USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 159 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 194 CYS SG : rot 109:sc= -3.94! USER MOD Set 1.2: A 196 CYS SG : rot 144:sc= 0.327 USER MOD Set 1.3: B 20 CYS SG : rot 9:sc= -0.157 USER MOD Set 1.4: B 22 ASN : amide:sc= 0.712 K(o=-4.2,f=-14!) USER MOD Set 1.5: B 23 CYS SG : rot -103:sc= -1.14 USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 24 HIS : no HD1:sc= -1.02 X(o=-1,f=-1.4) USER MOD Single : B 25 TYR OH : rot 180:sc= -0.0188 USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 192 3.842 -10.792 2.354 1.00 0.00 N ATOM 90 CA ARG A 192 2.586 -10.643 1.627 1.00 0.00 C ATOM 91 C ARG A 192 2.046 -9.222 1.760 1.00 0.00 C ATOM 92 O ARG A 192 2.192 -8.588 2.806 1.00 0.00 O ATOM 93 CB ARG A 192 1.555 -11.643 2.138 1.00 0.00 C ATOM 94 CG ARG A 192 0.563 -12.089 1.077 1.00 0.00 C ATOM 95 CD ARG A 192 0.289 -13.581 1.160 1.00 0.00 C ATOM 96 NE ARG A 192 1.109 -14.341 0.219 1.00 0.00 N ATOM 97 CZ ARG A 192 1.217 -15.667 0.231 1.00 0.00 C ATOM 98 NH1 ARG A 192 0.561 -16.385 1.134 1.00 0.00 N ATOM 99 NH2 ARG A 192 1.984 -16.278 -0.663 1.00 0.00 N ATOM 0 HA ARG A 192 2.780 -10.841 0.573 1.00 0.00 H new ATOM 0 HB2 ARG A 192 2.073 -12.518 2.530 1.00 0.00 H new ATOM 0 HB3 ARG A 192 1.009 -11.197 2.969 1.00 0.00 H new ATOM 0 HG2 ARG A 192 -0.371 -11.540 1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 192 0.952 -11.844 0.089 1.00 0.00 H new ATOM 0 HD2 ARG A 192 0.484 -13.930 2.174 1.00 0.00 H new ATOM 0 HD3 ARG A 192 -0.765 -13.768 0.956 1.00 0.00 H new ATOM 0 HE ARG A 192 1.630 -13.824 -0.489 1.00 0.00 H new ATOM 0 HH11 ARG A 192 -0.030 -15.921 1.824 1.00 0.00 H new ATOM 0 HH12 ARG A 192 0.648 -17.401 1.138 1.00 0.00 H new ATOM 0 HH21 ARG A 192 2.491 -15.731 -1.359 1.00 0.00 H new ATOM 0 HH22 ARG A 192 2.067 -17.295 -0.654 1.00 0.00 H new ATOM 113 N VAL A 193 1.428 -8.723 0.695 1.00 0.00 N ATOM 114 CA VAL A 193 0.876 -7.374 0.697 1.00 0.00 C ATOM 115 C VAL A 193 -0.499 -7.329 0.032 1.00 0.00 C ATOM 116 O VAL A 193 -1.088 -8.363 -0.285 1.00 0.00 O ATOM 117 CB VAL A 193 1.821 -6.378 -0.007 1.00 0.00 C ATOM 118 CG1 VAL A 193 3.174 -6.349 0.686 1.00 0.00 C ATOM 119 CG2 VAL A 193 1.977 -6.731 -1.479 1.00 0.00 C ATOM 0 H VAL A 193 1.297 -9.232 -0.179 1.00 0.00 H new ATOM 0 HA VAL A 193 0.769 -7.081 1.741 1.00 0.00 H new ATOM 0 HB VAL A 193 1.381 -5.383 0.057 1.00 0.00 H new ATOM 0 HG11 VAL A 193 3.828 -5.642 0.177 1.00 0.00 H new ATOM 0 HG12 VAL A 193 3.045 -6.042 1.724 1.00 0.00 H new ATOM 0 HG13 VAL A 193 3.620 -7.343 0.655 1.00 0.00 H new ATOM 0 HG21 VAL A 193 2.647 -6.016 -1.956 1.00 0.00 H new ATOM 0 HG22 VAL A 193 2.393 -7.734 -1.570 1.00 0.00 H new ATOM 0 HG23 VAL A 193 1.003 -6.696 -1.967 1.00 0.00 H new ATOM 129 N CYS A 194 -1.014 -6.116 -0.132 1.00 0.00 N ATOM 130 CA CYS A 194 -2.333 -5.896 -0.708 1.00 0.00 C ATOM 131 C CYS A 194 -2.512 -6.565 -2.065 1.00 0.00 C ATOM 132 O CYS A 194 -1.705 -6.388 -2.978 1.00 0.00 O ATOM 133 CB CYS A 194 -2.601 -4.396 -0.832 1.00 0.00 C ATOM 134 SG CYS A 194 -4.103 -3.978 -1.775 1.00 0.00 S ATOM 0 H CYS A 194 -0.528 -5.258 0.131 1.00 0.00 H new ATOM 0 HA CYS A 194 -3.053 -6.355 -0.031 1.00 0.00 H new ATOM 0 HB2 CYS A 194 -2.683 -3.970 0.168 1.00 0.00 H new ATOM 0 HB3 CYS A 194 -1.743 -3.924 -1.310 1.00 0.00 H new ATOM 0 HG CYS A 194 -5.010 -3.518 -0.965 1.00 0.00 H new ATOM 139 N LYS A 195 -3.623 -7.281 -2.196 1.00 0.00 N ATOM 140 CA LYS A 195 -3.988 -7.926 -3.436 1.00 0.00 C ATOM 141 C LYS A 195 -5.446 -7.609 -3.720 1.00 0.00 C ATOM 142 O LYS A 195 -6.318 -8.475 -3.650 1.00 0.00 O ATOM 143 CB LYS A 195 -3.777 -9.433 -3.359 1.00 0.00 C ATOM 144 CG LYS A 195 -2.653 -9.854 -2.427 1.00 0.00 C ATOM 145 CD LYS A 195 -2.532 -11.367 -2.348 1.00 0.00 C ATOM 146 CE LYS A 195 -3.655 -11.974 -1.519 1.00 0.00 C ATOM 147 NZ LYS A 195 -3.141 -12.950 -0.519 1.00 0.00 N ATOM 0 H LYS A 195 -4.292 -7.426 -1.440 1.00 0.00 H new ATOM 0 HA LYS A 195 -3.354 -7.554 -4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 195 -4.704 -9.903 -3.029 1.00 0.00 H new ATOM 0 HB3 LYS A 195 -3.566 -9.811 -4.359 1.00 0.00 H new ATOM 0 HG2 LYS A 195 -1.711 -9.430 -2.776 1.00 0.00 H new ATOM 0 HG3 LYS A 195 -2.834 -9.450 -1.431 1.00 0.00 H new ATOM 0 HD2 LYS A 195 -2.552 -11.788 -3.353 1.00 0.00 H new ATOM 0 HD3 LYS A 195 -1.570 -11.634 -1.910 1.00 0.00 H new ATOM 0 HE2 LYS A 195 -4.198 -11.180 -1.006 1.00 0.00 H new ATOM 0 HE3 LYS A 195 -4.366 -12.471 -2.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 -3.936 -13.341 0.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 -2.645 -13.721 -1.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 -2.482 -12.471 0.127 1.00 0.00 H new ATOM 161 N CYS A 196 -5.691 -6.349 -4.032 1.00 0.00 N ATOM 162 CA CYS A 196 -7.040 -5.871 -4.325 1.00 0.00 C ATOM 163 C CYS A 196 -7.165 -5.451 -5.788 1.00 0.00 C ATOM 164 O CYS A 196 -6.267 -4.809 -6.334 1.00 0.00 O ATOM 165 CB CYS A 196 -7.396 -4.683 -3.422 1.00 0.00 C ATOM 166 SG CYS A 196 -7.650 -5.109 -1.665 1.00 0.00 S ATOM 0 H CYS A 196 -4.970 -5.630 -4.091 1.00 0.00 H new ATOM 0 HA CYS A 196 -7.732 -6.691 -4.133 1.00 0.00 H new ATOM 0 HB2 CYS A 196 -6.600 -3.941 -3.490 1.00 0.00 H new ATOM 0 HB3 CYS A 196 -8.303 -4.214 -3.803 1.00 0.00 H new ATOM 0 HG CYS A 196 -7.201 -4.146 -0.916 1.00 0.00 H new ATOM 171 N PRO A 197 -8.289 -5.794 -6.442 1.00 0.00 N ATOM 172 CA PRO A 197 -8.522 -5.434 -7.843 1.00 0.00 C ATOM 173 C PRO A 197 -8.789 -3.942 -7.996 1.00 0.00 C ATOM 174 O PRO A 197 -9.937 -3.499 -7.955 1.00 0.00 O ATOM 175 CB PRO A 197 -9.763 -6.244 -8.218 1.00 0.00 C ATOM 176 CG PRO A 197 -10.483 -6.448 -6.931 1.00 0.00 C ATOM 177 CD PRO A 197 -9.422 -6.546 -5.869 1.00 0.00 C ATOM 0 HA PRO A 197 -7.661 -5.646 -8.477 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -10.382 -5.709 -8.938 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -9.492 -7.195 -8.675 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -11.161 -5.619 -6.729 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -11.088 -7.354 -6.962 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.756 -6.112 -4.927 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -9.153 -7.582 -5.665 1.00 0.00 H new ATOM 185 N ARG A 198 -7.720 -3.166 -8.155 1.00 0.00 N ATOM 186 CA ARG A 198 -7.836 -1.720 -8.294 1.00 0.00 C ATOM 187 C ARG A 198 -8.205 -1.086 -6.955 1.00 0.00 C ATOM 188 O ARG A 198 -9.372 -0.791 -6.696 1.00 0.00 O ATOM 189 CB ARG A 198 -8.865 -1.358 -9.356 1.00 0.00 C ATOM 190 CG ARG A 198 -8.318 -0.459 -10.453 1.00 0.00 C ATOM 191 CD ARG A 198 -8.014 0.935 -9.929 1.00 0.00 C ATOM 192 NE ARG A 198 -8.210 1.960 -10.952 1.00 0.00 N ATOM 193 CZ ARG A 198 -7.323 2.236 -11.906 1.00 0.00 C ATOM 194 NH1 ARG A 198 -6.180 1.565 -11.973 1.00 0.00 N ATOM 195 NH2 ARG A 198 -7.581 3.185 -12.795 1.00 0.00 N ATOM 0 H ARG A 198 -6.763 -3.517 -8.191 1.00 0.00 H new ATOM 0 HA ARG A 198 -6.869 -1.329 -8.611 1.00 0.00 H new ATOM 0 HB2 ARG A 198 -9.248 -2.274 -9.806 1.00 0.00 H new ATOM 0 HB3 ARG A 198 -9.709 -0.861 -8.878 1.00 0.00 H new ATOM 0 HG2 ARG A 198 -7.411 -0.899 -10.867 1.00 0.00 H new ATOM 0 HG3 ARG A 198 -9.041 -0.394 -11.266 1.00 0.00 H new ATOM 0 HD2 ARG A 198 -8.656 1.149 -9.074 1.00 0.00 H new ATOM 0 HD3 ARG A 198 -6.985 0.971 -9.572 1.00 0.00 H new ATOM 0 HE ARG A 198 -9.078 2.496 -10.934 1.00 0.00 H new ATOM 0 HH11 ARG A 198 -5.977 0.834 -11.292 1.00 0.00 H new ATOM 0 HH12 ARG A 198 -5.504 1.781 -12.706 1.00 0.00 H new ATOM 0 HH21 ARG A 198 -8.458 3.703 -12.748 1.00 0.00 H new ATOM 0 HH22 ARG A 198 -6.902 3.397 -13.526 1.00 0.00 H new ATOM 209 N PRO A 199 -7.206 -0.876 -6.079 1.00 0.00 N ATOM 210 CA PRO A 199 -7.424 -0.285 -4.755 1.00 0.00 C ATOM 211 C PRO A 199 -8.262 0.987 -4.812 1.00 0.00 C ATOM 212 O PRO A 199 -8.451 1.573 -5.879 1.00 0.00 O ATOM 213 CB PRO A 199 -6.007 0.028 -4.274 1.00 0.00 C ATOM 214 CG PRO A 199 -5.146 -0.969 -4.970 1.00 0.00 C ATOM 215 CD PRO A 199 -5.787 -1.208 -6.310 1.00 0.00 C ATOM 0 HA PRO A 199 -7.977 -0.954 -4.096 1.00 0.00 H new ATOM 0 HB2 PRO A 199 -5.718 1.048 -4.528 1.00 0.00 H new ATOM 0 HB3 PRO A 199 -5.926 -0.065 -3.191 1.00 0.00 H new ATOM 0 HG2 PRO A 199 -4.129 -0.593 -5.085 1.00 0.00 H new ATOM 0 HG3 PRO A 199 -5.081 -1.895 -4.398 1.00 0.00 H new ATOM 0 HD2 PRO A 199 -5.348 -0.577 -7.083 1.00 0.00 H new ATOM 0 HD3 PRO A 199 -5.665 -2.241 -6.635 1.00 0.00 H new ATOM 223 N VAL A 200 -8.763 1.408 -3.656 1.00 0.00 N ATOM 224 CA VAL A 200 -9.582 2.611 -3.568 1.00 0.00 C ATOM 225 C VAL A 200 -8.714 3.861 -3.464 1.00 0.00 C ATOM 226 O VAL A 200 -7.737 3.890 -2.716 1.00 0.00 O ATOM 227 CB VAL A 200 -10.536 2.552 -2.359 1.00 0.00 C ATOM 228 CG1 VAL A 200 -9.750 2.465 -1.059 1.00 0.00 C ATOM 229 CG2 VAL A 200 -11.468 3.753 -2.349 1.00 0.00 C ATOM 0 H VAL A 200 -8.616 0.933 -2.765 1.00 0.00 H new ATOM 0 HA VAL A 200 -10.173 2.662 -4.483 1.00 0.00 H new ATOM 0 HB VAL A 200 -11.145 1.653 -2.448 1.00 0.00 H new ATOM 0 HG11 VAL A 200 -10.442 2.424 -0.218 1.00 0.00 H new ATOM 0 HG12 VAL A 200 -9.134 1.566 -1.066 1.00 0.00 H new ATOM 0 HG13 VAL A 200 -9.111 3.342 -0.961 1.00 0.00 H new ATOM 0 HG21 VAL A 200 -12.132 3.691 -1.487 1.00 0.00 H new ATOM 0 HG22 VAL A 200 -10.880 4.669 -2.289 1.00 0.00 H new ATOM 0 HG23 VAL A 200 -12.060 3.762 -3.264 1.00 0.00 H new ATOM 518 N VAL B 19 -1.853 1.299 5.217 1.00 0.00 N ATOM 519 CA VAL B 19 -2.173 -0.121 5.284 1.00 0.00 C ATOM 520 C VAL B 19 -3.599 -0.388 4.816 1.00 0.00 C ATOM 521 O VAL B 19 -4.563 -0.076 5.514 1.00 0.00 O ATOM 522 CB VAL B 19 -1.999 -0.675 6.709 1.00 0.00 C ATOM 523 CG1 VAL B 19 -2.156 -2.188 6.716 1.00 0.00 C ATOM 524 CG2 VAL B 19 -0.646 -0.272 7.277 1.00 0.00 C ATOM 0 HA VAL B 19 -1.475 -0.630 4.620 1.00 0.00 H new ATOM 0 HB VAL B 19 -2.776 -0.248 7.342 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -2.030 -2.562 7.732 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -3.149 -2.452 6.353 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -1.402 -2.635 6.068 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -0.541 -0.673 8.285 1.00 0.00 H new ATOM 0 HG22 VAL B 19 0.147 -0.669 6.644 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -0.574 0.815 7.309 1.00 0.00 H new ATOM 534 N CYS B 20 -3.722 -0.971 3.629 1.00 0.00 N ATOM 535 CA CYS B 20 -5.025 -1.290 3.056 1.00 0.00 C ATOM 536 C CYS B 20 -5.844 -2.149 4.016 1.00 0.00 C ATOM 537 O CYS B 20 -5.720 -3.374 4.032 1.00 0.00 O ATOM 538 CB CYS B 20 -4.840 -2.007 1.723 1.00 0.00 C ATOM 539 SG CYS B 20 -6.394 -2.375 0.837 1.00 0.00 S ATOM 0 H CYS B 20 -2.931 -1.234 3.042 1.00 0.00 H new ATOM 0 HA CYS B 20 -5.570 -0.361 2.888 1.00 0.00 H new ATOM 0 HB2 CYS B 20 -4.207 -1.395 1.081 1.00 0.00 H new ATOM 0 HB3 CYS B 20 -4.307 -2.941 1.899 1.00 0.00 H new ATOM 0 HG CYS B 20 -7.383 -1.773 1.427 1.00 0.00 H new ATOM 544 N GLU B 21 -6.677 -1.492 4.819 1.00 0.00 N ATOM 545 CA GLU B 21 -7.518 -2.180 5.794 1.00 0.00 C ATOM 546 C GLU B 21 -8.350 -3.283 5.142 1.00 0.00 C ATOM 547 O GLU B 21 -8.781 -4.222 5.810 1.00 0.00 O ATOM 548 CB GLU B 21 -8.441 -1.180 6.492 1.00 0.00 C ATOM 549 CG GLU B 21 -9.439 -0.520 5.555 1.00 0.00 C ATOM 550 CD GLU B 21 -9.671 0.941 5.887 1.00 0.00 C ATOM 551 OE1 GLU B 21 -8.690 1.714 5.879 1.00 0.00 O ATOM 552 OE2 GLU B 21 -10.833 1.313 6.153 1.00 0.00 O ATOM 0 H GLU B 21 -6.788 -0.478 4.813 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.860 -2.644 6.529 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -8.984 -1.692 7.286 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.835 -0.408 6.967 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -9.079 -0.603 4.530 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -10.387 -1.055 5.604 1.00 0.00 H new ATOM 559 N ASN B 22 -8.578 -3.165 3.837 1.00 0.00 N ATOM 560 CA ASN B 22 -9.363 -4.155 3.106 1.00 0.00 C ATOM 561 C ASN B 22 -8.796 -5.556 3.313 1.00 0.00 C ATOM 562 O ASN B 22 -9.541 -6.523 3.469 1.00 0.00 O ATOM 563 CB ASN B 22 -9.390 -3.821 1.612 1.00 0.00 C ATOM 564 CG ASN B 22 -9.673 -2.354 1.348 1.00 0.00 C ATOM 565 OD1 ASN B 22 -9.086 -1.473 1.974 1.00 0.00 O ATOM 566 ND2 ASN B 22 -10.578 -2.086 0.413 1.00 0.00 N ATOM 0 H ASN B 22 -8.231 -2.395 3.265 1.00 0.00 H new ATOM 0 HA ASN B 22 -10.382 -4.130 3.493 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -8.432 -4.089 1.166 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -10.151 -4.428 1.121 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -10.810 -1.118 0.190 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -11.041 -2.848 -0.082 1.00 0.00 H new ATOM 573 N CYS B 23 -7.471 -5.655 3.310 1.00 0.00 N ATOM 574 CA CYS B 23 -6.800 -6.939 3.495 1.00 0.00 C ATOM 575 C CYS B 23 -5.768 -6.880 4.624 1.00 0.00 C ATOM 576 O CYS B 23 -5.162 -7.896 4.967 1.00 0.00 O ATOM 577 CB CYS B 23 -6.126 -7.377 2.193 1.00 0.00 C ATOM 578 SG CYS B 23 -5.325 -6.025 1.270 1.00 0.00 S ATOM 0 H CYS B 23 -6.840 -4.864 3.182 1.00 0.00 H new ATOM 0 HA CYS B 23 -7.559 -7.670 3.773 1.00 0.00 H new ATOM 0 HB2 CYS B 23 -5.379 -8.137 2.422 1.00 0.00 H new ATOM 0 HB3 CYS B 23 -6.872 -7.847 1.552 1.00 0.00 H new ATOM 0 HG CYS B 23 -6.075 -5.682 0.265 1.00 0.00 H new ATOM 583 N HIS B 24 -5.569 -5.691 5.197 1.00 0.00 N ATOM 584 CA HIS B 24 -4.608 -5.508 6.288 1.00 0.00 C ATOM 585 C HIS B 24 -3.170 -5.444 5.770 1.00 0.00 C ATOM 586 O HIS B 24 -2.233 -5.250 6.544 1.00 0.00 O ATOM 587 CB HIS B 24 -4.737 -6.620 7.324 1.00 0.00 C ATOM 588 CG HIS B 24 -6.150 -7.045 7.584 1.00 0.00 C ATOM 589 ND1 HIS B 24 -6.574 -8.354 7.486 1.00 0.00 N ATOM 590 CD2 HIS B 24 -7.240 -6.325 7.944 1.00 0.00 C ATOM 591 CE1 HIS B 24 -7.861 -8.420 7.773 1.00 0.00 C ATOM 592 NE2 HIS B 24 -8.290 -7.204 8.054 1.00 0.00 N ATOM 0 H HIS B 24 -6.060 -4.840 4.924 1.00 0.00 H new ATOM 0 HA HIS B 24 -4.842 -4.555 6.762 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -4.164 -7.484 6.989 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -4.290 -6.285 8.260 1.00 0.00 H new ATOM 0 HD2 HIS B 24 -7.276 -5.259 8.113 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -8.461 -9.318 7.777 1.00 0.00 H new ATOM 0 HE2 HIS B 24 -9.246 -6.957 8.311 1.00 0.00 H new ATOM 601 N TYR B 25 -3.002 -5.598 4.459 1.00 0.00 N ATOM 602 CA TYR B 25 -1.693 -5.550 3.840 1.00 0.00 C ATOM 603 C TYR B 25 -1.281 -4.107 3.565 1.00 0.00 C ATOM 604 O TYR B 25 -2.129 -3.247 3.325 1.00 0.00 O ATOM 605 CB TYR B 25 -1.729 -6.331 2.542 1.00 0.00 C ATOM 606 CG TYR B 25 -1.723 -7.832 2.733 1.00 0.00 C ATOM 607 CD1 TYR B 25 -0.871 -8.432 3.651 1.00 0.00 C ATOM 608 CD2 TYR B 25 -2.572 -8.647 1.995 1.00 0.00 C ATOM 609 CE1 TYR B 25 -0.864 -9.802 3.827 1.00 0.00 C ATOM 610 CE2 TYR B 25 -2.573 -10.018 2.167 1.00 0.00 C ATOM 611 CZ TYR B 25 -1.716 -10.590 3.083 1.00 0.00 C ATOM 612 OH TYR B 25 -1.712 -11.956 3.257 1.00 0.00 O ATOM 0 H TYR B 25 -3.768 -5.758 3.805 1.00 0.00 H new ATOM 0 HA TYR B 25 -0.962 -5.992 4.518 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -2.621 -6.049 1.983 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -0.870 -6.048 1.934 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -0.203 -7.818 4.237 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -3.242 -8.202 1.275 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -0.194 -10.254 4.544 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -3.241 -10.638 1.587 1.00 0.00 H new ATOM 0 HH TYR B 25 -2.371 -12.364 2.658 1.00 0.00 H new ATOM 622 N PRO B 26 0.028 -3.819 3.597 1.00 0.00 N ATOM 623 CA PRO B 26 0.541 -2.472 3.352 1.00 0.00 C ATOM 624 C PRO B 26 0.581 -2.119 1.868 1.00 0.00 C ATOM 625 O PRO B 26 1.489 -2.534 1.149 1.00 0.00 O ATOM 626 CB PRO B 26 1.956 -2.537 3.922 1.00 0.00 C ATOM 627 CG PRO B 26 2.367 -3.958 3.738 1.00 0.00 C ATOM 628 CD PRO B 26 1.112 -4.781 3.879 1.00 0.00 C ATOM 0 HA PRO B 26 -0.089 -1.706 3.804 1.00 0.00 H new ATOM 0 HB2 PRO B 26 2.627 -1.858 3.396 1.00 0.00 H new ATOM 0 HB3 PRO B 26 1.974 -2.252 4.974 1.00 0.00 H new ATOM 0 HG2 PRO B 26 2.823 -4.108 2.759 1.00 0.00 H new ATOM 0 HG3 PRO B 26 3.108 -4.248 4.482 1.00 0.00 H new ATOM 0 HD2 PRO B 26 1.099 -5.615 3.177 1.00 0.00 H new ATOM 0 HD3 PRO B 26 1.021 -5.204 4.879 1.00 0.00 H new ATOM 636 N ILE B 27 -0.400 -1.341 1.418 1.00 0.00 N ATOM 637 CA ILE B 27 -0.456 -0.928 0.021 1.00 0.00 C ATOM 638 C ILE B 27 0.699 0.014 -0.310 1.00 0.00 C ATOM 639 O ILE B 27 0.674 1.197 0.029 1.00 0.00 O ATOM 640 CB ILE B 27 -1.820 -0.270 -0.330 1.00 0.00 C ATOM 641 CG1 ILE B 27 -2.779 -1.323 -0.880 1.00 0.00 C ATOM 642 CG2 ILE B 27 -1.655 0.876 -1.326 1.00 0.00 C ATOM 643 CD1 ILE B 27 -4.121 -0.763 -1.305 1.00 0.00 C ATOM 0 H ILE B 27 -1.161 -0.987 1.997 1.00 0.00 H new ATOM 0 HA ILE B 27 -0.358 -1.825 -0.590 1.00 0.00 H new ATOM 0 HB ILE B 27 -2.236 0.152 0.585 1.00 0.00 H new ATOM 0 HG12 ILE B 27 -2.314 -1.814 -1.734 1.00 0.00 H new ATOM 0 HG13 ILE B 27 -2.939 -2.088 -0.120 1.00 0.00 H new ATOM 0 HG21 ILE B 27 -2.630 1.310 -1.546 1.00 0.00 H new ATOM 0 HG22 ILE B 27 -1.006 1.640 -0.897 1.00 0.00 H new ATOM 0 HG23 ILE B 27 -1.210 0.497 -2.246 1.00 0.00 H new ATOM 0 HD11 ILE B 27 -4.748 -1.570 -1.685 1.00 0.00 H new ATOM 0 HD12 ILE B 27 -4.608 -0.297 -0.449 1.00 0.00 H new ATOM 0 HD13 ILE B 27 -3.973 -0.019 -2.088 1.00 0.00 H new ATOM 655 N VAL B 28 1.715 -0.534 -0.969 1.00 0.00 N ATOM 656 CA VAL B 28 2.890 0.229 -1.352 1.00 0.00 C ATOM 657 C VAL B 28 2.904 0.356 -2.870 1.00 0.00 C ATOM 658 O VAL B 28 2.298 -0.441 -3.587 1.00 0.00 O ATOM 659 CB VAL B 28 4.202 -0.441 -0.939 1.00 0.00 C ATOM 660 CG1 VAL B 28 5.207 0.564 -0.394 1.00 0.00 C ATOM 661 CG2 VAL B 28 3.983 -1.606 0.018 1.00 0.00 C ATOM 0 H VAL B 28 1.744 -1.514 -1.250 1.00 0.00 H new ATOM 0 HA VAL B 28 2.827 1.192 -0.845 1.00 0.00 H new ATOM 0 HB VAL B 28 4.634 -0.863 -1.846 1.00 0.00 H new ATOM 0 HG11 VAL B 28 6.124 0.046 -0.113 1.00 0.00 H new ATOM 0 HG12 VAL B 28 5.430 1.307 -1.160 1.00 0.00 H new ATOM 0 HG13 VAL B 28 4.788 1.060 0.481 1.00 0.00 H new ATOM 0 HG21 VAL B 28 4.945 -2.047 0.280 1.00 0.00 H new ATOM 0 HG22 VAL B 28 3.490 -1.247 0.921 1.00 0.00 H new ATOM 0 HG23 VAL B 28 3.358 -2.359 -0.462 1.00 0.00 H new ATOM 671 N PRO B 29 3.604 1.359 -3.357 1.00 0.00 N ATOM 672 CA PRO B 29 3.746 1.646 -4.768 1.00 0.00 C ATOM 673 C PRO B 29 4.952 0.944 -5.383 1.00 0.00 C ATOM 674 O PRO B 29 6.023 1.533 -5.520 1.00 0.00 O ATOM 675 CB PRO B 29 3.937 3.162 -4.771 1.00 0.00 C ATOM 676 CG PRO B 29 4.545 3.490 -3.435 1.00 0.00 C ATOM 677 CD PRO B 29 4.343 2.288 -2.539 1.00 0.00 C ATOM 0 HA PRO B 29 2.898 1.300 -5.359 1.00 0.00 H new ATOM 0 HB2 PRO B 29 4.589 3.474 -5.587 1.00 0.00 H new ATOM 0 HB3 PRO B 29 2.986 3.678 -4.907 1.00 0.00 H new ATOM 0 HG2 PRO B 29 5.606 3.716 -3.541 1.00 0.00 H new ATOM 0 HG3 PRO B 29 4.073 4.373 -3.005 1.00 0.00 H new ATOM 0 HD2 PRO B 29 5.295 1.866 -2.218 1.00 0.00 H new ATOM 0 HD3 PRO B 29 3.791 2.552 -1.637 1.00 0.00 H new