USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 180 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 13 CYS SG : rot 152:sc= 0.817 USER MOD Set 1.2: A 16 CYS SG : rot -41:sc= 0.486 USER MOD Set 1.3: A 18 CYS SG : rot 106:sc= 0.185 USER MOD Set 1.4: A 29 HIS : no HE2:sc= -4.78! K(o=-3.2!,f=-4.9) USER MOD Set 1.5: A 33 THR OG1 : rot -165:sc= 0.269 USER MOD Set 1.6: A 34 HIS : no HD1:sc= -0.211 K(o=-3.2,f=-7) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -103:sc= 0.448 USER MOD Single : A 27 LYS NZ :NH3+ -128:sc= 0 (180deg=-1.82) USER MOD Single : A 30 THR OG1 : rot 82:sc= 0.233 USER MOD Single : A 32 GLN : amide:sc= -1.76! C(o=-1.8!,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.351 -10.662 -0.110 1.00 0.00 N ATOM 98 CA PHE A 11 -2.906 -9.321 0.251 1.00 0.00 C ATOM 99 C PHE A 11 -1.901 -9.372 1.398 1.00 0.00 C ATOM 100 O PHE A 11 -2.193 -9.899 2.471 1.00 0.00 O ATOM 101 CB PHE A 11 -4.103 -8.453 0.645 1.00 0.00 C ATOM 102 CG PHE A 11 -5.241 -8.521 -0.334 1.00 0.00 C ATOM 103 CD1 PHE A 11 -5.080 -8.072 -1.635 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.470 -9.034 0.047 1.00 0.00 C ATOM 105 CE1 PHE A 11 -6.126 -8.133 -2.537 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.519 -9.097 -0.851 1.00 0.00 C ATOM 107 CZ PHE A 11 -7.346 -8.647 -2.145 1.00 0.00 C ATOM 0 HA PHE A 11 -2.417 -8.881 -0.618 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.460 -8.764 1.627 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.776 -7.417 0.738 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.128 -7.670 -1.948 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.610 -9.389 1.057 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.989 -7.779 -3.548 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.473 -9.498 -0.541 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.163 -8.697 -2.849 1.00 0.00 H new ATOM 117 N PHE A 12 -0.715 -8.821 1.162 1.00 0.00 N ATOM 118 CA PHE A 12 0.335 -8.804 2.173 1.00 0.00 C ATOM 119 C PHE A 12 0.992 -7.429 2.252 1.00 0.00 C ATOM 120 O PHE A 12 1.429 -6.878 1.241 1.00 0.00 O ATOM 121 CB PHE A 12 1.389 -9.868 1.862 1.00 0.00 C ATOM 122 CG PHE A 12 2.210 -9.560 0.643 1.00 0.00 C ATOM 123 CD1 PHE A 12 1.634 -9.576 -0.618 1.00 0.00 C ATOM 124 CD2 PHE A 12 3.557 -9.256 0.756 1.00 0.00 C ATOM 125 CE1 PHE A 12 2.388 -9.294 -1.742 1.00 0.00 C ATOM 126 CE2 PHE A 12 4.315 -8.973 -0.364 1.00 0.00 C ATOM 127 CZ PHE A 12 3.729 -8.991 -1.615 1.00 0.00 C ATOM 0 H PHE A 12 -0.457 -8.380 0.279 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.121 -9.025 3.138 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.053 -9.972 2.720 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.894 -10.829 1.723 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.585 -9.811 -0.723 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.020 -9.240 1.732 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.928 -9.311 -2.719 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.364 -8.738 -0.262 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.319 -8.768 -2.492 1.00 0.00 H new ATOM 137 N CYS A 13 1.058 -6.879 3.460 1.00 0.00 N ATOM 138 CA CYS A 13 1.660 -5.569 3.673 1.00 0.00 C ATOM 139 C CYS A 13 3.056 -5.506 3.061 1.00 0.00 C ATOM 140 O CYS A 13 3.869 -6.409 3.251 1.00 0.00 O ATOM 141 CB CYS A 13 1.732 -5.255 5.169 1.00 0.00 C ATOM 142 SG CYS A 13 2.547 -3.673 5.558 1.00 0.00 S ATOM 0 H CYS A 13 0.701 -7.321 4.307 1.00 0.00 H new ATOM 0 HA CYS A 13 1.033 -4.824 3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.721 -5.240 5.575 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.266 -6.060 5.673 1.00 0.00 H new ATOM 0 HG CYS A 13 2.075 -3.205 6.675 1.00 0.00 H new ATOM 147 N ASN A 14 3.326 -4.432 2.326 1.00 0.00 N ATOM 148 CA ASN A 14 4.624 -4.250 1.686 1.00 0.00 C ATOM 149 C ASN A 14 5.727 -4.092 2.728 1.00 0.00 C ATOM 150 O ASN A 14 6.761 -4.754 2.655 1.00 0.00 O ATOM 151 CB ASN A 14 4.595 -3.027 0.767 1.00 0.00 C ATOM 152 CG ASN A 14 3.601 -3.180 -0.368 1.00 0.00 C ATOM 153 OD1 ASN A 14 3.759 -4.041 -1.235 1.00 0.00 O ATOM 154 ND2 ASN A 14 2.570 -2.343 -0.369 1.00 0.00 N ATOM 0 H ASN A 14 2.663 -3.675 2.159 1.00 0.00 H new ATOM 0 HA ASN A 14 4.836 -5.138 1.091 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.341 -2.143 1.352 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.590 -2.862 0.355 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.869 -2.398 -1.108 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.479 -1.645 0.369 1.00 0.00 H new ATOM 161 N GLU A 15 5.497 -3.210 3.696 1.00 0.00 N ATOM 162 CA GLU A 15 6.472 -2.965 4.752 1.00 0.00 C ATOM 163 C GLU A 15 6.752 -4.241 5.541 1.00 0.00 C ATOM 164 O GLU A 15 7.802 -4.864 5.382 1.00 0.00 O ATOM 165 CB GLU A 15 5.971 -1.869 5.695 1.00 0.00 C ATOM 166 CG GLU A 15 6.170 -0.463 5.155 1.00 0.00 C ATOM 167 CD GLU A 15 7.537 0.103 5.491 1.00 0.00 C ATOM 168 OE1 GLU A 15 8.040 -0.181 6.598 1.00 0.00 O ATOM 169 OE2 GLU A 15 8.102 0.830 4.648 1.00 0.00 O ATOM 0 H GLU A 15 4.645 -2.654 3.771 1.00 0.00 H new ATOM 0 HA GLU A 15 7.400 -2.636 4.285 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.910 -2.027 5.891 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.488 -1.959 6.650 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.040 -0.472 4.073 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.400 0.191 5.563 1.00 0.00 H new ATOM 176 N CYS A 16 5.806 -4.623 6.392 1.00 0.00 N ATOM 177 CA CYS A 16 5.950 -5.823 7.207 1.00 0.00 C ATOM 178 C CYS A 16 5.268 -7.016 6.543 1.00 0.00 C ATOM 179 O CYS A 16 4.486 -6.855 5.606 1.00 0.00 O ATOM 180 CB CYS A 16 5.358 -5.593 8.599 1.00 0.00 C ATOM 181 SG CYS A 16 3.536 -5.580 8.639 1.00 0.00 S ATOM 0 H CYS A 16 4.931 -4.119 6.535 1.00 0.00 H new ATOM 0 HA CYS A 16 7.013 -6.042 7.303 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.720 -6.372 9.269 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.726 -4.643 8.986 1.00 0.00 H new ATOM 0 HG CYS A 16 3.084 -4.936 7.604 1.00 0.00 H new ATOM 186 N ASP A 17 5.570 -8.212 7.035 1.00 0.00 N ATOM 187 CA ASP A 17 4.986 -9.433 6.492 1.00 0.00 C ATOM 188 C ASP A 17 3.743 -9.837 7.277 1.00 0.00 C ATOM 189 O ASP A 17 3.840 -10.330 8.402 1.00 0.00 O ATOM 190 CB ASP A 17 6.011 -10.568 6.515 1.00 0.00 C ATOM 191 CG ASP A 17 6.959 -10.516 5.333 1.00 0.00 C ATOM 192 OD1 ASP A 17 6.473 -10.491 4.183 1.00 0.00 O ATOM 193 OD2 ASP A 17 8.188 -10.501 5.558 1.00 0.00 O ATOM 0 H ASP A 17 6.216 -8.362 7.810 1.00 0.00 H new ATOM 0 HA ASP A 17 4.694 -9.239 5.460 1.00 0.00 H new ATOM 0 HB2 ASP A 17 6.585 -10.516 7.440 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.489 -11.525 6.517 1.00 0.00 H new ATOM 198 N CYS A 18 2.576 -9.624 6.679 1.00 0.00 N ATOM 199 CA CYS A 18 1.313 -9.965 7.324 1.00 0.00 C ATOM 200 C CYS A 18 0.313 -10.509 6.308 1.00 0.00 C ATOM 201 O CYS A 18 0.421 -10.240 5.111 1.00 0.00 O ATOM 202 CB CYS A 18 0.728 -8.739 8.027 1.00 0.00 C ATOM 203 SG CYS A 18 1.348 -8.486 9.706 1.00 0.00 S ATOM 0 H CYS A 18 2.478 -9.217 5.749 1.00 0.00 H new ATOM 0 HA CYS A 18 1.509 -10.740 8.065 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.949 -7.853 7.432 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.357 -8.837 8.063 1.00 0.00 H new ATOM 0 HG CYS A 18 2.188 -7.494 9.713 1.00 0.00 H new ATOM 209 N ARG A 19 -0.658 -11.276 6.793 1.00 0.00 N ATOM 210 CA ARG A 19 -1.675 -11.860 5.927 1.00 0.00 C ATOM 211 C ARG A 19 -3.026 -11.185 6.144 1.00 0.00 C ATOM 212 O ARG A 19 -3.354 -10.771 7.256 1.00 0.00 O ATOM 213 CB ARG A 19 -1.796 -13.362 6.188 1.00 0.00 C ATOM 214 CG ARG A 19 -2.683 -14.085 5.187 1.00 0.00 C ATOM 215 CD ARG A 19 -2.803 -15.564 5.517 1.00 0.00 C ATOM 216 NE ARG A 19 -3.236 -16.348 4.363 1.00 0.00 N ATOM 217 CZ ARG A 19 -3.164 -17.674 4.306 1.00 0.00 C ATOM 218 NH1 ARG A 19 -2.678 -18.359 5.332 1.00 0.00 N ATOM 219 NH2 ARG A 19 -3.577 -18.316 3.221 1.00 0.00 N ATOM 0 H ARG A 19 -0.762 -11.507 7.781 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.370 -11.701 4.893 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.801 -13.807 6.167 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.193 -13.517 7.191 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.674 -13.630 5.182 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.273 -13.967 4.184 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.841 -15.937 5.868 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.513 -15.697 6.333 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.614 -15.851 3.557 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.358 -17.868 6.167 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.624 -19.377 5.286 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.950 -17.792 2.429 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.521 -19.334 3.178 1.00 0.00 H new ATOM 233 N PHE A 20 -3.806 -11.076 5.073 1.00 0.00 N ATOM 234 CA PHE A 20 -5.121 -10.450 5.145 1.00 0.00 C ATOM 235 C PHE A 20 -6.106 -11.145 4.210 1.00 0.00 C ATOM 236 O PHE A 20 -5.713 -11.735 3.204 1.00 0.00 O ATOM 237 CB PHE A 20 -5.022 -8.965 4.789 1.00 0.00 C ATOM 238 CG PHE A 20 -4.260 -8.156 5.798 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.811 -7.872 7.037 1.00 0.00 C ATOM 240 CD2 PHE A 20 -2.991 -7.680 5.509 1.00 0.00 C ATOM 241 CE1 PHE A 20 -4.112 -7.126 7.968 1.00 0.00 C ATOM 242 CE2 PHE A 20 -2.287 -6.934 6.435 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.848 -6.658 7.667 1.00 0.00 C ATOM 0 H PHE A 20 -3.550 -11.413 4.145 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.487 -10.548 6.167 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.541 -8.864 3.816 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.027 -8.555 4.691 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.798 -8.238 7.279 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.547 -7.895 4.548 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.554 -6.910 8.929 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.300 -6.567 6.196 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.299 -6.077 8.393 1.00 0.00 H new ATOM 253 N SER A 21 -7.389 -11.070 4.550 1.00 0.00 N ATOM 254 CA SER A 21 -8.431 -11.695 3.744 1.00 0.00 C ATOM 255 C SER A 21 -9.056 -10.685 2.785 1.00 0.00 C ATOM 256 O SER A 21 -9.460 -11.034 1.677 1.00 0.00 O ATOM 257 CB SER A 21 -9.511 -12.295 4.645 1.00 0.00 C ATOM 258 OG SER A 21 -10.307 -13.229 3.936 1.00 0.00 O ATOM 0 H SER A 21 -7.732 -10.583 5.378 1.00 0.00 H new ATOM 0 HA SER A 21 -7.973 -12.492 3.158 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.045 -12.785 5.500 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.143 -11.499 5.039 1.00 0.00 H new ATOM 0 HG SER A 21 -10.989 -13.599 4.535 1.00 0.00 H new ATOM 264 N GLU A 22 -9.130 -9.432 3.223 1.00 0.00 N ATOM 265 CA GLU A 22 -9.706 -8.371 2.404 1.00 0.00 C ATOM 266 C GLU A 22 -8.735 -7.202 2.267 1.00 0.00 C ATOM 267 O GLU A 22 -8.156 -6.744 3.251 1.00 0.00 O ATOM 268 CB GLU A 22 -11.024 -7.885 3.012 1.00 0.00 C ATOM 269 CG GLU A 22 -11.827 -6.988 2.086 1.00 0.00 C ATOM 270 CD GLU A 22 -13.024 -6.362 2.775 1.00 0.00 C ATOM 271 OE1 GLU A 22 -12.826 -5.671 3.796 1.00 0.00 O ATOM 272 OE2 GLU A 22 -14.159 -6.562 2.293 1.00 0.00 O ATOM 0 H GLU A 22 -8.799 -9.127 4.138 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.900 -8.778 1.412 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.630 -8.750 3.282 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.811 -7.344 3.934 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.181 -6.199 1.700 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -12.168 -7.569 1.229 1.00 0.00 H new ATOM 279 N GLU A 23 -8.563 -6.724 1.038 1.00 0.00 N ATOM 280 CA GLU A 23 -7.661 -5.610 0.772 1.00 0.00 C ATOM 281 C GLU A 23 -7.861 -4.493 1.792 1.00 0.00 C ATOM 282 O GLU A 23 -6.902 -4.002 2.386 1.00 0.00 O ATOM 283 CB GLU A 23 -7.886 -5.070 -0.642 1.00 0.00 C ATOM 284 CG GLU A 23 -6.766 -4.169 -1.135 1.00 0.00 C ATOM 285 CD GLU A 23 -6.691 -4.105 -2.648 1.00 0.00 C ATOM 286 OE1 GLU A 23 -7.736 -3.846 -3.282 1.00 0.00 O ATOM 287 OE2 GLU A 23 -5.590 -4.315 -3.198 1.00 0.00 O ATOM 0 H GLU A 23 -9.036 -7.091 0.212 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.638 -5.976 0.855 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.995 -5.909 -1.329 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.824 -4.515 -0.665 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.913 -3.164 -0.740 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -5.815 -4.530 -0.743 1.00 0.00 H new ATOM 294 N ALA A 24 -9.114 -4.096 1.989 1.00 0.00 N ATOM 295 CA ALA A 24 -9.441 -3.039 2.938 1.00 0.00 C ATOM 296 C ALA A 24 -8.651 -3.200 4.232 1.00 0.00 C ATOM 297 O ALA A 24 -8.041 -2.249 4.720 1.00 0.00 O ATOM 298 CB ALA A 24 -10.935 -3.031 3.226 1.00 0.00 C ATOM 0 H ALA A 24 -9.920 -4.491 1.504 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.164 -2.084 2.491 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.164 -2.237 3.936 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.483 -2.859 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.229 -3.992 3.649 1.00 0.00 H new ATOM 304 N SER A 25 -8.668 -4.409 4.784 1.00 0.00 N ATOM 305 CA SER A 25 -7.957 -4.693 6.025 1.00 0.00 C ATOM 306 C SER A 25 -6.511 -4.211 5.945 1.00 0.00 C ATOM 307 O SER A 25 -6.049 -3.452 6.799 1.00 0.00 O ATOM 308 CB SER A 25 -7.990 -6.192 6.325 1.00 0.00 C ATOM 309 OG SER A 25 -7.721 -6.445 7.694 1.00 0.00 O ATOM 0 H SER A 25 -9.166 -5.208 4.391 1.00 0.00 H new ATOM 0 HA SER A 25 -8.457 -4.157 6.832 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.967 -6.597 6.062 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.255 -6.706 5.706 1.00 0.00 H new ATOM 0 HG SER A 25 -6.802 -6.772 7.792 1.00 0.00 H new ATOM 315 N LEU A 26 -5.802 -4.657 4.915 1.00 0.00 N ATOM 316 CA LEU A 26 -4.408 -4.272 4.721 1.00 0.00 C ATOM 317 C LEU A 26 -4.241 -2.759 4.828 1.00 0.00 C ATOM 318 O LEU A 26 -3.406 -2.268 5.589 1.00 0.00 O ATOM 319 CB LEU A 26 -3.909 -4.757 3.359 1.00 0.00 C ATOM 320 CG LEU A 26 -2.403 -4.645 3.118 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.961 -5.622 2.039 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.028 -3.221 2.736 1.00 0.00 C ATOM 0 H LEU A 26 -6.169 -5.286 4.201 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.815 -4.741 5.506 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.200 -5.801 3.238 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.424 -4.191 2.583 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.887 -4.899 4.044 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.887 -5.528 1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.194 -6.640 2.352 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.485 -5.399 1.110 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.953 -3.160 2.568 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.554 -2.938 1.824 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.308 -2.542 3.542 1.00 0.00 H new ATOM 334 N LYS A 27 -5.041 -2.025 4.063 1.00 0.00 N ATOM 335 CA LYS A 27 -4.986 -0.568 4.073 1.00 0.00 C ATOM 336 C LYS A 27 -4.912 -0.037 5.501 1.00 0.00 C ATOM 337 O LYS A 27 -3.890 0.507 5.919 1.00 0.00 O ATOM 338 CB LYS A 27 -6.209 0.014 3.363 1.00 0.00 C ATOM 339 CG LYS A 27 -6.011 0.207 1.869 1.00 0.00 C ATOM 340 CD LYS A 27 -5.719 -1.111 1.171 1.00 0.00 C ATOM 341 CE LYS A 27 -4.985 -0.894 -0.143 1.00 0.00 C ATOM 342 NZ LYS A 27 -4.223 -2.104 -0.559 1.00 0.00 N ATOM 0 H LYS A 27 -5.736 -2.416 3.427 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.085 -0.259 3.542 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.061 -0.646 3.526 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.458 0.974 3.815 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.905 0.658 1.438 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.189 0.901 1.697 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.119 -1.745 1.824 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.654 -1.640 0.984 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.702 -0.631 -0.921 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.301 -0.051 -0.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.238 -1.841 -0.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -4.242 -2.807 0.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.656 -2.511 -1.412 1.00 0.00 H new ATOM 356 N ARG A 28 -6.002 -0.199 6.244 1.00 0.00 N ATOM 357 CA ARG A 28 -6.061 0.265 7.625 1.00 0.00 C ATOM 358 C ARG A 28 -4.786 -0.106 8.378 1.00 0.00 C ATOM 359 O ARG A 28 -4.139 0.749 8.984 1.00 0.00 O ATOM 360 CB ARG A 28 -7.277 -0.333 8.335 1.00 0.00 C ATOM 361 CG ARG A 28 -7.527 0.256 9.714 1.00 0.00 C ATOM 362 CD ARG A 28 -8.374 1.517 9.636 1.00 0.00 C ATOM 363 NE ARG A 28 -8.316 2.293 10.872 1.00 0.00 N ATOM 364 CZ ARG A 28 -8.652 3.576 10.951 1.00 0.00 C ATOM 365 NH1 ARG A 28 -9.068 4.223 9.872 1.00 0.00 N ATOM 366 NH2 ARG A 28 -8.572 4.213 12.112 1.00 0.00 N ATOM 0 H ARG A 28 -6.856 -0.648 5.913 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.153 1.351 7.613 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.161 -0.177 7.717 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.139 -1.410 8.429 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.028 -0.482 10.341 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.574 0.485 10.191 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.031 2.133 8.805 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -9.409 1.246 9.426 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.000 1.824 11.721 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.131 3.736 8.978 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -9.325 5.208 9.936 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.252 3.718 12.944 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -8.830 5.198 12.172 1.00 0.00 H new ATOM 380 N HIS A 29 -4.431 -1.386 8.335 1.00 0.00 N ATOM 381 CA HIS A 29 -3.234 -1.870 9.013 1.00 0.00 C ATOM 382 C HIS A 29 -2.043 -0.960 8.729 1.00 0.00 C ATOM 383 O HIS A 29 -1.299 -0.589 9.638 1.00 0.00 O ATOM 384 CB HIS A 29 -2.915 -3.299 8.572 1.00 0.00 C ATOM 385 CG HIS A 29 -1.461 -3.645 8.667 1.00 0.00 C ATOM 386 ND1 HIS A 29 -0.968 -4.591 9.541 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.391 -3.167 7.990 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.342 -4.679 9.399 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.718 -3.825 8.463 1.00 0.00 N ATOM 0 H HIS A 29 -4.955 -2.106 7.838 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.426 -1.863 10.086 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.487 -3.996 9.185 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.246 -3.435 7.542 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.528 -5.138 10.195 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.406 -2.409 7.221 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.995 -5.337 9.953 1.00 0.00 H new ATOM 397 N THR A 30 -1.866 -0.603 7.460 1.00 0.00 N ATOM 398 CA THR A 30 -0.765 0.262 7.056 1.00 0.00 C ATOM 399 C THR A 30 -0.857 1.623 7.735 1.00 0.00 C ATOM 400 O THR A 30 0.156 2.285 7.963 1.00 0.00 O ATOM 401 CB THR A 30 -0.740 0.463 5.529 1.00 0.00 C ATOM 402 OG1 THR A 30 -1.226 -0.713 4.872 1.00 0.00 O ATOM 403 CG2 THR A 30 0.669 0.773 5.047 1.00 0.00 C ATOM 0 H THR A 30 -2.472 -0.900 6.695 1.00 0.00 H new ATOM 0 HA THR A 30 0.156 -0.233 7.365 1.00 0.00 H new ATOM 0 HB THR A 30 -1.385 1.308 5.285 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.206 -0.701 4.862 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.662 0.911 3.966 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.025 1.685 5.527 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.331 -0.054 5.303 1.00 0.00 H new ATOM 411 N LEU A 31 -2.078 2.037 8.056 1.00 0.00 N ATOM 412 CA LEU A 31 -2.303 3.321 8.711 1.00 0.00 C ATOM 413 C LEU A 31 -2.005 3.231 10.204 1.00 0.00 C ATOM 414 O LEU A 31 -1.278 4.059 10.753 1.00 0.00 O ATOM 415 CB LEU A 31 -3.746 3.781 8.494 1.00 0.00 C ATOM 416 CG LEU A 31 -4.049 4.424 7.141 1.00 0.00 C ATOM 417 CD1 LEU A 31 -4.423 3.364 6.117 1.00 0.00 C ATOM 418 CD2 LEU A 31 -5.162 5.453 7.277 1.00 0.00 C ATOM 0 H LEU A 31 -2.927 1.502 7.873 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.625 4.050 8.268 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.403 2.921 8.620 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.001 4.494 9.278 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.150 4.934 6.794 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.635 3.841 5.160 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.595 2.665 5.998 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.307 2.825 6.458 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.364 5.901 6.304 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -6.064 4.966 7.647 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -4.856 6.230 7.977 1.00 0.00 H new ATOM 430 N GLN A 32 -2.569 2.219 10.855 1.00 0.00 N ATOM 431 CA GLN A 32 -2.362 2.020 12.284 1.00 0.00 C ATOM 432 C GLN A 32 -1.005 1.378 12.554 1.00 0.00 C ATOM 433 O GLN A 32 -0.163 1.950 13.247 1.00 0.00 O ATOM 434 CB GLN A 32 -3.476 1.147 12.866 1.00 0.00 C ATOM 435 CG GLN A 32 -3.659 1.314 14.366 1.00 0.00 C ATOM 436 CD GLN A 32 -2.361 1.159 15.133 1.00 0.00 C ATOM 437 OE1 GLN A 32 -1.763 0.082 15.154 1.00 0.00 O ATOM 438 NE2 GLN A 32 -1.916 2.237 15.768 1.00 0.00 N ATOM 0 H GLN A 32 -3.173 1.524 10.415 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.384 2.997 12.767 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.414 1.387 12.365 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.258 0.101 12.649 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.081 2.298 14.569 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.379 0.578 14.725 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.443 3.109 15.724 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.047 2.193 16.300 1.00 0.00 H new ATOM 447 N THR A 33 -0.798 0.187 12.001 1.00 0.00 N ATOM 448 CA THR A 33 0.456 -0.533 12.183 1.00 0.00 C ATOM 449 C THR A 33 1.650 0.347 11.834 1.00 0.00 C ATOM 450 O THR A 33 2.623 0.419 12.586 1.00 0.00 O ATOM 451 CB THR A 33 0.502 -1.808 11.320 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.751 -2.497 11.396 1.00 0.00 O ATOM 453 CG2 THR A 33 1.622 -2.730 11.777 1.00 0.00 C ATOM 0 H THR A 33 -1.483 -0.299 11.423 1.00 0.00 H new ATOM 0 HA THR A 33 0.510 -0.814 13.235 1.00 0.00 H new ATOM 0 HB THR A 33 0.692 -1.515 10.288 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.644 -3.409 11.053 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.635 -3.624 11.153 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.577 -2.213 11.690 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.457 -3.015 12.816 1.00 0.00 H new ATOM 461 N HIS A 34 1.571 1.017 10.688 1.00 0.00 N ATOM 462 CA HIS A 34 2.647 1.894 10.239 1.00 0.00 C ATOM 463 C HIS A 34 2.172 3.342 10.168 1.00 0.00 C ATOM 464 O HIS A 34 0.997 3.609 9.916 1.00 0.00 O ATOM 465 CB HIS A 34 3.162 1.446 8.872 1.00 0.00 C ATOM 466 CG HIS A 34 3.472 -0.018 8.799 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.027 -0.723 9.845 1.00 0.00 N ATOM 468 CD2 HIS A 34 3.298 -0.910 7.796 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.184 -1.985 9.489 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.749 -2.126 8.250 1.00 0.00 N ATOM 0 H HIS A 34 0.773 0.969 10.054 1.00 0.00 H new ATOM 0 HA HIS A 34 3.460 1.831 10.962 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.417 1.689 8.115 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.061 2.012 8.628 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.882 -0.704 6.821 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.598 -2.769 10.106 1.00 0.00 H new ATOM 0 HE2 HIS A 34 3.748 -2.996 7.717 1.00 0.00 H new