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 107:sc= -3.16 USER MOD Set 1.2: A 196 CYS SG : rot 138:sc= 0.208 USER MOD Set 1.3: B 20 CYS SG : rot -119:sc= -0.547 USER MOD Set 1.4: B 22 ASN : amide:sc= 0 X(o=-4.7,f=-4.7) USER MOD Set 1.5: B 23 CYS SG : rot -107:sc= -1.21 USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 192 3.490 -10.718 1.284 1.00 0.00 N ATOM 90 CA ARG A 192 2.121 -10.665 1.779 1.00 0.00 C ATOM 91 C ARG A 192 1.632 -9.224 1.880 1.00 0.00 C ATOM 92 O ARG A 192 1.355 -8.725 2.971 1.00 0.00 O ATOM 93 CB ARG A 192 2.024 -11.346 3.139 1.00 0.00 C ATOM 94 CG ARG A 192 0.671 -11.986 3.409 1.00 0.00 C ATOM 95 CD ARG A 192 0.478 -12.282 4.889 1.00 0.00 C ATOM 96 NE ARG A 192 -0.678 -11.579 5.440 1.00 0.00 N ATOM 97 CZ ARG A 192 -0.884 -11.401 6.743 1.00 0.00 C ATOM 98 NH1 ARG A 192 -0.017 -11.872 7.631 1.00 0.00 N ATOM 99 NH2 ARG A 192 -1.960 -10.747 7.159 1.00 0.00 N ATOM 0 HA ARG A 192 1.484 -11.194 1.070 1.00 0.00 H new ATOM 0 HB2 ARG A 192 2.798 -12.111 3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 192 2.231 -10.612 3.918 1.00 0.00 H new ATOM 0 HG2 ARG A 192 -0.122 -11.322 3.063 1.00 0.00 H new ATOM 0 HG3 ARG A 192 0.584 -12.910 2.838 1.00 0.00 H new ATOM 0 HD2 ARG A 192 0.351 -13.355 5.031 1.00 0.00 H new ATOM 0 HD3 ARG A 192 1.374 -11.992 5.437 1.00 0.00 H new ATOM 0 HE ARG A 192 -1.367 -11.203 4.789 1.00 0.00 H new ATOM 0 HH11 ARG A 192 0.813 -12.374 7.316 1.00 0.00 H new ATOM 0 HH12 ARG A 192 -0.181 -11.732 8.628 1.00 0.00 H new ATOM 0 HH21 ARG A 192 -2.628 -10.381 6.481 1.00 0.00 H new ATOM 0 HH22 ARG A 192 -2.119 -10.610 8.157 1.00 0.00 H new ATOM 113 N VAL A 193 1.528 -8.557 0.735 1.00 0.00 N ATOM 114 CA VAL A 193 1.074 -7.173 0.695 1.00 0.00 C ATOM 115 C VAL A 193 -0.255 -7.047 -0.046 1.00 0.00 C ATOM 116 O VAL A 193 -0.843 -8.043 -0.466 1.00 0.00 O ATOM 117 CB VAL A 193 2.117 -6.256 0.026 1.00 0.00 C ATOM 118 CG1 VAL A 193 3.365 -6.146 0.889 1.00 0.00 C ATOM 119 CG2 VAL A 193 2.465 -6.767 -1.364 1.00 0.00 C ATOM 0 H VAL A 193 1.752 -8.954 -0.178 1.00 0.00 H new ATOM 0 HA VAL A 193 0.937 -6.857 1.729 1.00 0.00 H new ATOM 0 HB VAL A 193 1.685 -5.260 -0.076 1.00 0.00 H new ATOM 0 HG11 VAL A 193 4.089 -5.495 0.400 1.00 0.00 H new ATOM 0 HG12 VAL A 193 3.100 -5.729 1.861 1.00 0.00 H new ATOM 0 HG13 VAL A 193 3.801 -7.136 1.026 1.00 0.00 H new ATOM 0 HG21 VAL A 193 3.203 -6.107 -1.820 1.00 0.00 H new ATOM 0 HG22 VAL A 193 2.876 -7.774 -1.289 1.00 0.00 H new ATOM 0 HG23 VAL A 193 1.566 -6.787 -1.980 1.00 0.00 H new ATOM 129 N CYS A 194 -0.732 -5.813 -0.168 1.00 0.00 N ATOM 130 CA CYS A 194 -2.008 -5.522 -0.817 1.00 0.00 C ATOM 131 C CYS A 194 -2.184 -6.244 -2.148 1.00 0.00 C ATOM 132 O CYS A 194 -1.391 -6.076 -3.076 1.00 0.00 O ATOM 133 CB CYS A 194 -2.148 -4.018 -1.028 1.00 0.00 C ATOM 134 SG CYS A 194 -3.683 -3.526 -1.875 1.00 0.00 S ATOM 0 H CYS A 194 -0.246 -4.986 0.179 1.00 0.00 H new ATOM 0 HA CYS A 194 -2.789 -5.889 -0.152 1.00 0.00 H new ATOM 0 HB2 CYS A 194 -2.105 -3.520 -0.059 1.00 0.00 H new ATOM 0 HB3 CYS A 194 -1.296 -3.662 -1.607 1.00 0.00 H new ATOM 0 HG CYS A 194 -4.492 -2.972 -1.021 1.00 0.00 H new ATOM 139 N LYS A 195 -3.275 -6.998 -2.244 1.00 0.00 N ATOM 140 CA LYS A 195 -3.630 -7.697 -3.459 1.00 0.00 C ATOM 141 C LYS A 195 -5.100 -7.441 -3.749 1.00 0.00 C ATOM 142 O LYS A 195 -5.939 -8.336 -3.645 1.00 0.00 O ATOM 143 CB LYS A 195 -3.368 -9.193 -3.334 1.00 0.00 C ATOM 144 CG LYS A 195 -2.226 -9.544 -2.395 1.00 0.00 C ATOM 145 CD LYS A 195 -1.992 -11.046 -2.336 1.00 0.00 C ATOM 146 CE LYS A 195 -0.879 -11.477 -3.279 1.00 0.00 C ATOM 147 NZ LYS A 195 0.199 -12.216 -2.565 1.00 0.00 N ATOM 0 H LYS A 195 -3.933 -7.137 -1.477 1.00 0.00 H new ATOM 0 HA LYS A 195 -3.014 -7.327 -4.279 1.00 0.00 H new ATOM 0 HB2 LYS A 195 -4.277 -9.683 -2.983 1.00 0.00 H new ATOM 0 HB3 LYS A 195 -3.149 -9.597 -4.322 1.00 0.00 H new ATOM 0 HG2 LYS A 195 -1.315 -9.046 -2.727 1.00 0.00 H new ATOM 0 HG3 LYS A 195 -2.448 -9.170 -1.395 1.00 0.00 H new ATOM 0 HD2 LYS A 195 -1.738 -11.335 -1.316 1.00 0.00 H new ATOM 0 HD3 LYS A 195 -2.913 -11.569 -2.596 1.00 0.00 H new ATOM 0 HE2 LYS A 195 -1.293 -12.109 -4.065 1.00 0.00 H new ATOM 0 HE3 LYS A 195 -0.456 -10.599 -3.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 0.938 -12.492 -3.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 0.612 -11.605 -1.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 -0.199 -13.068 -2.121 1.00 0.00 H new ATOM 161 N CYS A 196 -5.394 -6.205 -4.106 1.00 0.00 N ATOM 162 CA CYS A 196 -6.762 -5.792 -4.411 1.00 0.00 C ATOM 163 C CYS A 196 -6.990 -5.725 -5.921 1.00 0.00 C ATOM 164 O CYS A 196 -6.158 -5.195 -6.657 1.00 0.00 O ATOM 165 CB CYS A 196 -7.068 -4.426 -3.787 1.00 0.00 C ATOM 166 SG CYS A 196 -7.300 -4.454 -1.976 1.00 0.00 S ATOM 0 H CYS A 196 -4.702 -5.461 -4.194 1.00 0.00 H new ATOM 0 HA CYS A 196 -7.434 -6.538 -3.986 1.00 0.00 H new ATOM 0 HB2 CYS A 196 -6.254 -3.741 -4.026 1.00 0.00 H new ATOM 0 HB3 CYS A 196 -7.969 -4.023 -4.250 1.00 0.00 H new ATOM 0 HG CYS A 196 -6.694 -3.434 -1.445 1.00 0.00 H new ATOM 171 N PRO A 197 -8.130 -6.255 -6.404 1.00 0.00 N ATOM 172 CA PRO A 197 -8.466 -6.244 -7.824 1.00 0.00 C ATOM 173 C PRO A 197 -9.191 -4.965 -8.236 1.00 0.00 C ATOM 174 O PRO A 197 -9.963 -4.954 -9.195 1.00 0.00 O ATOM 175 CB PRO A 197 -9.390 -7.449 -7.951 1.00 0.00 C ATOM 176 CG PRO A 197 -10.110 -7.506 -6.643 1.00 0.00 C ATOM 177 CD PRO A 197 -9.186 -6.905 -5.606 1.00 0.00 C ATOM 0 HA PRO A 197 -7.586 -6.285 -8.465 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -10.085 -7.331 -8.782 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -8.827 -8.364 -8.134 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -11.047 -6.951 -6.693 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -10.362 -8.535 -6.386 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.708 -6.187 -4.974 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -8.775 -7.669 -4.947 1.00 0.00 H new ATOM 185 N ARG A 198 -8.932 -3.894 -7.497 1.00 0.00 N ATOM 186 CA ARG A 198 -9.545 -2.595 -7.754 1.00 0.00 C ATOM 187 C ARG A 198 -9.306 -1.664 -6.569 1.00 0.00 C ATOM 188 O ARG A 198 -10.209 -1.416 -5.769 1.00 0.00 O ATOM 189 CB ARG A 198 -11.049 -2.741 -8.011 1.00 0.00 C ATOM 190 CG ARG A 198 -11.730 -3.741 -7.091 1.00 0.00 C ATOM 191 CD ARG A 198 -13.070 -3.223 -6.593 1.00 0.00 C ATOM 192 NE ARG A 198 -13.779 -4.222 -5.795 1.00 0.00 N ATOM 193 CZ ARG A 198 -13.447 -4.546 -4.548 1.00 0.00 C ATOM 194 NH1 ARG A 198 -12.422 -3.952 -3.950 1.00 0.00 N ATOM 195 NH2 ARG A 198 -14.142 -5.467 -3.895 1.00 0.00 N ATOM 0 H ARG A 198 -8.292 -3.900 -6.703 1.00 0.00 H new ATOM 0 HA ARG A 198 -9.086 -2.169 -8.646 1.00 0.00 H new ATOM 0 HB2 ARG A 198 -11.525 -1.768 -7.892 1.00 0.00 H new ATOM 0 HB3 ARG A 198 -11.204 -3.048 -9.045 1.00 0.00 H new ATOM 0 HG2 ARG A 198 -11.878 -4.682 -7.621 1.00 0.00 H new ATOM 0 HG3 ARG A 198 -11.082 -3.953 -6.240 1.00 0.00 H new ATOM 0 HD2 ARG A 198 -12.912 -2.326 -5.995 1.00 0.00 H new ATOM 0 HD3 ARG A 198 -13.687 -2.934 -7.444 1.00 0.00 H new ATOM 0 HE ARG A 198 -14.575 -4.699 -6.219 1.00 0.00 H new ATOM 0 HH11 ARG A 198 -11.883 -3.242 -4.447 1.00 0.00 H new ATOM 0 HH12 ARG A 198 -12.173 -4.205 -2.994 1.00 0.00 H new ATOM 0 HH21 ARG A 198 -14.931 -5.927 -4.349 1.00 0.00 H new ATOM 0 HH22 ARG A 198 -13.887 -5.715 -2.939 1.00 0.00 H new ATOM 209 N PRO A 199 -8.075 -1.144 -6.437 1.00 0.00 N ATOM 210 CA PRO A 199 -7.709 -0.247 -5.337 1.00 0.00 C ATOM 211 C PRO A 199 -8.665 0.934 -5.209 1.00 0.00 C ATOM 212 O PRO A 199 -9.012 1.575 -6.201 1.00 0.00 O ATOM 213 CB PRO A 199 -6.308 0.234 -5.723 1.00 0.00 C ATOM 214 CG PRO A 199 -5.764 -0.849 -6.589 1.00 0.00 C ATOM 215 CD PRO A 199 -6.942 -1.397 -7.346 1.00 0.00 C ATOM 0 HA PRO A 199 -7.750 -0.749 -4.370 1.00 0.00 H new ATOM 0 HB2 PRO A 199 -6.348 1.185 -6.255 1.00 0.00 H new ATOM 0 HB3 PRO A 199 -5.685 0.388 -4.842 1.00 0.00 H new ATOM 0 HG2 PRO A 199 -5.007 -0.462 -7.271 1.00 0.00 H new ATOM 0 HG3 PRO A 199 -5.287 -1.626 -5.991 1.00 0.00 H new ATOM 0 HD2 PRO A 199 -7.074 -0.894 -8.304 1.00 0.00 H new ATOM 0 HD3 PRO A 199 -6.825 -2.460 -7.558 1.00 0.00 H new ATOM 223 N VAL A 200 -9.091 1.214 -3.981 1.00 0.00 N ATOM 224 CA VAL A 200 -10.009 2.316 -3.724 1.00 0.00 C ATOM 225 C VAL A 200 -9.316 3.664 -3.903 1.00 0.00 C ATOM 226 O VAL A 200 -8.123 3.800 -3.631 1.00 0.00 O ATOM 227 CB VAL A 200 -10.601 2.235 -2.302 1.00 0.00 C ATOM 228 CG1 VAL A 200 -9.501 2.337 -1.254 1.00 0.00 C ATOM 229 CG2 VAL A 200 -11.648 3.318 -2.095 1.00 0.00 C ATOM 0 H VAL A 200 -8.815 0.692 -3.149 1.00 0.00 H new ATOM 0 HA VAL A 200 -10.818 2.230 -4.450 1.00 0.00 H new ATOM 0 HB VAL A 200 -11.087 1.266 -2.188 1.00 0.00 H new ATOM 0 HG11 VAL A 200 -9.940 2.278 -0.258 1.00 0.00 H new ATOM 0 HG12 VAL A 200 -8.794 1.518 -1.388 1.00 0.00 H new ATOM 0 HG13 VAL A 200 -8.980 3.288 -1.365 1.00 0.00 H new ATOM 0 HG21 VAL A 200 -12.054 3.244 -1.086 1.00 0.00 H new ATOM 0 HG22 VAL A 200 -11.190 4.298 -2.231 1.00 0.00 H new ATOM 0 HG23 VAL A 200 -12.452 3.190 -2.820 1.00 0.00 H new ATOM 518 N VAL B 19 -1.550 1.123 5.714 1.00 0.00 N ATOM 519 CA VAL B 19 -1.839 -0.278 5.444 1.00 0.00 C ATOM 520 C VAL B 19 -3.264 -0.456 4.936 1.00 0.00 C ATOM 521 O VAL B 19 -4.230 -0.254 5.671 1.00 0.00 O ATOM 522 CB VAL B 19 -1.635 -1.152 6.695 1.00 0.00 C ATOM 523 CG1 VAL B 19 -1.631 -2.624 6.319 1.00 0.00 C ATOM 524 CG2 VAL B 19 -0.343 -0.777 7.407 1.00 0.00 C ATOM 0 HA VAL B 19 -1.138 -0.600 4.674 1.00 0.00 H new ATOM 0 HB VAL B 19 -2.465 -0.973 7.379 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -1.486 -3.228 7.215 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -2.583 -2.884 5.857 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -0.821 -2.818 5.616 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -0.217 -1.406 8.288 1.00 0.00 H new ATOM 0 HG22 VAL B 19 0.500 -0.925 6.732 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -0.385 0.269 7.711 1.00 0.00 H new ATOM 534 N CYS B 20 -3.382 -0.835 3.667 1.00 0.00 N ATOM 535 CA CYS B 20 -4.681 -1.045 3.035 1.00 0.00 C ATOM 536 C CYS B 20 -5.593 -1.898 3.914 1.00 0.00 C ATOM 537 O CYS B 20 -5.542 -3.126 3.875 1.00 0.00 O ATOM 538 CB CYS B 20 -4.484 -1.708 1.677 1.00 0.00 C ATOM 539 SG CYS B 20 -6.011 -1.900 0.693 1.00 0.00 S ATOM 0 H CYS B 20 -2.587 -1.004 3.051 1.00 0.00 H new ATOM 0 HA CYS B 20 -5.162 -0.076 2.901 1.00 0.00 H new ATOM 0 HB2 CYS B 20 -3.769 -1.121 1.101 1.00 0.00 H new ATOM 0 HB3 CYS B 20 -4.040 -2.692 1.829 1.00 0.00 H new ATOM 0 HG CYS B 20 -6.221 -3.162 0.460 1.00 0.00 H new ATOM 544 N GLU B 21 -6.424 -1.230 4.710 1.00 0.00 N ATOM 545 CA GLU B 21 -7.349 -1.916 5.606 1.00 0.00 C ATOM 546 C GLU B 21 -8.273 -2.856 4.839 1.00 0.00 C ATOM 547 O GLU B 21 -8.832 -3.792 5.411 1.00 0.00 O ATOM 548 CB GLU B 21 -8.177 -0.898 6.392 1.00 0.00 C ATOM 549 CG GLU B 21 -8.893 0.113 5.512 1.00 0.00 C ATOM 550 CD GLU B 21 -10.385 -0.139 5.429 1.00 0.00 C ATOM 551 OE1 GLU B 21 -10.779 -1.296 5.173 1.00 0.00 O ATOM 552 OE2 GLU B 21 -11.161 0.821 5.621 1.00 0.00 O ATOM 0 H GLU B 21 -6.475 -0.212 4.752 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.758 -2.514 6.300 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -8.914 -1.429 6.994 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.523 -0.367 7.084 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.719 1.116 5.902 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -8.467 0.082 4.509 1.00 0.00 H new ATOM 559 N ASN B 22 -8.430 -2.608 3.541 1.00 0.00 N ATOM 560 CA ASN B 22 -9.287 -3.440 2.703 1.00 0.00 C ATOM 561 C ASN B 22 -8.881 -4.906 2.808 1.00 0.00 C ATOM 562 O ASN B 22 -9.729 -5.796 2.863 1.00 0.00 O ATOM 563 CB ASN B 22 -9.215 -2.981 1.246 1.00 0.00 C ATOM 564 CG ASN B 22 -10.381 -3.489 0.421 1.00 0.00 C ATOM 565 OD1 ASN B 22 -10.346 -4.603 -0.104 1.00 0.00 O ATOM 566 ND2 ASN B 22 -11.422 -2.674 0.301 1.00 0.00 N ATOM 0 H ASN B 22 -7.976 -1.839 3.048 1.00 0.00 H new ATOM 0 HA ASN B 22 -10.313 -3.336 3.056 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -9.197 -1.892 1.212 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -8.282 -3.330 0.804 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -12.235 -2.962 -0.243 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -11.409 -1.760 0.753 1.00 0.00 H new ATOM 573 N CYS B 23 -7.575 -5.147 2.839 1.00 0.00 N ATOM 574 CA CYS B 23 -7.047 -6.503 2.940 1.00 0.00 C ATOM 575 C CYS B 23 -6.080 -6.643 4.117 1.00 0.00 C ATOM 576 O CYS B 23 -5.597 -7.740 4.401 1.00 0.00 O ATOM 577 CB CYS B 23 -6.343 -6.895 1.639 1.00 0.00 C ATOM 578 SG CYS B 23 -5.195 -5.632 1.001 1.00 0.00 S ATOM 0 H CYS B 23 -6.861 -4.420 2.796 1.00 0.00 H new ATOM 0 HA CYS B 23 -7.889 -7.174 3.113 1.00 0.00 H new ATOM 0 HB2 CYS B 23 -5.792 -7.821 1.802 1.00 0.00 H new ATOM 0 HB3 CYS B 23 -7.097 -7.102 0.879 1.00 0.00 H new ATOM 0 HG CYS B 23 -5.718 -5.056 -0.041 1.00 0.00 H new ATOM 583 N HIS B 24 -5.792 -5.527 4.796 1.00 0.00 N ATOM 584 CA HIS B 24 -4.877 -5.521 5.941 1.00 0.00 C ATOM 585 C HIS B 24 -3.413 -5.510 5.494 1.00 0.00 C ATOM 586 O HIS B 24 -2.515 -5.251 6.296 1.00 0.00 O ATOM 587 CB HIS B 24 -5.139 -6.711 6.855 1.00 0.00 C ATOM 588 CG HIS B 24 -5.354 -6.328 8.287 1.00 0.00 C ATOM 589 ND1 HIS B 24 -4.445 -6.608 9.286 1.00 0.00 N ATOM 590 CD2 HIS B 24 -6.381 -5.680 8.887 1.00 0.00 C ATOM 591 CE1 HIS B 24 -4.904 -6.151 10.438 1.00 0.00 C ATOM 592 NE2 HIS B 24 -6.076 -5.583 10.223 1.00 0.00 N ATOM 0 H HIS B 24 -6.182 -4.612 4.570 1.00 0.00 H new ATOM 0 HA HIS B 24 -5.066 -4.604 6.499 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -6.016 -7.249 6.495 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -4.296 -7.399 6.794 1.00 0.00 H new ATOM 0 HD2 HIS B 24 -7.273 -5.309 8.405 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -4.405 -6.229 11.393 1.00 0.00 H new ATOM 0 HE2 HIS B 24 -6.661 -5.143 10.934 1.00 0.00 H new ATOM 601 N TYR B 25 -3.179 -5.785 4.215 1.00 0.00 N ATOM 602 CA TYR B 25 -1.841 -5.803 3.658 1.00 0.00 C ATOM 603 C TYR B 25 -1.346 -4.381 3.392 1.00 0.00 C ATOM 604 O TYR B 25 -2.113 -3.523 2.956 1.00 0.00 O ATOM 605 CB TYR B 25 -1.856 -6.608 2.370 1.00 0.00 C ATOM 606 CG TYR B 25 -2.698 -7.867 2.430 1.00 0.00 C ATOM 607 CD1 TYR B 25 -2.878 -8.556 3.626 1.00 0.00 C ATOM 608 CD2 TYR B 25 -3.307 -8.370 1.288 1.00 0.00 C ATOM 609 CE1 TYR B 25 -3.641 -9.707 3.677 1.00 0.00 C ATOM 610 CE2 TYR B 25 -4.072 -9.521 1.332 1.00 0.00 C ATOM 611 CZ TYR B 25 -4.235 -10.185 2.529 1.00 0.00 C ATOM 612 OH TYR B 25 -4.995 -11.331 2.578 1.00 0.00 O ATOM 0 H TYR B 25 -3.913 -6.001 3.541 1.00 0.00 H new ATOM 0 HA TYR B 25 -1.159 -6.265 4.372 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -2.227 -5.975 1.564 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -0.832 -6.882 2.115 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -2.414 -8.185 4.528 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -3.181 -7.853 0.348 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -3.771 -10.230 4.613 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -4.539 -9.898 0.434 1.00 0.00 H new ATOM 0 HH TYR B 25 -5.343 -11.531 1.684 1.00 0.00 H new ATOM 622 N PRO B 26 -0.057 -4.109 3.662 1.00 0.00 N ATOM 623 CA PRO B 26 0.529 -2.778 3.462 1.00 0.00 C ATOM 624 C PRO B 26 0.645 -2.391 1.990 1.00 0.00 C ATOM 625 O PRO B 26 1.364 -3.031 1.223 1.00 0.00 O ATOM 626 CB PRO B 26 1.930 -2.889 4.086 1.00 0.00 C ATOM 627 CG PRO B 26 1.933 -4.166 4.859 1.00 0.00 C ATOM 628 CD PRO B 26 0.927 -5.061 4.198 1.00 0.00 C ATOM 0 HA PRO B 26 -0.096 -2.006 3.911 1.00 0.00 H new ATOM 0 HB2 PRO B 26 2.701 -2.897 3.316 1.00 0.00 H new ATOM 0 HB3 PRO B 26 2.137 -2.039 4.736 1.00 0.00 H new ATOM 0 HG2 PRO B 26 2.923 -4.622 4.852 1.00 0.00 H new ATOM 0 HG3 PRO B 26 1.670 -3.990 5.902 1.00 0.00 H new ATOM 0 HD2 PRO B 26 1.378 -5.663 3.409 1.00 0.00 H new ATOM 0 HD3 PRO B 26 0.474 -5.753 4.908 1.00 0.00 H new ATOM 636 N ILE B 27 -0.048 -1.320 1.608 1.00 0.00 N ATOM 637 CA ILE B 27 -0.002 -0.828 0.237 1.00 0.00 C ATOM 638 C ILE B 27 1.239 0.038 0.021 1.00 0.00 C ATOM 639 O ILE B 27 1.302 1.179 0.479 1.00 0.00 O ATOM 640 CB ILE B 27 -1.286 -0.038 -0.133 1.00 0.00 C ATOM 641 CG1 ILE B 27 -2.303 -0.972 -0.784 1.00 0.00 C ATOM 642 CG2 ILE B 27 -0.979 1.140 -1.054 1.00 0.00 C ATOM 643 CD1 ILE B 27 -3.586 -0.283 -1.199 1.00 0.00 C ATOM 0 H ILE B 27 -0.647 -0.778 2.230 1.00 0.00 H new ATOM 0 HA ILE B 27 0.053 -1.695 -0.422 1.00 0.00 H new ATOM 0 HB ILE B 27 -1.707 0.368 0.787 1.00 0.00 H new ATOM 0 HG12 ILE B 27 -1.849 -1.434 -1.661 1.00 0.00 H new ATOM 0 HG13 ILE B 27 -2.542 -1.776 -0.088 1.00 0.00 H new ATOM 0 HG21 ILE B 27 -1.903 1.668 -1.290 1.00 0.00 H new ATOM 0 HG22 ILE B 27 -0.289 1.821 -0.556 1.00 0.00 H new ATOM 0 HG23 ILE B 27 -0.525 0.773 -1.975 1.00 0.00 H new ATOM 0 HD11 ILE B 27 -4.259 -1.010 -1.654 1.00 0.00 H new ATOM 0 HD12 ILE B 27 -4.064 0.155 -0.323 1.00 0.00 H new ATOM 0 HD13 ILE B 27 -3.360 0.503 -1.920 1.00 0.00 H new ATOM 655 N VAL B 28 2.226 -0.519 -0.674 1.00 0.00 N ATOM 656 CA VAL B 28 3.468 0.188 -0.949 1.00 0.00 C ATOM 657 C VAL B 28 3.395 0.767 -2.356 1.00 0.00 C ATOM 658 O VAL B 28 2.637 0.300 -3.206 1.00 0.00 O ATOM 659 CB VAL B 28 4.702 -0.718 -0.891 1.00 0.00 C ATOM 660 CG1 VAL B 28 5.871 -0.042 -0.185 1.00 0.00 C ATOM 661 CG2 VAL B 28 4.394 -2.087 -0.300 1.00 0.00 C ATOM 0 H VAL B 28 2.187 -1.463 -1.058 1.00 0.00 H new ATOM 0 HA VAL B 28 3.573 0.955 -0.182 1.00 0.00 H new ATOM 0 HB VAL B 28 5.007 -0.890 -1.923 1.00 0.00 H new ATOM 0 HG11 VAL B 28 6.725 -0.719 -0.166 1.00 0.00 H new ATOM 0 HG12 VAL B 28 6.141 0.869 -0.719 1.00 0.00 H new ATOM 0 HG13 VAL B 28 5.584 0.208 0.836 1.00 0.00 H new ATOM 0 HG21 VAL B 28 5.303 -2.688 -0.282 1.00 0.00 H new ATOM 0 HG22 VAL B 28 4.018 -1.968 0.716 1.00 0.00 H new ATOM 0 HG23 VAL B 28 3.641 -2.586 -0.910 1.00 0.00 H new ATOM 671 N PRO B 29 4.194 1.787 -2.599 1.00 0.00 N ATOM 672 CA PRO B 29 4.279 2.476 -3.868 1.00 0.00 C ATOM 673 C PRO B 29 5.345 1.880 -4.783 1.00 0.00 C ATOM 674 O PRO B 29 6.401 1.447 -4.321 1.00 0.00 O ATOM 675 CB PRO B 29 4.663 3.891 -3.439 1.00 0.00 C ATOM 676 CG PRO B 29 5.412 3.724 -2.147 1.00 0.00 C ATOM 677 CD PRO B 29 5.108 2.335 -1.626 1.00 0.00 C ATOM 0 HA PRO B 29 3.357 2.415 -4.446 1.00 0.00 H new ATOM 0 HB2 PRO B 29 5.283 4.376 -4.193 1.00 0.00 H new ATOM 0 HB3 PRO B 29 3.779 4.514 -3.304 1.00 0.00 H new ATOM 0 HG2 PRO B 29 6.483 3.849 -2.305 1.00 0.00 H new ATOM 0 HG3 PRO B 29 5.106 4.481 -1.425 1.00 0.00 H new ATOM 0 HD2 PRO B 29 6.013 1.733 -1.545 1.00 0.00 H new ATOM 0 HD3 PRO B 29 4.659 2.371 -0.633 1.00 0.00 H new