USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 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 26 ASN : amide:sc= 0.607 K(o=2.5,f=-7.3!) USER MOD Set 1.2: A 29 THR OG1 : rot -54:sc= 1.02 USER MOD Set 1.3: A 31 THR OG1 : rot 20:sc= 0.867 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -63:sc= 0.249 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0797 USER MOD Single : A 22 LYS NZ :NH3+ -117:sc= 0 (180deg=-0.191) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 35:sc= 0.749 USER MOD Single : A 33 SER OG : rot 180:sc= -0.041 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.073) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 5.295 -0.280 -9.994 1.00 0.00 N ATOM 86 CA PRO A 9 6.645 -0.456 -10.537 1.00 0.00 C ATOM 87 C PRO A 9 7.727 -0.197 -9.495 1.00 0.00 C ATOM 88 O PRO A 9 7.616 0.726 -8.687 1.00 0.00 O ATOM 89 CB PRO A 9 6.718 0.588 -11.654 1.00 0.00 C ATOM 90 CG PRO A 9 5.733 1.634 -11.259 1.00 0.00 C ATOM 91 CD PRO A 9 4.626 0.912 -10.543 1.00 0.00 C ATOM 0 HA PRO A 9 6.817 -1.477 -10.878 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.722 1.003 -11.743 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.466 0.152 -12.621 1.00 0.00 H new ATOM 0 HG2 PRO A 9 6.195 2.380 -10.612 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.353 2.162 -12.134 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.189 1.526 -9.755 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.817 0.642 -11.222 1.00 0.00 H new ATOM 99 N TYR A 10 8.773 -1.015 -9.518 1.00 0.00 N ATOM 100 CA TYR A 10 9.875 -0.875 -8.573 1.00 0.00 C ATOM 101 C TYR A 10 10.173 0.595 -8.299 1.00 0.00 C ATOM 102 O TYR A 10 10.333 1.392 -9.223 1.00 0.00 O ATOM 103 CB TYR A 10 11.127 -1.569 -9.112 1.00 0.00 C ATOM 104 CG TYR A 10 12.339 -1.407 -8.222 1.00 0.00 C ATOM 105 CD1 TYR A 10 12.380 -1.984 -6.959 1.00 0.00 C ATOM 106 CD2 TYR A 10 13.442 -0.675 -8.645 1.00 0.00 C ATOM 107 CE1 TYR A 10 13.485 -1.837 -6.142 1.00 0.00 C ATOM 108 CE2 TYR A 10 14.552 -0.525 -7.836 1.00 0.00 C ATOM 109 CZ TYR A 10 14.569 -1.107 -6.586 1.00 0.00 C ATOM 110 OH TYR A 10 15.671 -0.958 -5.776 1.00 0.00 O ATOM 0 H TYR A 10 8.881 -1.783 -10.181 1.00 0.00 H new ATOM 0 HA TYR A 10 9.580 -1.348 -7.636 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.918 -2.631 -9.237 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.356 -1.170 -10.100 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.534 -2.557 -6.610 1.00 0.00 H new ATOM 0 HD2 TYR A 10 13.431 -0.216 -9.622 1.00 0.00 H new ATOM 0 HE1 TYR A 10 13.500 -2.291 -5.162 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.402 0.045 -8.181 1.00 0.00 H new ATOM 0 HH TYR A 10 16.346 -0.418 -6.238 1.00 0.00 H new ATOM 120 N GLY A 11 10.248 0.948 -7.019 1.00 0.00 N ATOM 121 CA GLY A 11 10.528 2.322 -6.643 1.00 0.00 C ATOM 122 C GLY A 11 9.312 3.027 -6.076 1.00 0.00 C ATOM 123 O GLY A 11 9.417 3.774 -5.104 1.00 0.00 O ATOM 0 H GLY A 11 10.120 0.307 -6.236 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.330 2.337 -5.905 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.887 2.868 -7.515 1.00 0.00 H new ATOM 127 N TRP A 12 8.155 2.790 -6.685 1.00 0.00 N ATOM 128 CA TRP A 12 6.914 3.410 -6.235 1.00 0.00 C ATOM 129 C TRP A 12 6.236 2.559 -5.168 1.00 0.00 C ATOM 130 O TRP A 12 6.435 1.346 -5.111 1.00 0.00 O ATOM 131 CB TRP A 12 5.966 3.618 -7.418 1.00 0.00 C ATOM 132 CG TRP A 12 6.441 4.662 -8.383 1.00 0.00 C ATOM 133 CD1 TRP A 12 7.230 4.466 -9.480 1.00 0.00 C ATOM 134 CD2 TRP A 12 6.157 6.065 -8.335 1.00 0.00 C ATOM 135 NE1 TRP A 12 7.454 5.663 -10.117 1.00 0.00 N ATOM 136 CE2 TRP A 12 6.806 6.659 -9.435 1.00 0.00 C ATOM 137 CE3 TRP A 12 5.417 6.877 -7.472 1.00 0.00 C ATOM 138 CZ2 TRP A 12 6.736 8.025 -9.691 1.00 0.00 C ATOM 139 CZ3 TRP A 12 5.349 8.233 -7.727 1.00 0.00 C ATOM 140 CH2 TRP A 12 6.005 8.797 -8.830 1.00 0.00 C ATOM 0 H TRP A 12 8.051 2.174 -7.491 1.00 0.00 H new ATOM 0 HA TRP A 12 7.158 4.379 -5.799 1.00 0.00 H new ATOM 0 HB2 TRP A 12 5.844 2.673 -7.947 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.983 3.902 -7.041 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.620 3.511 -9.800 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.012 5.789 -10.961 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.907 6.452 -6.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 7.241 8.461 -10.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.781 8.870 -7.065 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.932 9.861 -9.003 1.00 0.00 H new ATOM 151 N GLU A 13 5.434 3.202 -4.324 1.00 0.00 N ATOM 152 CA GLU A 13 4.728 2.501 -3.259 1.00 0.00 C ATOM 153 C GLU A 13 3.496 3.285 -2.816 1.00 0.00 C ATOM 154 O GLU A 13 3.602 4.429 -2.374 1.00 0.00 O ATOM 155 CB GLU A 13 5.657 2.273 -2.065 1.00 0.00 C ATOM 156 CG GLU A 13 4.958 1.678 -0.854 1.00 0.00 C ATOM 157 CD GLU A 13 5.931 1.180 0.196 1.00 0.00 C ATOM 158 OE1 GLU A 13 6.777 1.981 0.648 1.00 0.00 O ATOM 159 OE2 GLU A 13 5.849 -0.010 0.566 1.00 0.00 O ATOM 0 H GLU A 13 5.258 4.206 -4.358 1.00 0.00 H new ATOM 0 HA GLU A 13 4.403 1.536 -3.647 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.468 1.610 -2.368 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.110 3.223 -1.782 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.305 2.430 -0.411 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.323 0.853 -1.175 1.00 0.00 H new ATOM 166 N GLU A 14 2.329 2.661 -2.938 1.00 0.00 N ATOM 167 CA GLU A 14 1.077 3.301 -2.552 1.00 0.00 C ATOM 168 C GLU A 14 0.926 3.329 -1.034 1.00 0.00 C ATOM 169 O GLU A 14 0.779 2.288 -0.394 1.00 0.00 O ATOM 170 CB GLU A 14 -0.111 2.568 -3.179 1.00 0.00 C ATOM 171 CG GLU A 14 -0.506 3.106 -4.545 1.00 0.00 C ATOM 172 CD GLU A 14 -1.984 2.932 -4.835 1.00 0.00 C ATOM 173 OE1 GLU A 14 -2.788 2.996 -3.882 1.00 0.00 O ATOM 174 OE2 GLU A 14 -2.336 2.732 -6.017 1.00 0.00 O ATOM 0 H GLU A 14 2.224 1.713 -3.301 1.00 0.00 H new ATOM 0 HA GLU A 14 1.096 4.328 -2.918 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.133 1.510 -3.271 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.967 2.640 -2.508 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.250 4.164 -4.603 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.074 2.596 -5.314 1.00 0.00 H new ATOM 181 N ALA A 15 0.965 4.529 -0.464 1.00 0.00 N ATOM 182 CA ALA A 15 0.831 4.694 0.978 1.00 0.00 C ATOM 183 C ALA A 15 -0.354 5.591 1.321 1.00 0.00 C ATOM 184 O ALA A 15 -0.612 6.583 0.639 1.00 0.00 O ATOM 185 CB ALA A 15 2.114 5.265 1.565 1.00 0.00 C ATOM 0 H ALA A 15 1.088 5.401 -0.979 1.00 0.00 H new ATOM 0 HA ALA A 15 0.649 3.712 1.415 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.000 5.383 2.643 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.942 4.586 1.360 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.320 6.235 1.113 1.00 0.00 H new ATOM 191 N TYR A 16 -1.072 5.235 2.381 1.00 0.00 N ATOM 192 CA TYR A 16 -2.232 6.006 2.812 1.00 0.00 C ATOM 193 C TYR A 16 -1.941 6.747 4.113 1.00 0.00 C ATOM 194 O TYR A 16 -1.083 6.338 4.897 1.00 0.00 O ATOM 195 CB TYR A 16 -3.442 5.088 2.993 1.00 0.00 C ATOM 196 CG TYR A 16 -3.791 4.295 1.755 1.00 0.00 C ATOM 197 CD1 TYR A 16 -2.884 3.401 1.199 1.00 0.00 C ATOM 198 CD2 TYR A 16 -5.029 4.438 1.141 1.00 0.00 C ATOM 199 CE1 TYR A 16 -3.199 2.674 0.067 1.00 0.00 C ATOM 200 CE2 TYR A 16 -5.353 3.715 0.009 1.00 0.00 C ATOM 201 CZ TYR A 16 -4.435 2.835 -0.524 1.00 0.00 C ATOM 202 OH TYR A 16 -4.753 2.112 -1.651 1.00 0.00 O ATOM 0 H TYR A 16 -0.871 4.418 2.957 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.455 6.742 2.039 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.244 4.397 3.813 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.303 5.689 3.284 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.916 3.272 1.660 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -5.751 5.126 1.556 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.482 1.984 -0.353 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.320 3.838 -0.456 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.152 2.365 -2.382 1.00 0.00 H new ATOM 212 N THR A 17 -2.663 7.840 4.339 1.00 0.00 N ATOM 213 CA THR A 17 -2.484 8.639 5.544 1.00 0.00 C ATOM 214 C THR A 17 -3.463 8.218 6.634 1.00 0.00 C ATOM 215 O THR A 17 -4.426 7.499 6.371 1.00 0.00 O ATOM 216 CB THR A 17 -2.669 10.141 5.255 1.00 0.00 C ATOM 217 OG1 THR A 17 -4.060 10.440 5.089 1.00 0.00 O ATOM 218 CG2 THR A 17 -1.905 10.550 4.006 1.00 0.00 C ATOM 0 H THR A 17 -3.378 8.192 3.702 1.00 0.00 H new ATOM 0 HA THR A 17 -1.465 8.466 5.889 1.00 0.00 H new ATOM 0 HB THR A 17 -2.275 10.703 6.102 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.170 11.397 4.907 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.051 11.614 3.822 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.843 10.348 4.147 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.272 9.981 3.152 1.00 0.00 H new ATOM 226 N ALA A 18 -3.211 8.672 7.857 1.00 0.00 N ATOM 227 CA ALA A 18 -4.072 8.344 8.986 1.00 0.00 C ATOM 228 C ALA A 18 -5.516 8.748 8.710 1.00 0.00 C ATOM 229 O ALA A 18 -6.432 8.344 9.427 1.00 0.00 O ATOM 230 CB ALA A 18 -3.565 9.021 10.251 1.00 0.00 C ATOM 0 H ALA A 18 -2.417 9.268 8.091 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.045 7.264 9.130 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.218 8.767 11.086 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.552 8.680 10.465 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.561 10.102 10.109 1.00 0.00 H new ATOM 236 N ASP A 19 -5.713 9.548 7.668 1.00 0.00 N ATOM 237 CA ASP A 19 -7.047 10.007 7.298 1.00 0.00 C ATOM 238 C ASP A 19 -7.719 9.017 6.351 1.00 0.00 C ATOM 239 O ASP A 19 -8.912 8.741 6.470 1.00 0.00 O ATOM 240 CB ASP A 19 -6.971 11.387 6.642 1.00 0.00 C ATOM 241 CG ASP A 19 -8.341 11.964 6.347 1.00 0.00 C ATOM 242 OD1 ASP A 19 -8.981 12.481 7.286 1.00 0.00 O ATOM 243 OD2 ASP A 19 -8.774 11.898 5.177 1.00 0.00 O ATOM 0 H ASP A 19 -4.966 9.892 7.065 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.645 10.077 8.206 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.427 12.068 7.297 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.403 11.314 5.714 1.00 0.00 H new ATOM 248 N GLY A 20 -6.944 8.486 5.410 1.00 0.00 N ATOM 249 CA GLY A 20 -7.481 7.534 4.457 1.00 0.00 C ATOM 250 C GLY A 20 -6.985 7.782 3.046 1.00 0.00 C ATOM 251 O GLY A 20 -6.924 6.861 2.232 1.00 0.00 O ATOM 0 H GLY A 20 -5.954 8.699 5.291 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.206 6.524 4.763 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -8.570 7.586 4.470 1.00 0.00 H new ATOM 255 N ILE A 21 -6.631 9.029 2.756 1.00 0.00 N ATOM 256 CA ILE A 21 -6.138 9.396 1.435 1.00 0.00 C ATOM 257 C ILE A 21 -4.918 8.564 1.053 1.00 0.00 C ATOM 258 O ILE A 21 -4.196 8.067 1.918 1.00 0.00 O ATOM 259 CB ILE A 21 -5.769 10.889 1.365 1.00 0.00 C ATOM 260 CG1 ILE A 21 -6.949 11.750 1.821 1.00 0.00 C ATOM 261 CG2 ILE A 21 -5.346 11.265 -0.047 1.00 0.00 C ATOM 262 CD1 ILE A 21 -6.538 13.102 2.360 1.00 0.00 C ATOM 0 H ILE A 21 -6.677 9.803 3.419 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.946 9.197 0.731 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.929 11.072 2.035 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.629 11.894 0.981 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.503 11.214 2.592 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.088 12.324 -0.080 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.479 10.671 -0.337 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.167 11.070 -0.737 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -7.425 13.658 2.664 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -5.882 12.967 3.220 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -6.010 13.658 1.585 1.00 0.00 H new ATOM 274 N LYS A 22 -4.693 8.417 -0.248 1.00 0.00 N ATOM 275 CA LYS A 22 -3.558 7.648 -0.747 1.00 0.00 C ATOM 276 C LYS A 22 -2.667 8.509 -1.637 1.00 0.00 C ATOM 277 O LYS A 22 -3.155 9.341 -2.401 1.00 0.00 O ATOM 278 CB LYS A 22 -4.048 6.426 -1.526 1.00 0.00 C ATOM 279 CG LYS A 22 -3.019 5.872 -2.497 1.00 0.00 C ATOM 280 CD LYS A 22 -3.142 6.516 -3.868 1.00 0.00 C ATOM 281 CE LYS A 22 -4.369 6.014 -4.612 1.00 0.00 C ATOM 282 NZ LYS A 22 -4.900 7.033 -5.558 1.00 0.00 N ATOM 0 H LYS A 22 -5.282 8.820 -0.977 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.972 7.314 0.109 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.328 5.644 -0.820 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.949 6.694 -2.078 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.017 6.042 -2.103 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.147 4.793 -2.588 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.200 7.599 -3.758 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.248 6.302 -4.453 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.115 5.107 -5.160 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -5.144 5.746 -3.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.860 7.308 -5.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.282 7.870 -5.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.929 6.634 -6.518 1.00 0.00 H new ATOM 296 N TYR A 23 -1.359 8.301 -1.534 1.00 0.00 N ATOM 297 CA TYR A 23 -0.400 9.059 -2.329 1.00 0.00 C ATOM 298 C TYR A 23 0.692 8.147 -2.879 1.00 0.00 C ATOM 299 O TYR A 23 0.942 7.066 -2.346 1.00 0.00 O ATOM 300 CB TYR A 23 0.226 10.172 -1.487 1.00 0.00 C ATOM 301 CG TYR A 23 1.013 9.664 -0.300 1.00 0.00 C ATOM 302 CD1 TYR A 23 0.373 9.299 0.878 1.00 0.00 C ATOM 303 CD2 TYR A 23 2.396 9.549 -0.356 1.00 0.00 C ATOM 304 CE1 TYR A 23 1.088 8.835 1.965 1.00 0.00 C ATOM 305 CE2 TYR A 23 3.119 9.084 0.725 1.00 0.00 C ATOM 306 CZ TYR A 23 2.461 8.729 1.884 1.00 0.00 C ATOM 307 OH TYR A 23 3.177 8.267 2.964 1.00 0.00 O ATOM 0 H TYR A 23 -0.939 7.614 -0.908 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.934 9.504 -3.168 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.883 10.769 -2.120 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.563 10.835 -1.132 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -0.702 9.379 0.945 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.915 9.828 -1.261 1.00 0.00 H new ATOM 0 HE1 TYR A 23 0.575 8.557 2.874 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.194 8.999 0.663 1.00 0.00 H new ATOM 0 HH TYR A 23 4.131 8.252 2.742 1.00 0.00 H new ATOM 317 N PHE A 24 1.341 8.592 -3.950 1.00 0.00 N ATOM 318 CA PHE A 24 2.407 7.817 -4.575 1.00 0.00 C ATOM 319 C PHE A 24 3.774 8.408 -4.245 1.00 0.00 C ATOM 320 O PHE A 24 4.022 9.592 -4.477 1.00 0.00 O ATOM 321 CB PHE A 24 2.211 7.771 -6.092 1.00 0.00 C ATOM 322 CG PHE A 24 0.940 7.088 -6.511 1.00 0.00 C ATOM 323 CD1 PHE A 24 -0.283 7.724 -6.367 1.00 0.00 C ATOM 324 CD2 PHE A 24 0.969 5.813 -7.051 1.00 0.00 C ATOM 325 CE1 PHE A 24 -1.453 7.098 -6.752 1.00 0.00 C ATOM 326 CE2 PHE A 24 -0.199 5.182 -7.438 1.00 0.00 C ATOM 327 CZ PHE A 24 -1.411 5.826 -7.289 1.00 0.00 C ATOM 0 H PHE A 24 1.148 9.485 -4.403 1.00 0.00 H new ATOM 0 HA PHE A 24 2.364 6.802 -4.179 1.00 0.00 H new ATOM 0 HB2 PHE A 24 2.213 8.789 -6.482 1.00 0.00 H new ATOM 0 HB3 PHE A 24 3.058 7.255 -6.544 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.322 8.719 -5.950 1.00 0.00 H new ATOM 0 HD2 PHE A 24 1.915 5.306 -7.171 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -2.400 7.603 -6.633 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.163 4.187 -7.856 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.325 5.336 -7.592 1.00 0.00 H new ATOM 337 N ILE A 25 4.657 7.576 -3.703 1.00 0.00 N ATOM 338 CA ILE A 25 5.999 8.016 -3.342 1.00 0.00 C ATOM 339 C ILE A 25 7.060 7.154 -4.017 1.00 0.00 C ATOM 340 O ILE A 25 6.996 5.926 -3.975 1.00 0.00 O ATOM 341 CB ILE A 25 6.213 7.974 -1.817 1.00 0.00 C ATOM 342 CG1 ILE A 25 7.508 8.698 -1.442 1.00 0.00 C ATOM 343 CG2 ILE A 25 6.244 6.534 -1.326 1.00 0.00 C ATOM 344 CD1 ILE A 25 7.580 9.091 0.017 1.00 0.00 C ATOM 0 H ILE A 25 4.467 6.594 -3.504 1.00 0.00 H new ATOM 0 HA ILE A 25 6.098 9.045 -3.687 1.00 0.00 H new ATOM 0 HB ILE A 25 5.380 8.484 -1.334 1.00 0.00 H new ATOM 0 HG12 ILE A 25 8.356 8.055 -1.679 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.605 9.593 -2.056 1.00 0.00 H new ATOM 0 HG21 ILE A 25 6.396 6.521 -0.247 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.298 6.048 -1.565 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.060 6.001 -1.814 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.525 9.599 0.211 1.00 0.00 H new ATOM 0 HD12 ILE A 25 6.753 9.759 0.255 1.00 0.00 H new ATOM 0 HD13 ILE A 25 7.515 8.198 0.638 1.00 0.00 H new ATOM 356 N ASN A 26 8.037 7.807 -4.638 1.00 0.00 N ATOM 357 CA ASN A 26 9.114 7.101 -5.322 1.00 0.00 C ATOM 358 C ASN A 26 10.423 7.224 -4.549 1.00 0.00 C ATOM 359 O ASN A 26 11.128 8.228 -4.656 1.00 0.00 O ATOM 360 CB ASN A 26 9.292 7.649 -6.740 1.00 0.00 C ATOM 361 CG ASN A 26 10.168 6.757 -7.598 1.00 0.00 C ATOM 362 OD1 ASN A 26 11.385 6.933 -7.656 1.00 0.00 O ATOM 363 ND2 ASN A 26 9.550 5.793 -8.272 1.00 0.00 N ATOM 0 H ASN A 26 8.105 8.824 -4.682 1.00 0.00 H new ATOM 0 HA ASN A 26 8.844 6.046 -5.379 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.315 7.755 -7.211 1.00 0.00 H new ATOM 0 HB3 ASN A 26 9.732 8.645 -6.689 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.087 5.162 -8.867 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.539 5.684 -8.194 1.00 0.00 H new ATOM 370 N HIS A 27 10.743 6.196 -3.769 1.00 0.00 N ATOM 371 CA HIS A 27 11.968 6.189 -2.977 1.00 0.00 C ATOM 372 C HIS A 27 13.186 6.440 -3.860 1.00 0.00 C ATOM 373 O HIS A 27 14.050 7.252 -3.528 1.00 0.00 O ATOM 374 CB HIS A 27 12.120 4.855 -2.246 1.00 0.00 C ATOM 375 CG HIS A 27 11.193 4.702 -1.080 1.00 0.00 C ATOM 376 ND1 HIS A 27 11.260 5.498 0.044 1.00 0.00 N ATOM 377 CD2 HIS A 27 10.171 3.840 -0.867 1.00 0.00 C ATOM 378 CE1 HIS A 27 10.321 5.131 0.898 1.00 0.00 C ATOM 379 NE2 HIS A 27 9.646 4.127 0.369 1.00 0.00 N ATOM 0 H HIS A 27 10.171 5.357 -3.669 1.00 0.00 H new ATOM 0 HA HIS A 27 11.902 6.992 -2.242 1.00 0.00 H new ATOM 0 HB2 HIS A 27 11.942 4.042 -2.950 1.00 0.00 H new ATOM 0 HB3 HIS A 27 13.148 4.756 -1.898 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.832 3.070 -1.544 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.137 5.576 1.864 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.862 3.643 0.807 1.00 0.00 H new ATOM 387 N VAL A 28 13.249 5.738 -4.987 1.00 0.00 N ATOM 388 CA VAL A 28 14.362 5.885 -5.918 1.00 0.00 C ATOM 389 C VAL A 28 14.681 7.356 -6.165 1.00 0.00 C ATOM 390 O VAL A 28 15.843 7.731 -6.330 1.00 0.00 O ATOM 391 CB VAL A 28 14.059 5.205 -7.266 1.00 0.00 C ATOM 392 CG1 VAL A 28 15.230 5.371 -8.223 1.00 0.00 C ATOM 393 CG2 VAL A 28 13.734 3.733 -7.058 1.00 0.00 C ATOM 0 H VAL A 28 12.543 5.062 -5.277 1.00 0.00 H new ATOM 0 HA VAL A 28 15.224 5.400 -5.460 1.00 0.00 H new ATOM 0 HB VAL A 28 13.188 5.687 -7.709 1.00 0.00 H new ATOM 0 HG11 VAL A 28 14.998 4.884 -9.170 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.412 6.432 -8.395 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.121 4.916 -7.790 1.00 0.00 H new ATOM 0 HG21 VAL A 28 13.522 3.268 -8.021 1.00 0.00 H new ATOM 0 HG22 VAL A 28 14.585 3.235 -6.593 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.862 3.641 -6.411 1.00 0.00 H new ATOM 403 N THR A 29 13.643 8.186 -6.188 1.00 0.00 N ATOM 404 CA THR A 29 13.813 9.615 -6.414 1.00 0.00 C ATOM 405 C THR A 29 13.213 10.428 -5.272 1.00 0.00 C ATOM 406 O THR A 29 12.981 11.629 -5.409 1.00 0.00 O ATOM 407 CB THR A 29 13.162 10.055 -7.739 1.00 0.00 C ATOM 408 OG1 THR A 29 11.860 9.472 -7.863 1.00 0.00 O ATOM 409 CG2 THR A 29 14.021 9.647 -8.926 1.00 0.00 C ATOM 0 H THR A 29 12.676 7.893 -6.053 1.00 0.00 H new ATOM 0 HA THR A 29 14.886 9.802 -6.465 1.00 0.00 H new ATOM 0 HB THR A 29 13.074 11.141 -7.731 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.924 8.501 -7.750 1.00 0.00 H new ATOM 0 HG21 THR A 29 13.541 9.968 -9.850 1.00 0.00 H new ATOM 0 HG22 THR A 29 15.001 10.116 -8.844 1.00 0.00 H new ATOM 0 HG23 THR A 29 14.137 8.563 -8.935 1.00 0.00 H new ATOM 417 N GLN A 30 12.966 9.765 -4.147 1.00 0.00 N ATOM 418 CA GLN A 30 12.393 10.428 -2.981 1.00 0.00 C ATOM 419 C GLN A 30 11.413 11.518 -3.402 1.00 0.00 C ATOM 420 O GLN A 30 11.477 12.648 -2.915 1.00 0.00 O ATOM 421 CB GLN A 30 13.501 11.028 -2.114 1.00 0.00 C ATOM 422 CG GLN A 30 14.223 10.003 -1.254 1.00 0.00 C ATOM 423 CD GLN A 30 15.483 10.557 -0.619 1.00 0.00 C ATOM 424 OE1 GLN A 30 15.477 10.969 0.541 1.00 0.00 O ATOM 425 NE2 GLN A 30 16.572 10.571 -1.378 1.00 0.00 N ATOM 0 H GLN A 30 13.153 8.771 -4.018 1.00 0.00 H new ATOM 0 HA GLN A 30 11.851 9.682 -2.400 1.00 0.00 H new ATOM 0 HB2 GLN A 30 14.226 11.525 -2.758 1.00 0.00 H new ATOM 0 HB3 GLN A 30 13.071 11.794 -1.468 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.550 9.653 -0.471 1.00 0.00 H new ATOM 0 HG3 GLN A 30 14.479 9.138 -1.865 1.00 0.00 H new ATOM 0 HE21 GLN A 30 16.531 10.219 -2.335 1.00 0.00 H new ATOM 0 HE22 GLN A 30 17.449 10.933 -1.005 1.00 0.00 H new ATOM 434 N THR A 31 10.505 11.174 -4.309 1.00 0.00 N ATOM 435 CA THR A 31 9.513 12.123 -4.797 1.00 0.00 C ATOM 436 C THR A 31 8.112 11.741 -4.333 1.00 0.00 C ATOM 437 O THR A 31 7.712 10.579 -4.421 1.00 0.00 O ATOM 438 CB THR A 31 9.526 12.211 -6.335 1.00 0.00 C ATOM 439 OG1 THR A 31 10.870 12.361 -6.805 1.00 0.00 O ATOM 440 CG2 THR A 31 8.681 13.380 -6.818 1.00 0.00 C ATOM 0 H THR A 31 10.436 10.243 -4.721 1.00 0.00 H new ATOM 0 HA THR A 31 9.778 13.096 -4.383 1.00 0.00 H new ATOM 0 HB THR A 31 9.103 11.289 -6.733 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.494 12.056 -6.114 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.706 13.421 -7.907 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.652 13.248 -6.483 1.00 0.00 H new ATOM 0 HG23 THR A 31 9.079 14.309 -6.410 1.00 0.00 H new ATOM 448 N THR A 32 7.367 12.725 -3.840 1.00 0.00 N ATOM 449 CA THR A 32 6.010 12.491 -3.362 1.00 0.00 C ATOM 450 C THR A 32 4.984 13.162 -4.269 1.00 0.00 C ATOM 451 O THR A 32 4.928 14.388 -4.358 1.00 0.00 O ATOM 452 CB THR A 32 5.823 13.011 -1.924 1.00 0.00 C ATOM 453 OG1 THR A 32 6.026 14.428 -1.885 1.00 0.00 O ATOM 454 CG2 THR A 32 6.794 12.328 -0.972 1.00 0.00 C ATOM 0 H THR A 32 7.681 13.692 -3.761 1.00 0.00 H new ATOM 0 HA THR A 32 5.853 11.412 -3.374 1.00 0.00 H new ATOM 0 HB THR A 32 4.806 12.782 -1.607 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.695 14.829 -2.716 1.00 0.00 H new ATOM 0 HG21 THR A 32 6.644 12.711 0.037 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.618 11.252 -0.982 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.817 12.531 -1.288 1.00 0.00 H new ATOM 462 N SER A 33 4.175 12.349 -4.941 1.00 0.00 N ATOM 463 CA SER A 33 3.153 12.864 -5.845 1.00 0.00 C ATOM 464 C SER A 33 1.931 11.951 -5.860 1.00 0.00 C ATOM 465 O SER A 33 2.005 10.790 -5.457 1.00 0.00 O ATOM 466 CB SER A 33 3.717 13.004 -7.260 1.00 0.00 C ATOM 467 OG SER A 33 4.935 13.728 -7.255 1.00 0.00 O ATOM 0 H SER A 33 4.207 11.332 -4.877 1.00 0.00 H new ATOM 0 HA SER A 33 2.846 13.846 -5.485 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.880 12.015 -7.689 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.991 13.512 -7.895 1.00 0.00 H new ATOM 0 HG SER A 33 5.275 13.802 -8.171 1.00 0.00 H new ATOM 473 N TRP A 34 0.808 12.484 -6.327 1.00 0.00 N ATOM 474 CA TRP A 34 -0.431 11.718 -6.394 1.00 0.00 C ATOM 475 C TRP A 34 -0.800 11.405 -7.840 1.00 0.00 C ATOM 476 O TRP A 34 -1.429 12.217 -8.519 1.00 0.00 O ATOM 477 CB TRP A 34 -1.568 12.488 -5.720 1.00 0.00 C ATOM 478 CG TRP A 34 -1.107 13.367 -4.598 1.00 0.00 C ATOM 479 CD1 TRP A 34 -0.312 14.473 -4.697 1.00 0.00 C ATOM 480 CD2 TRP A 34 -1.412 13.212 -3.207 1.00 0.00 C ATOM 481 NE1 TRP A 34 -0.104 15.015 -3.451 1.00 0.00 N ATOM 482 CE2 TRP A 34 -0.768 14.260 -2.521 1.00 0.00 C ATOM 483 CE3 TRP A 34 -2.166 12.291 -2.476 1.00 0.00 C ATOM 484 CZ2 TRP A 34 -0.857 14.410 -1.139 1.00 0.00 C ATOM 485 CZ3 TRP A 34 -2.254 12.441 -1.105 1.00 0.00 C ATOM 486 CH2 TRP A 34 -1.603 13.494 -0.448 1.00 0.00 C ATOM 0 H TRP A 34 0.730 13.443 -6.665 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.276 10.777 -5.866 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -2.075 13.100 -6.466 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -2.301 11.778 -5.338 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.093 14.864 -5.618 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.454 15.845 -3.251 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.671 11.476 -2.973 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -0.355 15.220 -0.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -2.834 11.735 -0.530 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.692 13.584 0.625 1.00 0.00 H new ATOM 497 N ILE A 35 -0.404 10.225 -8.305 1.00 0.00 N ATOM 498 CA ILE A 35 -0.695 9.806 -9.671 1.00 0.00 C ATOM 499 C ILE A 35 -0.674 8.286 -9.795 1.00 0.00 C ATOM 500 O ILE A 35 -0.177 7.587 -8.912 1.00 0.00 O ATOM 501 CB ILE A 35 0.312 10.406 -10.670 1.00 0.00 C ATOM 502 CG1 ILE A 35 1.745 10.160 -10.193 1.00 0.00 C ATOM 503 CG2 ILE A 35 0.056 11.895 -10.850 1.00 0.00 C ATOM 504 CD1 ILE A 35 2.772 10.239 -11.301 1.00 0.00 C ATOM 0 H ILE A 35 0.119 9.542 -7.756 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.693 10.174 -9.909 1.00 0.00 H new ATOM 0 HB ILE A 35 0.181 9.915 -11.635 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.994 10.892 -9.425 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.800 9.176 -9.727 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.776 12.305 -11.559 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -0.954 12.047 -11.230 1.00 0.00 H new ATOM 0 HG23 ILE A 35 0.163 12.401 -9.891 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.765 10.055 -10.891 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.548 9.489 -12.059 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.745 11.231 -11.753 1.00 0.00 H new ATOM 516 N HIS A 36 -1.214 7.781 -10.900 1.00 0.00 N ATOM 517 CA HIS A 36 -1.255 6.343 -11.142 1.00 0.00 C ATOM 518 C HIS A 36 -0.302 5.954 -12.268 1.00 0.00 C ATOM 519 O HIS A 36 -0.672 5.912 -13.441 1.00 0.00 O ATOM 520 CB HIS A 36 -2.678 5.904 -11.489 1.00 0.00 C ATOM 521 CG HIS A 36 -2.989 4.498 -11.075 1.00 0.00 C ATOM 522 ND1 HIS A 36 -2.298 3.404 -11.550 1.00 0.00 N ATOM 523 CD2 HIS A 36 -3.922 4.012 -10.224 1.00 0.00 C ATOM 524 CE1 HIS A 36 -2.793 2.305 -11.010 1.00 0.00 C ATOM 525 NE2 HIS A 36 -3.780 2.646 -10.201 1.00 0.00 N ATOM 0 H HIS A 36 -1.629 8.346 -11.641 1.00 0.00 H new ATOM 0 HA HIS A 36 -0.938 5.837 -10.230 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -3.385 6.580 -11.009 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -2.826 5.999 -12.565 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -4.644 4.590 -9.667 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.449 1.299 -11.198 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -4.345 2.000 -9.649 1.00 0.00 H new ATOM 533 N PRO A 37 0.956 5.664 -11.904 1.00 0.00 N ATOM 534 CA PRO A 37 1.989 5.274 -12.869 1.00 0.00 C ATOM 535 C PRO A 37 1.737 3.892 -13.460 1.00 0.00 C ATOM 536 O PRO A 37 2.539 3.386 -14.246 1.00 0.00 O ATOM 537 CB PRO A 37 3.272 5.273 -12.033 1.00 0.00 C ATOM 538 CG PRO A 37 2.814 5.034 -10.636 1.00 0.00 C ATOM 539 CD PRO A 37 1.467 5.694 -10.523 1.00 0.00 C ATOM 0 HA PRO A 37 2.023 5.947 -13.726 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.959 4.494 -12.363 1.00 0.00 H new ATOM 0 HB3 PRO A 37 3.801 6.222 -12.119 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.745 3.967 -10.425 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.517 5.456 -9.917 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.811 5.154 -9.840 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.549 6.714 -10.147 1.00 0.00 H new