6.022 1.00 0.00 C ATOM 439 CG2 VAL A 31 5.004 11.375 8.026 1.00 0.00 C ATOM 0 H VAL A 31 5.038 10.942 3.925 1.00 0.00 H new ATOM 0 HA VAL A 31 4.560 9.409 6.388 1.00 0.00 H new ATOM 0 HB VAL A 31 6.193 11.420 6.258 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.148 13.632 6.521 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.761 12.901 4.945 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.547 12.904 6.247 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.535 12.202 8.499 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.951 11.414 8.303 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.432 10.430 8.361 1.00 0.00 H new ATOM 449 N ASP A 32 2.185 10.156 6.807 1.00 0.00 N ATOM 450 CA ASP A 32 0.748 10.383 6.902 1.00 0.00 C ATOM 451 C ASP A 32 0.440 11.524 7.867 1.00 0.00 C ATOM 452 O ASP A 32 0.790 11.464 9.046 1.00 0.00 O ATOM 453 CB ASP A 32 0.037 9.108 7.357 1.00 0.00 C ATOM 454 CG ASP A 32 0.280 7.943 6.417 1.00 0.00 C ATOM 455 OD1 ASP A 32 1.404 7.399 6.426 1.00 0.00 O ATOM 456 OD2 ASP A 32 -0.653 7.576 5.673 1.00 0.00 O ATOM 0 H ASP A 32 2.576 9.606 7.572 1.00 0.00 H new ATOM 0 HA ASP A 32 0.383 10.659 5.913 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.379 8.842 8.357 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.034 9.298 7.427 1.00 0.00 H new ATOM 461 N HIS A 33 -0.215 12.562 7.359 1.00 0.00 N ATOM 462 CA HIS A 33 -0.570 13.717 8.176 1.00 0.00 C ATOM 463 C HIS A 33 -1.924 13.512 8.849 1.00 0.00 C ATOM 464 O HIS A 33 -2.527 14.461 9.352 1.00 0.00 O ATOM 465 CB HIS A 33 -0.598 14.984 7.321 1.00 0.00 C ATOM 466 CG HIS A 33 0.732 15.339 6.731 1.00 0.00 C ATOM 467 ND1 HIS A 33 1.907 15.309 7.451 1.00 0.00 N ATOM 468 CD2 HIS A 33 1.069 15.730 5.479 1.00 0.00 C ATOM 469 CE1 HIS A 33 2.910 15.669 6.669 1.00 0.00 C ATOM 470 NE2 HIS A 33 2.428 15.929 5.467 1.00 0.00 N ATOM 0 H HIS A 33 -0.511 12.628 6.385 1.00 0.00 H new ATOM 0 HA HIS A 33 0.187 13.828 8.952 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.320 14.852 6.515 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -0.949 15.816 7.931 1.00 0.00 H new ATOM 0 HD1 HIS A 33 1.990 15.049 8.434 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.395 15.861 4.645 1.00 0.00 H new ATOM 0 HE1 HIS A 33 3.947 15.739 6.963 1.00 0.00 H new ATOM 478 N ILE A 34 -2.395 12.270 8.852 1.00 0.00 N ATOM 479 CA ILE A 34 -3.677 11.942 9.463 1.00 0.00 C ATOM 480 C ILE A 34 -3.522 10.848 10.514 1.00 0.00 C ATOM 481 O ILE A 34 -4.083 10.938 11.605 1.00 0.00 O ATOM 482 CB ILE A 34 -4.702 11.483 8.408 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.762 12.485 7.254 1.00 0.00 C ATOM 484 CG2 ILE A 34 -6.074 11.314 9.042 1.00 0.00 C ATOM 485 CD1 ILE A 34 -5.272 13.849 7.664 1.00 0.00 C ATOM 0 H ILE A 34 -1.909 11.475 8.438 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.041 12.852 9.940 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.386 10.519 8.010 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.766 12.592 6.825 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.406 12.086 6.470 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.787 10.990 8.284 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.020 10.566 9.833 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.400 12.265 9.463 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.288 14.508 6.796 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.281 13.755 8.066 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.616 14.269 8.426 1.00 0.00 H new ATOM 497 N ASN A 35 -2.754 9.817 10.177 1.00 0.00 N ATOM 498 CA ASN A 35 -2.524 8.705 11.093 1.00 0.00 C ATOM 499 C ASN A 35 -1.183 8.857 11.805 1.00 0.00 C ATOM 500 O ASN A 35 -0.737 7.951 12.509 1.00 0.00 O ATOM 501 CB ASN A 35 -2.564 7.376 10.336 1.00 0.00 C ATOM 502 CG ASN A 35 -3.964 6.797 10.260 1.00 0.00 C ATOM 503 OD1 ASN A 35 -4.284 5.827 10.947 1.00 0.00 O ATOM 504 ND2 ASN A 35 -4.805 7.390 9.421 1.00 0.00 N ATOM 0 H ASN A 35 -2.281 9.728 9.278 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.317 8.713 11.841 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.179 7.524 9.327 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.904 6.661 10.827 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.760 7.044 9.326 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.496 8.192 8.871 1.00 0.00 H new ATOM 511 N ARG A 36 -0.546 10.008 11.617 1.00 0.00 N ATOM 512 CA ARG A 36 0.744 10.278 12.240 1.00 0.00 C ATOM 513 C ARG A 36 1.642 9.045 12.188 1.00 0.00 C ATOM 514 O ARG A 36 2.179 8.611 13.208 1.00 0.00 O ATOM 515 CB ARG A 36 0.550 10.720 13.692 1.00 0.00 C ATOM 516 CG ARG A 36 -0.506 11.799 13.864 1.00 0.00 C ATOM 517 CD ARG A 36 -0.111 13.084 13.154 1.00 0.00 C ATOM 518 NE ARG A 36 1.177 13.592 13.618 1.00 0.00 N ATOM 519 CZ ARG A 36 1.343 14.234 14.769 1.00 0.00 C ATOM 520 NH1 ARG A 36 0.307 14.445 15.569 1.00 0.00 N ATOM 521 NH2 ARG A 36 2.547 14.665 15.122 1.00 0.00 N ATOM 0 H ARG A 36 -0.902 10.769 11.038 1.00 0.00 H new ATOM 0 HA ARG A 36 1.227 11.081 11.684 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.273 9.854 14.293 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.500 11.087 14.081 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.458 11.443 13.471 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.654 11.999 14.925 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.064 12.905 12.080 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.879 13.840 13.318 1.00 0.00 H new ATOM 0 HE ARG A 36 1.994 13.446 13.026 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.620 14.114 15.301 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.437 14.938 16.452 1.00 0.00 H new ATOM 0 HH21 ARG A 36 3.346 14.504 14.509 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.673 15.158 16.006 1.00 0.00 H new ATOM 535 N LYS A 37 1.801 8.485 10.994 1.00 0.00 N ATOM 536 CA LYS A 37 2.634 7.303 10.807 1.00 0.00 C ATOM 537 C LYS A 37 3.340 7.343 9.456 1.00 0.00 C ATOM 538 O LYS A 37 3.017 8.166 8.599 1.00 0.00 O ATOM 539 CB LYS A 37 1.785 6.034 10.913 1.00 0.00 C ATOM 540 CG LYS A 37 0.805 5.860 9.766 1.00 0.00 C ATOM 541 CD LYS A 37 0.240 4.450 9.724 1.00 0.00 C ATOM 542 CE LYS A 37 -0.733 4.274 8.569 1.00 0.00 C ATOM 543 NZ LYS A 37 -0.044 4.324 7.250 1.00 0.00 N ATOM 0 H LYS A 37 1.363 8.831 10.140 1.00 0.00 H new ATOM 0 HA LYS A 37 3.390 7.294 11.592 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.445 5.167 10.950 1.00 0.00 H new ATOM 0 HB3 LYS A 37 1.232 6.054 11.852 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.010 6.576 9.871 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.305 6.081 8.823 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.055 3.733 9.627 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.266 4.232 10.664 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.250 3.320 8.672 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.492 5.055 8.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.643 4.826 6.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.862 4.825 7.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.131 3.356 6.913 1.00 0.00 H new ATOM 557 N THR A 38 4.306 6.448 9.271 1.00 0.00 N ATOM 558 CA THR A 38 5.058 6.381 8.025 1.00 0.00 C ATOM 559 C THR A 38 5.359 4.937 7.641 1.00 0.00 C ATOM 560 O THR A 38 5.496 4.072 8.506 1.00 0.00 O ATOM 561 CB THR A 38 6.382 7.161 8.125 1.00 0.00 C ATOM 562 OG1 THR A 38 7.059 6.824 9.341 1.00 0.00 O ATOM 563 CG2 THR A 38 6.132 8.661 8.077 1.00 0.00 C ATOM 0 H THR A 38 4.586 5.759 9.969 1.00 0.00 H new ATOM 0 HA THR A 38 4.435 6.836 7.255 1.00 0.00 H new ATOM 0 HB THR A 38 7.005 6.885 7.274 1.00 0.00 H new ATOM 0 HG1 THR A 38 7.901 7.323 9.396 1.00 0.00 H new ATOM 0 HG21 THR A 38 7.082 9.191 8.149 1.00 0.00 H new ATOM 0 HG22 THR A 38 5.644 8.919 7.137 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.491 8.950 8.910 1.00 0.00 H new ATOM 571 N GLN A 39 5.463 4.684 6.341 1.00 0.00 N ATOM 572 CA GLN A 39 5.749 3.343 5.844 1.00 0.00 C ATOM 573 C GLN A 39 6.544 3.402 4.544 1.00 0.00 C ATOM 574 O GLN A 39 6.823 4.483 4.024 1.00 0.00 O ATOM 575 CB GLN A 39 4.448 2.569 5.626 1.00 0.00 C ATOM 576 CG GLN A 39 3.507 3.229 4.631 1.00 0.00 C ATOM 577 CD GLN A 39 2.147 2.561 4.583 1.00 0.00 C ATOM 578 OE1 GLN A 39 1.281 2.830 5.416 1.00 0.00 O ATOM 579 NE2 GLN A 39 1.951 1.685 3.604 1.00 0.00 N ATOM 0 H GLN A 39 5.354 5.389 5.613 1.00 0.00 H new ATOM 0 HA GLN A 39 6.350 2.826 6.592 1.00 0.00 H new ATOM 0 HB2 GLN A 39 4.687 1.565 5.276 1.00 0.00 H new ATOM 0 HB3 GLN A 39 3.935 2.460 6.582 1.00 0.00 H new ATOM 0 HG2 GLN A 39 3.383 4.279 4.896 1.00 0.00 H new ATOM 0 HG3 GLN A 39 3.956 3.202 3.638 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.697 1.492 2.935 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.055 1.205 3.521 1.00 0.00 H new ATOM 588 N TYR A 40 6.905 2.234 4.024 1.00 0.00 N ATOM 589 CA TYR A 40 7.670 2.153 2.785 1.00 0.00 C ATOM 590 C TYR A 40 6.755 1.877 1.596 1.00 0.00 C ATOM 591 O TYR A 40 6.763 2.612 0.610 1.00 0.00 O ATOM 592 CB TYR A 40 8.734 1.060 2.889 1.00 0.00 C ATOM 593 CG TYR A 40 10.049 1.545 3.458 1.00 0.00 C ATOM 594 CD1 TYR A 40 10.622 2.732 3.019 1.00 0.00 C ATOM 595 CD2 TYR A 40 10.717 0.817 4.435 1.00 0.00 C ATOM 596 CE1 TYR A 40 11.823 3.179 3.535 1.00 0.00 C ATOM 597 CE2 TYR A 40 11.918 1.257 4.957 1.00 0.00 C ATOM 598 CZ TYR A 40 12.467 2.439 4.504 1.00 0.00 C ATOM 599 OH TYR A 40 13.662 2.881 5.021 1.00 0.00 O ATOM 0 H TYR A 40 6.680 1.331 4.441 1.00 0.00 H new ATOM 0 HA TYR A 40 8.160 3.114 2.627 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.353 0.253 3.514 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.909 0.640 1.898 1.00 0.00 H new ATOM 0 HD1 TYR A 40 10.120 3.315 2.261 1.00 0.00 H new ATOM 0 HD2 TYR A 40 10.290 -0.108 4.792 1.00 0.00 H new ATOM 0 HE1 TYR A 40 12.255 4.103 3.181 1.00 0.00 H new ATOM 0 HE2 TYR A 40 12.425 0.679 5.716 1.00 0.00 H new ATOM 0 HH TYR A 40 13.983 2.245 5.694 1.00 0.00 H new ATOM 609 N GLU A 41 5.967 0.811 1.700 1.00 0.00 N ATOM 610 CA GLU A 41 5.046 0.437 0.633 1.00 0.00 C ATOM 611 C GLU A 41 4.053 1.561 0.352 1.00 0.00 C ATOM 612 O GLU A 41 3.262 1.935 1.217 1.00 0.00 O ATOM 613 CB GLU A 41 4.293 -0.842 1.005 1.00 0.00 C ATOM 614 CG GLU A 41 3.465 -1.414 -0.133 1.00 0.00 C ATOM 615 CD GLU A 41 3.113 -2.874 0.078 1.00 0.00 C ATOM 616 OE1 GLU A 41 3.873 -3.571 0.783 1.00 0.00 O ATOM 617 OE2 GLU A 41 2.079 -3.319 -0.462 1.00 0.00 O ATOM 0 H GLU A 41 5.948 0.192 2.511 1.00 0.00 H new ATOM 0 HA GLU A 41 5.630 0.258 -0.270 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.011 -1.593 1.334 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.638 -0.635 1.851 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.548 -0.834 -0.237 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.016 -1.308 -1.067 1.00 0.00 H new ATOM 624 N ASN A 42 4.103 2.096 -0.863 1.00 0.00 N ATOM 625 CA ASN A 42 3.209 3.178 -1.259 1.00 0.00 C ATOM 626 C ASN A 42 1.756 2.821 -0.961 1.00 0.00 C ATOM 627 O ASN A 42 1.319 1.685 -1.150 1.00 0.00 O ATOM 628 CB ASN A 42 3.375 3.486 -2.749 1.00 0.00 C ATOM 629 CG ASN A 42 2.986 4.911 -3.092 1.00 0.00 C ATOM 630 OD1 ASN A 42 1.716 5.115 -3.420 1.00 0.00 O flip ATOM 631 ND2 ASN A 42 3.819 5.818 -3.061 1.00 0.00 N flip ATOM 0 H ASN A 42 4.753 1.798 -1.591 1.00 0.00 H new ATOM 0 HA ASN A 42 3.473 4.063 -0.680 1.00 0.00 H new ATOM 0 HB2 ASN A 42 4.412 3.316 -3.039 1.00 0.00 H new ATOM 0 HB3 ASN A 42 2.764 2.796 -3.330 1.00 0.00 H new ATOM 0 HD21 ASN A 42 4.785 5.615 -2.803 1.00 0.00 H new ATOM 0 HD22 ASN A 42 3.543 6.772 -3.293 1.00 0.00 H new ATOM 638 N PRO A 43 0.988 3.812 -0.485 1.00 0.00 N ATOM 639 CA PRO A 43 -0.427 3.627 -0.152 1.00 0.00 C ATOM 640 C PRO A 43 -1.292 3.420 -1.391 1.00 0.00 C ATOM 641 O PRO A 43 -2.144 2.533 -1.424 1.00 0.00 O ATOM 642 CB PRO A 43 -0.801 4.935 0.549 1.00 0.00 C ATOM 643 CG PRO A 43 0.163 5.939 0.017 1.00 0.00 C ATOM 644 CD PRO A 43 1.443 5.190 -0.235 1.00 0.00 C ATOM 0 HA PRO A 43 -0.589 2.739 0.459 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -1.830 5.220 0.332 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.718 4.842 1.632 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -0.212 6.392 -0.901 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.318 6.748 0.731 1.00 0.00 H new ATOM 0 HD2 PRO A 43 1.984 5.596 -1.090 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.115 5.242 0.622 1.00 0.00 H new ATOM 652 N VAL A 44 -1.067 4.246 -2.408 1.00 0.00 N ATOM 653 CA VAL A 44 -1.825 4.153 -3.650 1.00 0.00 C ATOM 654 C VAL A 44 -1.781 2.738 -4.216 1.00 0.00 C ATOM 655 O VAL A 44 -2.797 2.204 -4.663 1.00 0.00 O ATOM 656 CB VAL A 44 -1.289 5.134 -4.710 1.00 0.00 C ATOM 657 CG1 VAL A 44 -1.959 4.888 -6.053 1.00 0.00 C ATOM 658 CG2 VAL A 44 -1.496 6.571 -4.257 1.00 0.00 C ATOM 0 H VAL A 44 -0.366 4.987 -2.396 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.856 4.415 -3.411 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.219 4.965 -4.829 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -1.568 5.590 -6.789 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.755 3.868 -6.380 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -3.035 5.029 -5.954 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -1.112 7.251 -5.017 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.560 6.756 -4.109 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -0.965 6.737 -3.320 1.00 0.00 H new ATOM 668 N LEU A 45 -0.598 2.134 -4.193 1.00 0.00 N ATOM 669 CA LEU A 45 -0.421 0.778 -4.703 1.00 0.00 C ATOM 670 C LEU A 45 -1.278 -0.213 -3.923 1.00 0.00 C ATOM 671 O LEU A 45 -2.159 -0.863 -4.485 1.00 0.00 O ATOM 672 CB LEU A 45 1.052 0.371 -4.623 1.00 0.00 C ATOM 673 CG LEU A 45 2.037 1.262 -5.381 1.00 0.00 C ATOM 674 CD1 LEU A 45 3.469 0.847 -5.083 1.00 0.00 C ATOM 675 CD2 LEU A 45 1.764 1.206 -6.877 1.00 0.00 C ATOM 0 H LEU A 45 0.253 2.561 -3.827 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.740 0.763 -5.745 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.346 0.350 -3.574 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.148 -0.647 -5.002 1.00 0.00 H new ATOM 0 HG LEU A 45 1.901 2.290 -5.045 1.00 0.00 H new ATOM 0 HD11 LEU A 45 4.156 1.492 -5.631 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.659 0.939 -4.014 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.619 -0.188 -5.391 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.474 1.846 -7.401 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.872 0.180 -7.228 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.750 1.552 -7.075 1.00 0.00 H new ATOM 687 N GLU A 46 -1.014 -0.323 -2.625 1.00 0.00 N ATOM 688 CA GLU A 46 -1.762 -1.235 -1.768 1.00 0.00 C ATOM 689 C GLU A 46 -3.251 -1.196 -2.101 1.00 0.00 C ATOM 690 O GLU A 46 -3.838 -2.205 -2.491 1.00 0.00 O ATOM 691 CB GLU A 46 -1.548 -0.878 -0.295 1.00 0.00 C ATOM 692 CG GLU A 46 -2.466 -1.632 0.653 1.00 0.00 C ATOM 693 CD GLU A 46 -1.906 -2.983 1.055 1.00 0.00 C ATOM 694 OE1 GLU A 46 -1.129 -3.036 2.031 1.00 0.00 O ATOM 695 OE2 GLU A 46 -2.245 -3.987 0.393 1.00 0.00 O ATOM 0 H GLU A 46 -0.288 0.208 -2.144 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.393 -2.245 -1.947 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.512 -1.085 -0.026 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -1.703 0.193 -0.163 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.632 -1.031 1.547 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.437 -1.772 0.178 1.00 0.00 H new ATOM 702 N ALA A 47 -3.856 -0.023 -1.943 1.00 0.00 N ATOM 703 CA ALA A 47 -5.275 0.150 -2.228 1.00 0.00 C ATOM 704 C ALA A 47 -5.631 -0.409 -3.601 1.00 0.00 C ATOM 705 O ALA A 47 -6.424 -1.344 -3.717 1.00 0.00 O ATOM 706 CB ALA A 47 -5.656 1.620 -2.139 1.00 0.00 C ATOM 0 H ALA A 47 -3.385 0.822 -1.619 1.00 0.00 H new ATOM 0 HA ALA A 47 -5.841 -0.406 -1.481 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.718 1.734 -2.354 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.447 1.990 -1.135 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.076 2.191 -2.864 1.00 0.00 H new ATOM 712 N LYS A 48 -5.041 0.170 -4.641 1.00 0.00 N ATOM 713 CA LYS A 48 -5.295 -0.270 -6.008 1.00 0.00 C ATOM 714 C LYS A 48 -4.930 -1.740 -6.183 1.00 0.00 C ATOM 715 O LYS A 48 -5.292 -2.365 -7.180 1.00 0.00 O ATOM 716 CB LYS A 48 -4.499 0.586 -6.997 1.00 0.00 C ATOM 717 CG LYS A 48 -3.118 0.033 -7.305 1.00 0.00 C ATOM 718 CD LYS A 48 -2.456 0.790 -8.444 1.00 0.00 C ATOM 719 CE LYS A 48 -1.998 2.172 -8.004 1.00 0.00 C ATOM 720 NZ LYS A 48 -1.237 2.871 -9.076 1.00 0.00 N ATOM 0 H LYS A 48 -4.383 0.946 -4.563 1.00 0.00 H new ATOM 0 HA LYS A 48 -6.360 -0.152 -6.210 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.063 0.672 -7.926 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -4.396 1.593 -6.593 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.493 0.095 -6.414 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.197 -1.022 -7.566 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -1.601 0.222 -8.811 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.156 0.885 -9.274 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.865 2.770 -7.725 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.374 2.082 -7.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.942 3.809 -8.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.396 2.313 -9.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.841 2.980 -9.916 1.00 0.00 H new ATOM 734 N ARG A 49 -4.212 -2.287 -5.208 1.00 0.00 N ATOM 735 CA ARG A 49 -3.799 -3.685 -5.255 1.00 0.00 C ATOM 736 C ARG A 49 -4.833 -4.581 -4.580 1.00 0.00 C ATOM 737 O ARG A 49 -5.076 -5.706 -5.017 1.00 0.00 O ATOM 738 CB ARG A 49 -2.438 -3.859 -4.577 1.00 0.00 C ATOM 739 CG ARG A 49 -1.852 -5.253 -4.738 1.00 0.00 C ATOM 740 CD ARG A 49 -0.340 -5.242 -4.582 1.00 0.00 C ATOM 741 NE ARG A 49 0.340 -4.997 -5.852 1.00 0.00 N ATOM 742 CZ ARG A 49 1.661 -4.968 -5.985 1.00 0.00 C ATOM 743 NH1 ARG A 49 2.441 -5.169 -4.932 1.00 0.00 N ATOM 744 NH2 ARG A 49 2.205 -4.739 -7.173 1.00 0.00 N ATOM 0 H ARG A 49 -3.904 -1.784 -4.376 1.00 0.00 H new ATOM 0 HA ARG A 49 -3.717 -3.979 -6.302 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -1.740 -3.131 -4.990 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -2.539 -3.637 -3.515 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -2.291 -5.921 -3.997 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.115 -5.649 -5.719 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -0.055 -4.473 -3.864 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -0.011 -6.197 -4.173 1.00 0.00 H new ATOM 0 HE ARG A 49 -0.231 -4.840 -6.682 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.027 -5.346 -4.017 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.455 -5.146 -5.037 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.608 -4.585 -7.986 1.00 0.00 H new ATOM 0 HH22 ARG A 49 3.220 -4.717 -7.274 1.00 0.00 H new ATOM 758 N LYS A 50 -5.440 -4.074 -3.512 1.00 0.00 N ATOM 759 CA LYS A 50 -6.450 -4.827 -2.776 1.00 0.00 C ATOM 760 C LYS A 50 -7.846 -4.536 -3.316 1.00 0.00 C ATOM 761 O LYS A 50 -8.806 -5.235 -2.993 1.00 0.00 O ATOM 762 CB LYS A 50 -6.385 -4.484 -1.286 1.00 0.00 C ATOM 763 CG LYS A 50 -6.565 -3.004 -0.994 1.00 0.00 C ATOM 764 CD LYS A 50 -6.743 -2.746 0.492 1.00 0.00 C ATOM 765 CE LYS A 50 -5.813 -3.615 1.324 1.00 0.00 C ATOM 766 NZ LYS A 50 -5.642 -3.082 2.704 1.00 0.00 N ATOM 0 H LYS A 50 -5.250 -3.145 -3.137 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.244 -5.889 -2.907 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -7.156 -5.046 -0.758 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.424 -4.810 -0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.698 -2.452 -1.359 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -7.433 -2.628 -1.536 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -6.549 -1.695 0.706 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -7.777 -2.943 0.775 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -6.210 -4.629 1.373 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -4.840 -3.677 0.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -5.001 -3.702 3.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -5.239 -2.124 2.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -6.566 -3.046 3.179 1.00 0.00 H new