USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 440 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 Single : A 12 ASN :FLIP amide:sc= -1.25! C(o=-2.2!,f=-1.2!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0631 F(o=-3.1!,f=-0.063) USER MOD Single : A 21 ASN : amide:sc= -0.0627 K(o=-0.063,f=-1.6!) USER MOD Single : A 22 GLN : amide:sc= -0.0271 K(o=-0.027,f=-1.1) USER MOD Single : A 23 THR OG1 : rot 116:sc= 0.864 USER MOD Single : A 24 SER OG : rot 135:sc= -4.56! USER MOD Single : A 25 TYR OH : rot -179:sc= -4.02! USER MOD Single : A 38 HIS :FLIP no HD1:sc= -0.516 F(o=-3.4!,f=-0.52) USER MOD Single : A 41 HIS : no HD1:sc= -5.36! C(o=-5.4!,f=-5!) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.557 F(o=-4!,f=-0.56) USER MOD Single : A 45 MET CE :methyl -141:sc= -15.8! (180deg=-23.6!) USER MOD Single : A 48 ASN : amide:sc= -0.0117 K(o=-0.012,f=-1.2) USER MOD Single : A 49 GLN : amide:sc= -0.353 X(o=-0.35,f=-0.01) USER MOD Single : A 50 THR OG1 : rot -60:sc= 1.01 USER MOD Single : A 64 CYS SG : rot 8:sc= -0.238 USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N VAL A 5 -3.200 -4.902 21.468 1.00 0.00 N ATOM 67 CA VAL A 5 -2.918 -4.449 20.119 1.00 0.00 C ATOM 68 C VAL A 5 -4.212 -3.942 19.476 1.00 0.00 C ATOM 69 O VAL A 5 -5.124 -4.709 19.194 1.00 0.00 O ATOM 70 CB VAL A 5 -2.318 -5.567 19.255 1.00 0.00 C ATOM 71 CG1 VAL A 5 -2.822 -6.965 19.624 1.00 0.00 C ATOM 72 CG2 VAL A 5 -2.552 -5.310 17.765 1.00 0.00 C ATOM 0 HA VAL A 5 -2.184 -3.646 20.179 1.00 0.00 H new ATOM 0 HB VAL A 5 -1.248 -5.547 19.463 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.356 -7.704 18.972 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.565 -7.182 20.661 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.904 -7.005 19.502 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -2.114 -6.121 17.183 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.623 -5.259 17.568 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.086 -4.367 17.481 1.00 0.00 H new ATOM 82 N ASP A 6 -4.239 -2.610 19.273 1.00 0.00 N ATOM 83 CA ASP A 6 -5.419 -1.895 19.742 1.00 0.00 C ATOM 84 C ASP A 6 -6.706 -2.686 19.437 1.00 0.00 C ATOM 85 O ASP A 6 -7.298 -3.294 20.321 1.00 0.00 O ATOM 86 CB ASP A 6 -5.468 -0.441 19.257 1.00 0.00 C ATOM 87 CG ASP A 6 -6.851 0.162 19.516 1.00 0.00 C ATOM 88 OD1 ASP A 6 -7.556 -0.340 20.390 1.00 0.00 O ATOM 89 OD2 ASP A 6 -7.207 1.126 18.840 1.00 0.00 O ATOM 0 H ASP A 6 -3.514 -2.051 18.823 1.00 0.00 H new ATOM 0 HA ASP A 6 -5.345 -1.823 20.827 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.706 0.146 19.770 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.239 -0.398 18.192 1.00 0.00 H new ATOM 94 N PRO A 7 -7.117 -2.655 18.147 1.00 0.00 N ATOM 95 CA PRO A 7 -6.575 -3.518 17.099 1.00 0.00 C ATOM 96 C PRO A 7 -5.275 -2.975 16.491 1.00 0.00 C ATOM 97 O PRO A 7 -4.335 -3.696 16.178 1.00 0.00 O ATOM 98 CB PRO A 7 -7.644 -3.516 16.002 1.00 0.00 C ATOM 99 CG PRO A 7 -8.679 -2.445 16.372 1.00 0.00 C ATOM 100 CD PRO A 7 -8.273 -1.877 17.734 1.00 0.00 C ATOM 0 HA PRO A 7 -6.345 -4.501 17.510 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.198 -3.299 15.031 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -8.116 -4.495 15.924 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.704 -1.658 15.619 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.679 -2.876 16.417 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -8.028 -0.817 17.661 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -9.085 -1.967 18.455 1.00 0.00 H new ATOM 108 N CYS A 8 -5.324 -1.641 16.357 1.00 0.00 N ATOM 109 CA CYS A 8 -4.248 -0.863 15.779 1.00 0.00 C ATOM 110 C CYS A 8 -2.962 -1.002 16.584 1.00 0.00 C ATOM 111 O CYS A 8 -2.081 -1.787 16.258 1.00 0.00 O ATOM 112 CB CYS A 8 -4.667 0.604 15.700 1.00 0.00 C ATOM 113 SG CYS A 8 -3.262 1.733 15.553 1.00 0.00 S ATOM 0 H CYS A 8 -6.123 -1.080 16.653 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.050 -1.243 14.777 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.328 0.742 14.844 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.241 0.861 16.590 1.00 0.00 H new ATOM 118 N PHE A 9 -2.920 -0.170 17.639 1.00 0.00 N ATOM 119 CA PHE A 9 -1.767 -0.153 18.522 1.00 0.00 C ATOM 120 C PHE A 9 -1.129 -1.540 18.627 1.00 0.00 C ATOM 121 O PHE A 9 -1.765 -2.562 18.408 1.00 0.00 O ATOM 122 CB PHE A 9 -2.217 0.294 19.904 1.00 0.00 C ATOM 123 CG PHE A 9 -1.060 0.391 20.854 1.00 0.00 C ATOM 124 CD1 PHE A 9 -0.076 1.430 20.693 1.00 0.00 C ATOM 125 CD2 PHE A 9 -0.923 -0.555 21.932 1.00 0.00 C ATOM 126 CE1 PHE A 9 1.038 1.523 21.600 1.00 0.00 C ATOM 127 CE2 PHE A 9 0.189 -0.464 22.841 1.00 0.00 C ATOM 128 CZ PHE A 9 1.169 0.575 22.674 1.00 0.00 C ATOM 0 H PHE A 9 -3.662 0.484 17.889 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.026 0.535 18.115 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.712 1.263 19.831 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.952 -0.410 20.294 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.174 2.143 19.888 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.658 -1.336 22.058 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.774 2.303 21.474 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.287 -1.175 23.648 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.004 0.644 23.355 1.00 0.00 H new ATOM 138 N ARG A 10 0.162 -1.479 19.003 1.00 0.00 N ATOM 139 CA ARG A 10 1.109 -2.526 18.648 1.00 0.00 C ATOM 140 C ARG A 10 1.620 -2.480 17.200 1.00 0.00 C ATOM 141 O ARG A 10 2.572 -3.162 16.841 1.00 0.00 O ATOM 142 CB ARG A 10 0.560 -3.888 18.978 1.00 0.00 C ATOM 143 CG ARG A 10 1.511 -4.580 19.928 1.00 0.00 C ATOM 144 CD ARG A 10 2.651 -5.320 19.226 1.00 0.00 C ATOM 145 NE ARG A 10 2.975 -6.533 19.953 1.00 0.00 N ATOM 146 CZ ARG A 10 4.227 -7.015 19.863 1.00 0.00 C ATOM 147 NH1 ARG A 10 5.000 -6.666 18.839 1.00 0.00 N ATOM 148 NH2 ARG A 10 4.690 -7.841 20.797 1.00 0.00 N ATOM 0 H ARG A 10 0.561 -0.716 19.549 1.00 0.00 H new ATOM 0 HA ARG A 10 1.986 -2.326 19.264 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.427 -3.797 19.432 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.440 -4.477 18.069 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.934 -3.840 20.608 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.950 -5.289 20.537 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.362 -5.565 18.204 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.529 -4.677 19.164 1.00 0.00 H new ATOM 0 HE ARG A 10 2.271 -7.008 20.518 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.643 -6.033 18.123 1.00 0.00 H new ATOM 0 HH12 ARG A 10 5.950 -7.031 18.770 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.095 -8.109 21.581 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.640 -8.207 20.729 1.00 0.00 H new ATOM 162 N ALA A 11 0.933 -1.641 16.413 1.00 0.00 N ATOM 163 CA ALA A 11 0.321 -2.163 15.202 1.00 0.00 C ATOM 164 C ALA A 11 1.380 -2.846 14.314 1.00 0.00 C ATOM 165 O ALA A 11 1.995 -3.832 14.702 1.00 0.00 O ATOM 166 CB ALA A 11 -0.434 -1.040 14.477 1.00 0.00 C ATOM 0 H ALA A 11 0.795 -0.645 16.587 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.409 -2.931 15.457 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.891 -1.436 13.570 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.210 -0.642 15.131 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.263 -0.244 14.215 1.00 0.00 H new ATOM 172 N ASN A 12 1.545 -2.283 13.103 1.00 0.00 N ATOM 173 CA ASN A 12 2.634 -1.343 12.912 1.00 0.00 C ATOM 174 C ASN A 12 2.677 -0.896 11.447 1.00 0.00 C ATOM 175 O ASN A 12 3.723 -0.854 10.810 1.00 0.00 O ATOM 176 CB ASN A 12 3.960 -1.993 13.309 1.00 0.00 C ATOM 177 CG ASN A 12 4.450 -1.419 14.641 1.00 0.00 C ATOM 178 OD1 ASN A 12 5.170 -0.292 14.500 1.00 0.00 O flip ATOM 179 ND2 ASN A 12 4.201 -1.961 15.710 1.00 0.00 N flip ATOM 0 H ASN A 12 0.962 -2.459 12.285 1.00 0.00 H new ATOM 0 HA ASN A 12 2.472 -0.470 13.544 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.834 -3.072 13.394 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.706 -1.819 12.533 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.646 -2.817 15.731 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.548 -1.557 16.580 1.00 0.00 H new ATOM 186 N CYS A 13 1.463 -0.569 10.968 1.00 0.00 N ATOM 187 CA CYS A 13 1.211 0.553 10.131 1.00 0.00 C ATOM 188 C CYS A 13 2.289 1.619 10.276 1.00 0.00 C ATOM 189 O CYS A 13 2.626 2.110 11.346 1.00 0.00 O ATOM 190 CB CYS A 13 -0.158 1.033 10.576 1.00 0.00 C ATOM 191 SG CYS A 13 -1.384 -0.291 10.455 1.00 0.00 S ATOM 0 H CYS A 13 0.625 -1.112 11.175 1.00 0.00 H new ATOM 0 HA CYS A 13 1.230 0.306 9.070 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.105 1.391 11.604 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.468 1.877 9.961 1.00 0.00 H new ATOM 196 N GLU A 14 2.776 1.906 9.068 1.00 0.00 N ATOM 197 CA GLU A 14 3.982 2.696 8.903 1.00 0.00 C ATOM 198 C GLU A 14 3.656 4.102 8.378 1.00 0.00 C ATOM 199 O GLU A 14 4.284 5.084 8.755 1.00 0.00 O ATOM 200 CB GLU A 14 4.935 1.978 7.955 1.00 0.00 C ATOM 201 CG GLU A 14 6.191 2.801 7.669 1.00 0.00 C ATOM 202 CD GLU A 14 6.348 3.003 6.161 1.00 0.00 C ATOM 203 OE1 GLU A 14 5.628 3.827 5.601 1.00 0.00 O ATOM 204 OE2 GLU A 14 7.189 2.333 5.563 1.00 0.00 O ATOM 0 H GLU A 14 2.349 1.600 8.194 1.00 0.00 H new ATOM 0 HA GLU A 14 4.460 2.811 9.876 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.221 1.019 8.387 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.421 1.765 7.018 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.125 3.767 8.169 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.068 2.293 8.070 1.00 0.00 H new ATOM 211 N TYR A 15 2.644 4.136 7.491 1.00 0.00 N ATOM 212 CA TYR A 15 1.505 4.971 7.803 1.00 0.00 C ATOM 213 C TYR A 15 0.861 4.455 9.091 1.00 0.00 C ATOM 214 O TYR A 15 1.531 4.056 10.035 1.00 0.00 O ATOM 215 CB TYR A 15 0.538 4.979 6.611 1.00 0.00 C ATOM 216 CG TYR A 15 -0.045 6.345 6.388 1.00 0.00 C ATOM 217 CD1 TYR A 15 -1.206 6.785 7.119 1.00 0.00 C ATOM 218 CD2 TYR A 15 0.564 7.231 5.429 1.00 0.00 C ATOM 219 CE1 TYR A 15 -1.754 8.097 6.893 1.00 0.00 C ATOM 220 CE2 TYR A 15 0.020 8.543 5.201 1.00 0.00 C ATOM 221 CZ TYR A 15 -1.140 8.975 5.933 1.00 0.00 C ATOM 222 OH TYR A 15 -1.664 10.233 5.715 1.00 0.00 O ATOM 0 H TYR A 15 2.602 3.624 6.610 1.00 0.00 H new ATOM 0 HA TYR A 15 1.805 6.005 7.974 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.063 4.655 5.712 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.265 4.263 6.787 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.668 6.127 7.840 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.435 6.908 4.878 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.625 8.422 7.443 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.482 9.203 4.481 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.130 10.697 5.037 1.00 0.00 H new ATOM 232 N GLN A 16 -0.477 4.499 9.060 1.00 0.00 N ATOM 233 CA GLN A 16 -1.182 4.212 10.292 1.00 0.00 C ATOM 234 C GLN A 16 -2.382 3.295 10.066 1.00 0.00 C ATOM 235 O GLN A 16 -2.385 2.448 9.188 1.00 0.00 O ATOM 236 CB GLN A 16 -1.589 5.504 10.988 1.00 0.00 C ATOM 237 CG GLN A 16 -1.550 5.266 12.493 1.00 0.00 C ATOM 238 CD GLN A 16 -2.155 6.455 13.243 1.00 0.00 C ATOM 239 OE1 GLN A 16 -1.476 7.411 13.597 1.00 0.00 O ATOM 240 NE2 GLN A 16 -3.477 6.324 13.455 1.00 0.00 N ATOM 0 H GLN A 16 -1.053 4.717 8.247 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.497 3.673 10.947 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.912 6.313 10.713 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.589 5.805 10.676 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -2.100 4.357 12.737 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -0.520 5.112 12.816 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -3.966 5.492 13.125 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -3.990 7.057 13.945 1.00 0.00 H new ATOM 249 N CYS A 17 -3.385 3.521 10.932 1.00 0.00 N ATOM 250 CA CYS A 17 -4.257 2.417 11.281 1.00 0.00 C ATOM 251 C CYS A 17 -5.643 2.614 10.659 1.00 0.00 C ATOM 252 O CYS A 17 -6.470 3.387 11.126 1.00 0.00 O ATOM 253 CB CYS A 17 -4.362 2.316 12.803 1.00 0.00 C ATOM 254 SG CYS A 17 -2.845 1.678 13.558 1.00 0.00 S ATOM 0 H CYS A 17 -3.596 4.414 11.377 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.839 1.490 10.889 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.584 3.300 13.215 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.196 1.665 13.065 1.00 0.00 H new ATOM 259 N GLN A 18 -5.816 1.847 9.570 1.00 0.00 N ATOM 260 CA GLN A 18 -7.040 1.910 8.795 1.00 0.00 C ATOM 261 C GLN A 18 -8.289 1.928 9.684 1.00 0.00 C ATOM 262 O GLN A 18 -9.207 2.711 9.475 1.00 0.00 O ATOM 263 CB GLN A 18 -7.047 0.731 7.830 1.00 0.00 C ATOM 264 CG GLN A 18 -8.393 0.513 7.138 1.00 0.00 C ATOM 265 CD GLN A 18 -8.397 1.229 5.782 1.00 0.00 C ATOM 266 OE1 GLN A 18 -7.709 2.388 5.788 1.00 0.00 O flip ATOM 267 NE2 GLN A 18 -8.980 0.765 4.810 1.00 0.00 N flip ATOM 0 H GLN A 18 -5.124 1.186 9.219 1.00 0.00 H new ATOM 0 HA GLN A 18 -7.069 2.846 8.236 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.280 0.888 7.072 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -6.777 -0.174 8.374 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -8.573 -0.553 6.998 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.201 0.893 7.764 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -9.479 -0.121 4.890 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -8.966 1.264 3.921 1.00 0.00 H new ATOM 276 N PRO A 19 -8.282 1.026 10.689 1.00 0.00 N ATOM 277 CA PRO A 19 -8.324 -0.417 10.488 1.00 0.00 C ATOM 278 C PRO A 19 -9.387 -0.881 9.483 1.00 0.00 C ATOM 279 O PRO A 19 -10.359 -0.188 9.205 1.00 0.00 O ATOM 280 CB PRO A 19 -8.646 -0.993 11.870 1.00 0.00 C ATOM 281 CG PRO A 19 -8.634 0.168 12.873 1.00 0.00 C ATOM 282 CD PRO A 19 -8.352 1.443 12.079 1.00 0.00 C ATOM 0 HA PRO A 19 -7.376 -0.755 10.070 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -9.620 -1.482 11.863 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.912 -1.748 12.150 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -9.590 0.240 13.391 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.870 0.011 13.635 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -9.140 2.181 12.228 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -7.418 1.905 12.398 1.00 0.00 H new ATOM 290 N LEU A 20 -9.143 -2.109 8.980 1.00 0.00 N ATOM 291 CA LEU A 20 -10.166 -2.748 8.186 1.00 0.00 C ATOM 292 C LEU A 20 -10.626 -4.062 8.800 1.00 0.00 C ATOM 293 O LEU A 20 -10.300 -5.160 8.376 1.00 0.00 O ATOM 294 CB LEU A 20 -9.765 -3.102 6.766 1.00 0.00 C ATOM 295 CG LEU A 20 -11.022 -3.657 6.096 1.00 0.00 C ATOM 296 CD1 LEU A 20 -11.362 -2.869 4.833 1.00 0.00 C ATOM 297 CD2 LEU A 20 -10.885 -5.150 5.791 1.00 0.00 C ATOM 0 H LEU A 20 -8.283 -2.642 9.110 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.946 -1.987 8.166 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.396 -2.225 6.235 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.962 -3.839 6.760 1.00 0.00 H new ATOM 0 HG LEU A 20 -11.846 -3.541 6.800 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.260 -3.284 4.376 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.536 -1.825 5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.533 -2.935 4.129 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -11.797 -5.509 5.315 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -10.040 -5.308 5.121 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.720 -5.697 6.719 1.00 0.00 H new ATOM 309 N ASN A 21 -11.481 -3.822 9.780 1.00 0.00 N ATOM 310 CA ASN A 21 -12.474 -4.796 10.226 1.00 0.00 C ATOM 311 C ASN A 21 -12.575 -5.987 9.262 1.00 0.00 C ATOM 312 O ASN A 21 -13.033 -5.851 8.134 1.00 0.00 O ATOM 313 CB ASN A 21 -13.862 -4.181 10.265 1.00 0.00 C ATOM 314 CG ASN A 21 -14.154 -3.578 11.641 1.00 0.00 C ATOM 315 OD1 ASN A 21 -13.297 -3.502 12.512 1.00 0.00 O ATOM 316 ND2 ASN A 21 -15.426 -3.159 11.763 1.00 0.00 N ATOM 0 H ASN A 21 -11.509 -2.942 10.294 1.00 0.00 H new ATOM 0 HA ASN A 21 -12.147 -5.119 11.215 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.943 -3.408 9.500 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.608 -4.941 10.031 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -15.743 -2.738 12.636 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -16.074 -3.262 10.982 1.00 0.00 H new ATOM 322 N GLN A 22 -12.129 -7.147 9.759 1.00 0.00 N ATOM 323 CA GLN A 22 -12.663 -7.727 10.976 1.00 0.00 C ATOM 324 C GLN A 22 -11.592 -8.617 11.614 1.00 0.00 C ATOM 325 O GLN A 22 -11.540 -9.821 11.391 1.00 0.00 O ATOM 326 CB GLN A 22 -13.894 -8.570 10.636 1.00 0.00 C ATOM 327 CG GLN A 22 -15.184 -7.963 11.188 1.00 0.00 C ATOM 328 CD GLN A 22 -16.333 -8.961 11.026 1.00 0.00 C ATOM 329 OE1 GLN A 22 -16.155 -10.171 11.107 1.00 0.00 O ATOM 330 NE2 GLN A 22 -17.517 -8.368 10.791 1.00 0.00 N ATOM 0 H GLN A 22 -11.391 -7.700 9.324 1.00 0.00 H new ATOM 0 HA GLN A 22 -12.947 -6.937 11.672 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -13.976 -8.669 9.554 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -13.766 -9.575 11.039 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -15.056 -7.708 12.240 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -15.416 -7.037 10.661 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -17.577 -7.351 10.739 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -18.355 -8.935 10.665 1.00 0.00 H new ATOM 339 N THR A 23 -10.748 -7.948 12.420 1.00 0.00 N ATOM 340 CA THR A 23 -9.912 -6.907 11.852 1.00 0.00 C ATOM 341 C THR A 23 -8.907 -7.496 10.860 1.00 0.00 C ATOM 342 O THR A 23 -8.178 -8.439 11.145 1.00 0.00 O ATOM 343 CB THR A 23 -9.205 -6.141 12.971 1.00 0.00 C ATOM 344 OG1 THR A 23 -8.372 -7.020 13.684 1.00 0.00 O ATOM 345 CG2 THR A 23 -10.204 -5.491 13.929 1.00 0.00 C ATOM 0 H THR A 23 -10.637 -8.108 13.421 1.00 0.00 H new ATOM 0 HA THR A 23 -10.542 -6.209 11.301 1.00 0.00 H new ATOM 0 HB THR A 23 -8.613 -5.347 12.516 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.437 -6.750 13.570 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.664 -4.956 14.710 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.833 -4.791 13.379 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.828 -6.261 14.382 1.00 0.00 H new ATOM 353 N SER A 24 -8.937 -6.858 9.674 1.00 0.00 N ATOM 354 CA SER A 24 -7.691 -6.612 8.954 1.00 0.00 C ATOM 355 C SER A 24 -6.511 -6.281 9.863 1.00 0.00 C ATOM 356 O SER A 24 -5.373 -6.689 9.665 1.00 0.00 O ATOM 357 CB SER A 24 -7.870 -5.506 7.944 1.00 0.00 C ATOM 358 OG SER A 24 -6.659 -5.259 7.283 1.00 0.00 O ATOM 0 H SER A 24 -9.782 -6.518 9.214 1.00 0.00 H new ATOM 0 HA SER A 24 -7.453 -7.549 8.451 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.638 -5.783 7.222 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.213 -4.599 8.442 1.00 0.00 H new ATOM 0 HG SER A 24 -6.823 -5.176 6.320 1.00 0.00 H new ATOM 364 N TYR A 25 -6.913 -5.506 10.866 1.00 0.00 N ATOM 365 CA TYR A 25 -6.582 -4.092 10.887 1.00 0.00 C ATOM 366 C TYR A 25 -5.293 -3.783 10.143 1.00 0.00 C ATOM 367 O TYR A 25 -4.271 -4.449 10.252 1.00 0.00 O ATOM 368 CB TYR A 25 -6.453 -3.566 12.312 1.00 0.00 C ATOM 369 CG TYR A 25 -5.497 -4.385 13.130 1.00 0.00 C ATOM 370 CD1 TYR A 25 -4.078 -4.251 12.927 1.00 0.00 C ATOM 371 CD2 TYR A 25 -5.988 -5.306 14.123 1.00 0.00 C ATOM 372 CE1 TYR A 25 -3.154 -5.017 13.722 1.00 0.00 C ATOM 373 CE2 TYR A 25 -5.068 -6.076 14.917 1.00 0.00 C ATOM 374 CZ TYR A 25 -3.651 -5.931 14.716 1.00 0.00 C ATOM 375 OH TYR A 25 -2.766 -6.670 15.474 1.00 0.00 O ATOM 0 H TYR A 25 -7.461 -5.831 11.663 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.409 -3.593 10.382 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -6.113 -2.531 12.287 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.433 -3.569 12.789 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -3.705 -3.572 12.174 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.052 -5.419 14.272 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.090 -4.906 13.573 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.441 -6.762 15.663 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.265 -7.249 16.088 1.00 0.00 H new ATOM 385 N LEU A 26 -5.465 -2.705 9.370 1.00 0.00 N ATOM 386 CA LEU A 26 -4.688 -2.638 8.158 1.00 0.00 C ATOM 387 C LEU A 26 -4.058 -1.250 8.113 1.00 0.00 C ATOM 388 O LEU A 26 -4.477 -0.341 8.820 1.00 0.00 O ATOM 389 CB LEU A 26 -5.643 -2.927 6.991 1.00 0.00 C ATOM 390 CG LEU A 26 -5.790 -1.790 6.002 1.00 0.00 C ATOM 391 CD1 LEU A 26 -4.577 -1.656 5.081 1.00 0.00 C ATOM 392 CD2 LEU A 26 -7.067 -1.955 5.179 1.00 0.00 C ATOM 0 H LEU A 26 -6.094 -1.923 9.554 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.880 -3.368 8.103 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.289 -3.810 6.459 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.626 -3.170 7.394 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.855 -0.870 6.584 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.734 -0.826 4.392 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.685 -1.468 5.679 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.446 -2.578 4.515 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.155 -1.128 4.474 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.028 -2.896 4.631 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.931 -1.958 5.844 1.00 0.00 H new ATOM 404 N CYS A 27 -3.037 -1.131 7.255 1.00 0.00 N ATOM 405 CA CYS A 27 -2.178 0.026 7.424 1.00 0.00 C ATOM 406 C CYS A 27 -2.388 1.009 6.264 1.00 0.00 C ATOM 407 O CYS A 27 -2.358 0.647 5.095 1.00 0.00 O ATOM 408 CB CYS A 27 -0.729 -0.402 7.562 1.00 0.00 C ATOM 409 SG CYS A 27 -0.565 -1.473 9.010 1.00 0.00 S ATOM 0 H CYS A 27 -2.803 -1.771 6.496 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.445 0.544 8.345 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.406 -0.930 6.665 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.087 0.472 7.666 1.00 0.00 H new ATOM 414 N VAL A 28 -2.600 2.271 6.679 1.00 0.00 N ATOM 415 CA VAL A 28 -3.668 3.068 6.077 1.00 0.00 C ATOM 416 C VAL A 28 -3.492 3.329 4.573 1.00 0.00 C ATOM 417 O VAL A 28 -4.447 3.536 3.835 1.00 0.00 O ATOM 418 CB VAL A 28 -3.733 4.424 6.770 1.00 0.00 C ATOM 419 CG1 VAL A 28 -4.607 5.402 5.988 1.00 0.00 C ATOM 420 CG2 VAL A 28 -4.228 4.340 8.212 1.00 0.00 C ATOM 0 H VAL A 28 -2.062 2.743 7.405 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.579 2.484 6.205 1.00 0.00 H new ATOM 0 HB VAL A 28 -2.707 4.790 6.797 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.634 6.360 6.507 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -4.193 5.542 4.989 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -5.618 5.003 5.909 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.251 5.339 8.648 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.231 3.914 8.228 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.556 3.707 8.791 1.00 0.00 H new ATOM 430 N CYS A 29 -2.209 3.286 4.208 1.00 0.00 N ATOM 431 CA CYS A 29 -1.532 4.213 3.330 1.00 0.00 C ATOM 432 C CYS A 29 -2.372 4.675 2.147 1.00 0.00 C ATOM 433 O CYS A 29 -3.500 4.288 1.870 1.00 0.00 O ATOM 434 CB CYS A 29 -0.265 3.558 2.764 1.00 0.00 C ATOM 435 SG CYS A 29 1.310 4.213 3.378 1.00 0.00 S ATOM 0 H CYS A 29 -1.585 2.553 4.545 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.310 5.086 3.944 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.302 2.491 2.984 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.280 3.661 1.679 1.00 0.00 H new ATOM 440 N ALA A 30 -1.610 5.546 1.484 1.00 0.00 N ATOM 441 CA ALA A 30 -2.147 6.814 1.025 1.00 0.00 C ATOM 442 C ALA A 30 -3.062 6.619 -0.187 1.00 0.00 C ATOM 443 O ALA A 30 -2.754 7.052 -1.290 1.00 0.00 O ATOM 444 CB ALA A 30 -0.980 7.714 0.621 1.00 0.00 C ATOM 0 H ALA A 30 -0.627 5.393 1.257 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.730 7.262 1.830 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.364 8.673 0.273 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.329 7.874 1.481 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.413 7.238 -0.179 1.00 0.00 H new ATOM 450 N GLU A 31 -4.197 5.953 0.093 1.00 0.00 N ATOM 451 CA GLU A 31 -4.581 4.772 -0.639 1.00 0.00 C ATOM 452 C GLU A 31 -4.307 4.905 -2.143 1.00 0.00 C ATOM 453 O GLU A 31 -4.239 5.990 -2.709 1.00 0.00 O ATOM 454 CB GLU A 31 -6.065 4.557 -0.344 1.00 0.00 C ATOM 455 CG GLU A 31 -6.973 4.942 -1.509 1.00 0.00 C ATOM 456 CD GLU A 31 -6.878 6.448 -1.763 1.00 0.00 C ATOM 457 OE1 GLU A 31 -7.171 7.218 -0.850 1.00 0.00 O ATOM 458 OE2 GLU A 31 -6.512 6.833 -2.872 1.00 0.00 O ATOM 0 H GLU A 31 -4.853 6.227 0.825 1.00 0.00 H new ATOM 0 HA GLU A 31 -3.990 3.912 -0.325 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -6.231 3.509 -0.094 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.343 5.142 0.533 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.683 4.394 -2.405 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.004 4.666 -1.286 1.00 0.00 H new ATOM 465 N GLY A 32 -4.184 3.707 -2.741 1.00 0.00 N ATOM 466 CA GLY A 32 -3.194 3.516 -3.794 1.00 0.00 C ATOM 467 C GLY A 32 -1.774 3.229 -3.263 1.00 0.00 C ATOM 468 O GLY A 32 -0.788 3.371 -3.975 1.00 0.00 O ATOM 0 H GLY A 32 -4.743 2.884 -2.516 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.508 2.689 -4.431 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.165 4.408 -4.420 1.00 0.00 H new ATOM 472 N PHE A 33 -1.741 2.800 -1.989 1.00 0.00 N ATOM 473 CA PHE A 33 -0.500 2.438 -1.341 1.00 0.00 C ATOM 474 C PHE A 33 -0.841 1.432 -0.241 1.00 0.00 C ATOM 475 O PHE A 33 -1.071 1.785 0.909 1.00 0.00 O ATOM 476 CB PHE A 33 0.138 3.685 -0.724 1.00 0.00 C ATOM 477 CG PHE A 33 0.866 4.534 -1.723 1.00 0.00 C ATOM 478 CD1 PHE A 33 0.143 5.457 -2.560 1.00 0.00 C ATOM 479 CD2 PHE A 33 2.301 4.460 -1.822 1.00 0.00 C ATOM 480 CE1 PHE A 33 0.850 6.314 -3.474 1.00 0.00 C ATOM 481 CE2 PHE A 33 3.011 5.322 -2.729 1.00 0.00 C ATOM 482 CZ PHE A 33 2.284 6.247 -3.557 1.00 0.00 C ATOM 0 H PHE A 33 -2.568 2.701 -1.400 1.00 0.00 H new ATOM 0 HA PHE A 33 0.203 2.007 -2.054 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -0.638 4.283 -0.246 1.00 0.00 H new ATOM 0 HB3 PHE A 33 0.833 3.380 0.058 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -0.934 5.506 -2.501 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.846 3.754 -1.213 1.00 0.00 H new ATOM 0 HE1 PHE A 33 0.304 7.007 -4.097 1.00 0.00 H new ATOM 0 HE2 PHE A 33 4.088 5.275 -2.788 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.816 6.892 -4.241 1.00 0.00 H new ATOM 492 N ALA A 34 -0.890 0.163 -0.680 1.00 0.00 N ATOM 493 CA ALA A 34 -1.919 -0.694 -0.123 1.00 0.00 C ATOM 494 C ALA A 34 -1.450 -1.206 1.245 1.00 0.00 C ATOM 495 O ALA A 34 -1.051 -0.431 2.105 1.00 0.00 O ATOM 496 CB ALA A 34 -2.223 -1.819 -1.109 1.00 0.00 C ATOM 0 H ALA A 34 -0.270 -0.260 -1.371 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.849 -0.147 0.035 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -2.996 -2.466 -0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.571 -1.394 -2.050 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.319 -2.401 -1.287 1.00 0.00 H new ATOM 502 N PRO A 35 -1.530 -2.547 1.412 1.00 0.00 N ATOM 503 CA PRO A 35 -0.396 -3.450 1.246 1.00 0.00 C ATOM 504 C PRO A 35 -0.010 -3.679 -0.220 1.00 0.00 C ATOM 505 O PRO A 35 -0.786 -4.199 -1.013 1.00 0.00 O ATOM 506 CB PRO A 35 -0.861 -4.782 1.843 1.00 0.00 C ATOM 507 CG PRO A 35 -2.342 -4.628 2.218 1.00 0.00 C ATOM 508 CD PRO A 35 -2.740 -3.186 1.900 1.00 0.00 C ATOM 0 HA PRO A 35 0.485 -3.025 1.727 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -0.730 -5.591 1.124 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -0.268 -5.036 2.721 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -2.957 -5.330 1.655 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -2.496 -4.846 3.275 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -3.531 -3.154 1.150 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.121 -2.679 2.787 1.00 0.00 H new ATOM 516 N ILE A 36 1.241 -3.269 -0.521 1.00 0.00 N ATOM 517 CA ILE A 36 2.187 -4.174 -1.165 1.00 0.00 C ATOM 518 C ILE A 36 1.896 -5.637 -0.764 1.00 0.00 C ATOM 519 O ILE A 36 1.198 -5.900 0.207 1.00 0.00 O ATOM 520 CB ILE A 36 3.594 -3.719 -0.766 1.00 0.00 C ATOM 521 CG1 ILE A 36 4.716 -4.524 -1.423 1.00 0.00 C ATOM 522 CG2 ILE A 36 3.720 -3.613 0.753 1.00 0.00 C ATOM 523 CD1 ILE A 36 5.586 -5.272 -0.425 1.00 0.00 C ATOM 0 H ILE A 36 1.604 -2.335 -0.329 1.00 0.00 H new ATOM 0 HA ILE A 36 2.095 -4.140 -2.251 1.00 0.00 H new ATOM 0 HB ILE A 36 3.730 -2.716 -1.170 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.280 -5.239 -2.121 1.00 0.00 H new ATOM 0 HG13 ILE A 36 5.343 -3.850 -2.007 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.728 -3.288 1.013 1.00 0.00 H new ATOM 0 HG22 ILE A 36 2.997 -2.889 1.128 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.525 -4.586 1.203 1.00 0.00 H new ATOM 0 HD11 ILE A 36 6.361 -5.822 -0.959 1.00 0.00 H new ATOM 0 HD12 ILE A 36 6.050 -4.561 0.258 1.00 0.00 H new ATOM 0 HD13 ILE A 36 4.971 -5.971 0.142 1.00 0.00 H new ATOM 535 N PRO A 37 2.465 -6.579 -1.555 1.00 0.00 N ATOM 536 CA PRO A 37 3.104 -7.756 -1.000 1.00 0.00 C ATOM 537 C PRO A 37 3.751 -7.518 0.358 1.00 0.00 C ATOM 538 O PRO A 37 3.339 -6.656 1.125 1.00 0.00 O ATOM 539 CB PRO A 37 4.141 -8.146 -2.049 1.00 0.00 C ATOM 540 CG PRO A 37 3.709 -7.463 -3.358 1.00 0.00 C ATOM 541 CD PRO A 37 2.562 -6.506 -3.007 1.00 0.00 C ATOM 0 HA PRO A 37 2.373 -8.540 -0.803 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.137 -7.820 -1.751 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.183 -9.228 -2.171 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.543 -6.919 -3.803 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.384 -8.202 -4.090 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.775 -5.490 -3.341 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.630 -6.810 -3.484 1.00 0.00 H new ATOM 549 N HIS A 38 4.779 -8.352 0.614 1.00 0.00 N ATOM 550 CA HIS A 38 4.684 -9.263 1.747 1.00 0.00 C ATOM 551 C HIS A 38 3.911 -8.625 2.906 1.00 0.00 C ATOM 552 O HIS A 38 2.688 -8.624 2.973 1.00 0.00 O ATOM 553 CB HIS A 38 6.064 -9.795 2.180 1.00 0.00 C ATOM 554 CG HIS A 38 7.191 -8.810 2.027 1.00 0.00 C ATOM 555 ND1 HIS A 38 7.108 -7.469 1.980 1.00 0.00 N flip ATOM 556 CD2 HIS A 38 8.614 -9.156 1.905 1.00 0.00 C flip ATOM 557 CE1 HIS A 38 8.465 -6.915 1.837 1.00 0.00 C flip ATOM 558 NE2 HIS A 38 9.270 -7.991 1.800 1.00 0.00 N flip ATOM 0 H HIS A 38 5.642 -8.407 0.074 1.00 0.00 H new ATOM 0 HA HIS A 38 4.114 -10.133 1.422 1.00 0.00 H new ATOM 0 HB2 HIS A 38 6.008 -10.104 3.224 1.00 0.00 H new ATOM 0 HB3 HIS A 38 6.295 -10.685 1.596 1.00 0.00 H new ATOM 0 HD2 HIS A 38 9.044 -10.147 1.901 1.00 0.00 H new ATOM 0 HE1 HIS A 38 8.750 -5.875 1.776 1.00 0.00 H new ATOM 0 HE2 HIS A 38 10.283 -7.927 1.701 1.00 0.00 H new ATOM 566 N GLU A 39 4.749 -8.093 3.790 1.00 0.00 N ATOM 567 CA GLU A 39 4.339 -7.977 5.170 1.00 0.00 C ATOM 568 C GLU A 39 2.979 -7.273 5.245 1.00 0.00 C ATOM 569 O GLU A 39 2.710 -6.317 4.528 1.00 0.00 O ATOM 570 CB GLU A 39 5.396 -7.198 5.946 1.00 0.00 C ATOM 571 CG GLU A 39 6.553 -8.099 6.359 1.00 0.00 C ATOM 572 CD GLU A 39 6.035 -9.242 7.235 1.00 0.00 C ATOM 573 OE1 GLU A 39 5.348 -8.966 8.218 1.00 0.00 O ATOM 574 OE2 GLU A 39 6.322 -10.397 6.922 1.00 0.00 O ATOM 0 H GLU A 39 5.685 -7.748 3.579 1.00 0.00 H new ATOM 0 HA GLU A 39 4.239 -8.968 5.613 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.771 -6.379 5.333 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.945 -6.752 6.832 1.00 0.00 H new ATOM 0 HG2 GLU A 39 7.046 -8.502 5.474 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.299 -7.521 6.904 1.00 0.00 H new ATOM 581 N PRO A 40 2.132 -7.802 6.157 1.00 0.00 N ATOM 582 CA PRO A 40 1.049 -7.033 6.748 1.00 0.00 C ATOM 583 C PRO A 40 1.567 -5.889 7.622 1.00 0.00 C ATOM 584 O PRO A 40 1.624 -5.984 8.842 1.00 0.00 O ATOM 585 CB PRO A 40 0.269 -8.029 7.612 1.00 0.00 C ATOM 586 CG PRO A 40 0.987 -9.382 7.513 1.00 0.00 C ATOM 587 CD PRO A 40 2.191 -9.189 6.587 1.00 0.00 C ATOM 0 HA PRO A 40 0.437 -6.573 5.972 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.229 -7.690 8.647 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -0.761 -8.114 7.265 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.309 -9.719 8.498 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.317 -10.145 7.118 1.00 0.00 H new ATOM 0 HD2 PRO A 40 3.125 -9.399 7.109 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.143 -9.867 5.734 1.00 0.00 H new ATOM 595 N HIS A 41 1.940 -4.808 6.914 1.00 0.00 N ATOM 596 CA HIS A 41 1.580 -3.493 7.434 1.00 0.00 C ATOM 597 C HIS A 41 1.821 -2.335 6.449 1.00 0.00 C ATOM 598 O HIS A 41 1.752 -1.169 6.818 1.00 0.00 O ATOM 599 CB HIS A 41 2.416 -3.169 8.661 1.00 0.00 C ATOM 600 CG HIS A 41 3.879 -3.476 8.494 1.00 0.00 C ATOM 601 ND1 HIS A 41 4.444 -4.751 8.032 1.00 0.00 N ATOM 602 CD2 HIS A 41 4.913 -2.649 8.724 1.00 0.00 C ATOM 603 CE1 HIS A 41 5.773 -4.572 7.992 1.00 0.00 C ATOM 604 NE2 HIS A 41 6.165 -3.351 8.395 1.00 0.00 N ATOM 0 H HIS A 41 2.458 -4.818 6.035 1.00 0.00 H new ATOM 0 HA HIS A 41 0.513 -3.565 7.645 1.00 0.00 H new ATOM 0 HB2 HIS A 41 2.301 -2.112 8.900 1.00 0.00 H new ATOM 0 HB3 HIS A 41 2.030 -3.732 9.511 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.838 -1.636 9.090 1.00 0.00 H new ATOM 0 HE1 HIS A 41 6.463 -5.337 7.667 1.00 0.00 H new ATOM 0 HE2 HIS A 41 7.117 -2.991 8.459 1.00 0.00 H new ATOM 612 N ARG A 42 2.115 -2.711 5.200 1.00 0.00 N ATOM 613 CA ARG A 42 2.805 -1.758 4.355 1.00 0.00 C ATOM 614 C ARG A 42 1.843 -1.062 3.415 1.00 0.00 C ATOM 615 O ARG A 42 0.705 -1.460 3.205 1.00 0.00 O ATOM 616 CB ARG A 42 3.881 -2.411 3.502 1.00 0.00 C ATOM 617 CG ARG A 42 5.152 -2.629 4.310 1.00 0.00 C ATOM 618 CD ARG A 42 5.597 -4.091 4.290 1.00 0.00 C ATOM 619 NE ARG A 42 6.789 -4.263 5.097 1.00 0.00 N ATOM 620 CZ ARG A 42 7.984 -4.272 4.480 1.00 0.00 C ATOM 621 NH1 ARG A 42 8.110 -3.756 3.260 1.00 0.00 N ATOM 622 NH2 ARG A 42 9.043 -4.796 5.090 1.00 0.00 N ATOM 0 H ARG A 42 1.898 -3.614 4.779 1.00 0.00 H new ATOM 0 HA ARG A 42 3.265 -1.043 5.037 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.519 -3.366 3.120 1.00 0.00 H new ATOM 0 HB3 ARG A 42 4.097 -1.783 2.638 1.00 0.00 H new ATOM 0 HG2 ARG A 42 5.949 -2.002 3.910 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.986 -2.314 5.340 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.797 -4.727 4.669 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.795 -4.404 3.265 1.00 0.00 H new ATOM 0 HE ARG A 42 6.723 -4.375 6.109 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.299 -3.352 2.791 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.017 -3.764 2.794 1.00 0.00 H new ATOM 0 HH21 ARG A 42 8.949 -5.191 6.026 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.949 -4.803 4.622 1.00 0.00 H new ATOM 636 N CYS A 43 2.428 0.018 2.884 1.00 0.00 N ATOM 637 CA CYS A 43 2.226 0.396 1.509 1.00 0.00 C ATOM 638 C CYS A 43 3.424 -0.018 0.654 1.00 0.00 C ATOM 639 O CYS A 43 4.516 -0.277 1.145 1.00 0.00 O ATOM 640 CB CYS A 43 2.042 1.906 1.490 1.00 0.00 C ATOM 641 SG CYS A 43 2.716 2.788 2.924 1.00 0.00 S ATOM 0 H CYS A 43 3.047 0.640 3.403 1.00 0.00 H new ATOM 0 HA CYS A 43 1.352 -0.104 1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.510 2.301 0.588 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.977 2.125 1.418 1.00 0.00 H new ATOM 646 N GLN A 44 3.133 -0.054 -0.657 1.00 0.00 N ATOM 647 CA GLN A 44 4.204 0.158 -1.610 1.00 0.00 C ATOM 648 C GLN A 44 3.618 0.217 -3.021 1.00 0.00 C ATOM 649 O GLN A 44 3.246 -0.786 -3.618 1.00 0.00 O ATOM 650 CB GLN A 44 5.239 -0.962 -1.509 1.00 0.00 C ATOM 651 CG GLN A 44 6.665 -0.440 -1.688 1.00 0.00 C ATOM 652 CD GLN A 44 7.662 -1.427 -1.078 1.00 0.00 C ATOM 653 OE1 GLN A 44 7.361 -2.712 -1.340 1.00 0.00 O flip ATOM 654 NE2 GLN A 44 8.625 -1.051 -0.421 1.00 0.00 N flip ATOM 0 H GLN A 44 2.209 -0.220 -1.055 1.00 0.00 H new ATOM 0 HA GLN A 44 4.703 1.101 -1.387 1.00 0.00 H new ATOM 0 HB2 GLN A 44 5.151 -1.451 -0.539 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.031 -1.717 -2.267 1.00 0.00 H new ATOM 0 HG2 GLN A 44 6.880 -0.301 -2.747 1.00 0.00 H new ATOM 0 HG3 GLN A 44 6.767 0.535 -1.211 1.00 0.00 H new ATOM 0 HE21 GLN A 44 8.781 -0.055 -0.269 1.00 0.00 H new ATOM 0 HE22 GLN A 44 9.271 -1.734 -0.026 1.00 0.00 H new ATOM 663 N MET A 45 3.569 1.471 -3.498 1.00 0.00 N ATOM 664 CA MET A 45 2.366 1.945 -4.157 1.00 0.00 C ATOM 665 C MET A 45 1.742 0.828 -5.009 1.00 0.00 C ATOM 666 O MET A 45 2.370 0.280 -5.907 1.00 0.00 O ATOM 667 CB MET A 45 2.743 3.149 -5.023 1.00 0.00 C ATOM 668 CG MET A 45 3.166 2.735 -6.427 1.00 0.00 C ATOM 669 SD MET A 45 1.739 2.288 -7.418 1.00 0.00 S ATOM 670 CE MET A 45 2.559 1.060 -8.441 1.00 0.00 C ATOM 0 H MET A 45 4.329 2.149 -3.438 1.00 0.00 H new ATOM 0 HA MET A 45 1.622 2.241 -3.417 1.00 0.00 H new ATOM 0 HB2 MET A 45 1.894 3.829 -5.087 1.00 0.00 H new ATOM 0 HB3 MET A 45 3.556 3.697 -4.547 1.00 0.00 H new ATOM 0 HG2 MET A 45 3.704 3.553 -6.905 1.00 0.00 H new ATOM 0 HG3 MET A 45 3.854 1.891 -6.370 1.00 0.00 H new ATOM 0 HE1 MET A 45 2.194 1.137 -9.465 1.00 0.00 H new ATOM 0 HE2 MET A 45 3.635 1.233 -8.425 1.00 0.00 H new ATOM 0 HE3 MET A 45 2.346 0.063 -8.054 1.00 0.00 H new ATOM 680 N PHE A 46 0.471 0.528 -4.667 1.00 0.00 N ATOM 681 CA PHE A 46 0.058 -0.870 -4.726 1.00 0.00 C ATOM 682 C PHE A 46 -0.098 -1.419 -6.163 1.00 0.00 C ATOM 683 O PHE A 46 -0.420 -2.586 -6.351 1.00 0.00 O ATOM 684 CB PHE A 46 -1.255 -1.050 -3.962 1.00 0.00 C ATOM 685 CG PHE A 46 -1.752 -2.469 -4.002 1.00 0.00 C ATOM 686 CD1 PHE A 46 -0.874 -3.551 -3.633 1.00 0.00 C ATOM 687 CD2 PHE A 46 -3.104 -2.758 -4.403 1.00 0.00 C ATOM 688 CE1 PHE A 46 -1.345 -4.911 -3.663 1.00 0.00 C ATOM 689 CE2 PHE A 46 -3.578 -4.117 -4.433 1.00 0.00 C ATOM 690 CZ PHE A 46 -2.697 -5.192 -4.063 1.00 0.00 C ATOM 0 H PHE A 46 -0.240 1.195 -4.367 1.00 0.00 H new ATOM 0 HA PHE A 46 0.860 -1.446 -4.264 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -1.113 -0.747 -2.925 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -2.012 -0.391 -4.386 1.00 0.00 H new ATOM 0 HD1 PHE A 46 0.142 -3.340 -3.333 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -3.766 -1.952 -4.683 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -0.684 -5.719 -3.386 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.594 -4.329 -4.733 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.052 -6.212 -4.086 1.00 0.00 H new ATOM 700 N CYS A 47 0.148 -0.537 -7.144 0.60 0.34 N ATOM 701 CA CYS A 47 -0.909 -0.234 -8.101 0.80 0.59 C ATOM 702 C CYS A 47 -1.569 -1.514 -8.623 1.30 0.67 C ATOM 703 O CYS A 47 -1.003 -2.600 -8.592 1.90 0.91 O ATOM 704 CB CYS A 47 -0.387 0.576 -9.289 0.60 0.04 C ATOM 705 SG CYS A 47 0.855 -0.284 -10.289 1.30 0.09 S ATOM 0 H CYS A 47 1.030 -0.044 -7.288 0.60 0.34 H new ATOM 0 HA CYS A 47 -1.647 0.363 -7.566 0.80 0.59 H new ATOM 0 HB2 CYS A 47 -1.228 0.845 -9.928 0.60 0.04 H new ATOM 0 HB3 CYS A 47 0.043 1.507 -8.919 0.60 0.04 H new ATOM 710 N ASN A 48 -2.799 -1.296 -9.124 1.70 0.68 N ATOM 711 CA ASN A 48 -3.950 -1.815 -8.409 2.30 0.15 C ATOM 712 C ASN A 48 -4.658 -2.867 -9.267 1.90 0.99 C ATOM 713 O ASN A 48 -4.694 -4.048 -8.941 2.30 0.81 O ATOM 714 CB ASN A 48 -4.907 -0.667 -8.081 3.00 0.40 C ATOM 715 CG ASN A 48 -6.037 -1.159 -7.173 3.70 0.96 C ATOM 716 OD1 ASN A 48 -5.915 -2.151 -6.464 4.40 0.38 O ATOM 717 ND2 ASN A 48 -7.139 -0.391 -7.249 4.10 0.67 N ATOM 0 H ASN A 48 -3.005 -0.786 -9.983 1.70 0.68 H new ATOM 0 HA ASN A 48 -3.624 -2.281 -7.479 2.30 0.15 H new ATOM 0 HB2 ASN A 48 -4.363 0.140 -7.591 3.00 0.40 H new ATOM 0 HB3 ASN A 48 -5.323 -0.258 -9.001 3.00 0.40 H new ATOM 0 HD21 ASN A 48 -7.959 -0.619 -6.688 4.10 0.67 H new ATOM 0 HD22 ASN A 48 -7.154 0.420 -7.868 4.10 0.67 H new ATOM 723 N GLN A 49 -5.214 -2.357 -10.382 2.00 0.52 N ATOM 724 CA GLN A 49 -5.627 -3.281 -11.422 2.00 0.59 C ATOM 725 C GLN A 49 -6.128 -2.505 -12.644 1.80 0.11 C ATOM 726 O GLN A 49 -7.196 -1.905 -12.634 2.20 0.31 O ATOM 727 CB GLN A 49 -6.734 -4.192 -10.891 2.20 0.61 C ATOM 728 CG GLN A 49 -6.278 -5.648 -10.787 2.70 0.04 C ATOM 729 CD GLN A 49 -7.400 -6.501 -10.193 3.40 0.16 C ATOM 730 OE1 GLN A 49 -7.843 -7.484 -10.775 3.70 0.55 O ATOM 731 NE2 GLN A 49 -7.823 -6.055 -8.997 4.00 0.27 N ATOM 0 H GLN A 49 -5.376 -1.368 -10.570 2.00 0.52 H new ATOM 0 HA GLN A 49 -4.773 -3.891 -11.718 2.00 0.59 H new ATOM 0 HB2 GLN A 49 -7.053 -3.841 -9.909 2.20 0.61 H new ATOM 0 HB3 GLN A 49 -7.601 -4.130 -11.549 2.20 0.61 H new ATOM 0 HG2 GLN A 49 -6.005 -6.025 -11.773 2.70 0.04 H new ATOM 0 HG3 GLN A 49 -5.387 -5.716 -10.162 2.70 0.04 H new ATOM 0 HE21 GLN A 49 -7.398 -5.226 -8.583 4.00 0.27 H new ATOM 0 HE22 GLN A 49 -8.569 -6.546 -8.504 4.00 0.27 H new ATOM 740 N THR A 50 -5.283 -2.560 -13.690 1.70 0.28 N ATOM 741 CA THR A 50 -5.471 -3.608 -14.677 1.80 0.04 C ATOM 742 C THR A 50 -4.134 -3.922 -15.353 1.50 0.34 C ATOM 743 O THR A 50 -3.968 -3.796 -16.560 2.20 0.08 O ATOM 744 CB THR A 50 -6.500 -3.166 -15.719 1.90 0.49 C ATOM 745 OG1 THR A 50 -6.291 -3.878 -16.912 2.20 0.18 O ATOM 746 CG2 THR A 50 -6.417 -1.666 -16.001 2.30 0.14 C ATOM 0 H THR A 50 -4.506 -1.922 -13.860 1.70 0.28 H new ATOM 0 HA THR A 50 -5.839 -4.507 -14.183 1.80 0.04 H new ATOM 0 HB THR A 50 -7.492 -3.376 -15.320 1.90 0.49 H new ATOM 0 HG1 THR A 50 -5.386 -3.702 -17.244 2.20 0.18 H new ATOM 0 HG21 THR A 50 -7.164 -1.394 -16.746 2.30 0.14 H new ATOM 0 HG22 THR A 50 -6.603 -1.112 -15.081 2.30 0.14 H new ATOM 0 HG23 THR A 50 -5.424 -1.421 -16.377 2.30 0.14 H new ATOM 754 N ALA A 51 -3.202 -4.340 -14.479 0.80 0.30 N ATOM 755 CA ALA A 51 -2.360 -3.335 -13.861 0.60 0.51 C ATOM 756 C ALA A 51 -1.827 -2.351 -14.907 0.60 0.98 C ATOM 757 O ALA A 51 -2.311 -2.251 -16.028 1.10 0.12 O ATOM 758 CB ALA A 51 -1.189 -4.012 -13.149 0.70 0.54 C ATOM 0 H ALA A 51 -3.027 -5.307 -14.205 0.80 0.30 H new ATOM 0 HA ALA A 51 -2.959 -2.780 -13.138 0.60 0.51 H new ATOM 0 HB1 ALA A 51 -0.558 -3.254 -12.685 0.70 0.54 H new ATOM 0 HB2 ALA A 51 -1.570 -4.686 -12.382 0.70 0.54 H new ATOM 0 HB3 ALA A 51 -0.603 -4.580 -13.872 0.70 0.54 H new ATOM 764 N CYS A 52 -0.792 -1.635 -14.430 0.70 0.27 N ATOM 765 CA CYS A 52 -0.995 -0.212 -14.238 0.80 0.02 C ATOM 766 C CYS A 52 0.081 0.590 -14.989 0.80 0.59 C ATOM 767 O CYS A 52 0.932 1.246 -14.402 1.20 0.63 O ATOM 768 CB CYS A 52 -0.975 0.079 -12.731 0.90 0.08 C ATOM 769 SG CYS A 52 -0.208 -1.238 -11.743 1.00 0.07 S ATOM 0 H CYS A 52 0.130 -1.999 -14.188 0.70 0.27 H new ATOM 0 HA CYS A 52 -1.959 0.093 -14.646 0.80 0.02 H new ATOM 0 HB2 CYS A 52 -0.438 1.011 -12.557 0.90 0.08 H new ATOM 0 HB3 CYS A 52 -1.998 0.231 -12.386 0.90 0.08 H new ATOM 774 N PRO A 53 -0.026 0.506 -16.332 0.60 0.92 N ATOM 775 CA PRO A 53 0.979 -0.114 -17.191 0.70 0.78 C ATOM 776 C PRO A 53 2.211 0.764 -17.443 0.80 0.36 C ATOM 777 O PRO A 53 2.858 0.685 -18.481 1.60 0.16 O ATOM 778 CB PRO A 53 0.281 -0.292 -18.537 0.90 0.47 C ATOM 779 CG PRO A 53 -0.983 0.574 -18.489 0.90 0.25 C ATOM 780 CD PRO A 53 -1.203 0.979 -17.033 0.80 0.10 C ATOM 0 HA PRO A 53 1.334 -1.028 -16.716 0.70 0.78 H new ATOM 0 HB2 PRO A 53 0.932 0.016 -19.355 0.90 0.47 H new ATOM 0 HB3 PRO A 53 0.028 -1.338 -18.708 0.90 0.47 H new ATOM 0 HG2 PRO A 53 -0.869 1.456 -19.120 0.90 0.25 H new ATOM 0 HG3 PRO A 53 -1.842 0.021 -18.868 0.90 0.25 H new ATOM 0 HD2 PRO A 53 -1.313 2.059 -16.936 0.80 0.10 H new ATOM 0 HD3 PRO A 53 -2.110 0.528 -16.630 0.80 0.10 H new ATOM 788 N ALA A 54 2.487 1.597 -16.429 0.80 0.74 N ATOM 789 CA ALA A 54 3.036 2.919 -16.697 0.80 0.17 C ATOM 790 C ALA A 54 2.482 3.510 -17.992 0.90 0.45 C ATOM 791 O ALA A 54 1.660 2.929 -18.691 1.50 0.03 O ATOM 792 CB ALA A 54 4.557 2.876 -16.824 0.80 0.60 C ATOM 0 H ALA A 54 2.341 1.380 -15.443 0.80 0.74 H new ATOM 0 HA ALA A 54 2.745 3.541 -15.851 0.80 0.17 H new ATOM 0 HB1 ALA A 54 4.934 3.879 -17.024 0.80 0.60 H new ATOM 0 HB2 ALA A 54 4.989 2.504 -15.895 0.80 0.60 H new ATOM 0 HB3 ALA A 54 4.835 2.214 -17.644 0.80 0.60 H new ATOM 912 N CYS A 64 6.663 8.439 -13.231 0.60 0.34 N ATOM 913 CA CYS A 64 6.549 7.160 -12.559 0.50 0.39 C ATOM 914 C CYS A 64 7.684 7.000 -11.542 0.50 0.96 C ATOM 915 O CYS A 64 8.821 7.390 -11.777 1.10 0.78 O ATOM 916 CB CYS A 64 6.602 6.034 -13.595 0.50 0.91 C ATOM 917 SG CYS A 64 6.460 6.600 -15.311 1.30 0.16 S ATOM 0 HA CYS A 64 5.598 7.113 -12.028 0.50 0.39 H new ATOM 0 HB2 CYS A 64 7.541 5.492 -13.479 0.50 0.91 H new ATOM 0 HB3 CYS A 64 5.798 5.327 -13.389 0.50 0.91 H new ATOM 0 HG CYS A 64 6.514 7.898 -15.346 1.30 0.16 H new ATOM 922 N GLU A 65 7.293 6.401 -10.400 1.00 0.55 N ATOM 923 CA GLU A 65 7.704 6.976 -9.121 1.10 0.55 C ATOM 924 C GLU A 65 8.693 6.106 -8.333 1.00 0.55 C ATOM 925 O GLU A 65 9.549 6.578 -7.595 1.10 0.86 O ATOM 926 CB GLU A 65 6.473 7.262 -8.266 1.30 0.12 C ATOM 927 CG GLU A 65 6.781 8.177 -7.081 1.50 0.91 C ATOM 928 CD GLU A 65 7.770 9.268 -7.496 1.90 0.08 C ATOM 929 OE1 GLU A 65 7.347 10.236 -8.127 2.40 0.61 O ATOM 930 OE2 GLU A 65 8.952 9.138 -7.183 1.90 0.98 O ATOM 0 H GLU A 65 6.720 5.559 -10.342 1.00 0.55 H new ATOM 0 HA GLU A 65 8.234 7.899 -9.358 1.10 0.55 H new ATOM 0 HB2 GLU A 65 5.704 7.723 -8.886 1.30 0.12 H new ATOM 0 HB3 GLU A 65 6.064 6.321 -7.897 1.30 0.12 H new ATOM 0 HG2 GLU A 65 5.860 8.631 -6.715 1.50 0.91 H new ATOM 0 HG3 GLU A 65 7.197 7.593 -6.260 1.50 0.91 H new ATOM 937 N CYS A 66 8.490 4.811 -8.566 1.00 0.38 N ATOM 938 CA CYS A 66 7.866 3.997 -7.558 1.00 0.24 C ATOM 939 C CYS A 66 8.878 3.056 -6.897 0.90 0.42 C ATOM 940 O CYS A 66 8.868 2.845 -5.690 1.10 0.48 O ATOM 941 CB CYS A 66 6.764 3.203 -8.254 1.20 0.39 C ATOM 942 SG CYS A 66 6.414 3.659 -9.973 1.70 0.56 S ATOM 0 H CYS A 66 8.745 4.324 -9.425 1.00 0.38 H new ATOM 0 HA CYS A 66 7.458 4.620 -6.763 1.00 0.24 H new ATOM 0 HB2 CYS A 66 7.033 2.147 -8.228 1.20 0.39 H new ATOM 0 HB3 CYS A 66 5.846 3.312 -7.677 1.20 0.39 H new ATOM 947 N PRO A 67 9.761 2.502 -7.759 0.80 0.82 N ATOM 948 CA PRO A 67 11.168 2.366 -7.441 0.90 0.67 C ATOM 949 C PRO A 67 11.718 3.538 -6.641 0.90 0.84 C ATOM 950 O PRO A 67 11.262 4.671 -6.736 1.30 0.77 O ATOM 951 CB PRO A 67 11.869 2.232 -8.792 0.90 0.15 C ATOM 952 CG PRO A 67 10.768 1.960 -9.829 0.80 0.58 C ATOM 953 CD PRO A 67 9.422 2.039 -9.095 0.80 0.01 C ATOM 0 HA PRO A 67 11.336 1.502 -6.798 0.90 0.67 H new ATOM 0 HB2 PRO A 67 12.417 3.142 -9.037 0.90 0.15 H new ATOM 0 HB3 PRO A 67 12.594 1.419 -8.774 0.90 0.15 H new ATOM 0 HG2 PRO A 67 10.810 2.692 -10.635 0.80 0.58 H new ATOM 0 HG3 PRO A 67 10.901 0.978 -10.283 0.80 0.58 H new ATOM 0 HD2 PRO A 67 8.739 2.728 -9.592 0.80 0.01 H new ATOM 0 HD3 PRO A 67 8.929 1.067 -9.065 0.80 0.01 H new ATOM 961 N GLU A 68 12.734 3.162 -5.847 1.20 0.23 N ATOM 962 CA GLU A 68 12.651 3.427 -4.422 1.20 0.62 C ATOM 963 C GLU A 68 11.236 3.128 -3.913 1.10 0.08 C ATOM 964 O GLU A 68 10.353 3.978 -3.921 1.20 0.80 O ATOM 965 CB GLU A 68 13.015 4.885 -4.126 1.50 0.98 C ATOM 966 CG GLU A 68 13.952 5.493 -5.174 2.10 0.37 C ATOM 967 CD GLU A 68 15.326 4.827 -5.089 2.80 0.88 C ATOM 968 OE1 GLU A 68 15.911 4.823 -4.007 3.30 0.98 O ATOM 969 OE2 GLU A 68 15.796 4.318 -6.106 3.40 0.49 O ATOM 0 H GLU A 68 13.584 2.694 -6.160 1.20 0.23 H new ATOM 0 HA GLU A 68 13.360 2.779 -3.907 1.20 0.62 H new ATOM 0 HB2 GLU A 68 12.102 5.478 -4.075 1.50 0.98 H new ATOM 0 HB3 GLU A 68 13.488 4.944 -3.146 1.50 0.98 H new ATOM 0 HG2 GLU A 68 13.533 5.358 -6.171 2.10 0.37 H new ATOM 0 HG3 GLU A 68 14.047 6.566 -5.011 2.10 0.37 H new ATOM 976 N GLY A 69 11.089 1.865 -3.471 1.20 0.53 N ATOM 977 CA GLY A 69 9.742 1.358 -3.281 1.50 0.14 C ATOM 978 C GLY A 69 9.517 0.090 -4.114 1.20 0.71 C ATOM 979 O GLY A 69 8.924 -0.883 -3.664 1.40 0.85 O ATOM 0 H GLY A 69 11.847 1.218 -3.253 1.20 0.53 H new ATOM 0 HA2 GLY A 69 9.576 1.140 -2.226 1.50 0.14 H new ATOM 0 HA3 GLY A 69 9.017 2.120 -3.567 1.50 0.14 H new ATOM 983 N TYR A 70 10.033 0.176 -5.353 0.90 0.40 N ATOM 984 CA TYR A 70 10.872 -0.909 -5.826 0.80 0.02 C ATOM 985 C TYR A 70 10.223 -2.253 -5.489 0.80 0.39 C ATOM 986 O TYR A 70 10.262 -2.727 -4.360 1.10 0.70 O ATOM 987 CB TYR A 70 12.250 -0.802 -5.172 0.60 0.59 C ATOM 988 CG TYR A 70 13.314 -1.474 -5.990 0.70 0.70 C ATOM 989 CD1 TYR A 70 13.371 -1.280 -7.416 1.30 0.26 C ATOM 990 CD2 TYR A 70 14.293 -2.314 -5.349 1.50 0.69 C ATOM 991 CE1 TYR A 70 14.399 -1.919 -8.195 1.40 0.00 C ATOM 992 CE2 TYR A 70 15.324 -2.951 -6.124 1.70 0.36 C ATOM 993 CZ TYR A 70 15.376 -2.752 -7.547 1.10 0.63 C ATOM 994 OH TYR A 70 16.366 -3.362 -8.292 1.30 0.94 O ATOM 0 H TYR A 70 9.888 0.947 -6.006 0.90 0.40 H new ATOM 0 HA TYR A 70 10.984 -0.842 -6.908 0.80 0.02 H new ATOM 0 HB2 TYR A 70 12.506 0.249 -5.036 0.60 0.59 H new ATOM 0 HB3 TYR A 70 12.217 -1.253 -4.180 0.60 0.59 H new ATOM 0 HD1 TYR A 70 12.639 -0.652 -7.903 1.30 0.26 H new ATOM 0 HD2 TYR A 70 14.253 -2.466 -4.281 1.50 0.69 H new ATOM 0 HE1 TYR A 70 14.437 -1.773 -9.264 1.40 0.00 H new ATOM 0 HE2 TYR A 70 16.057 -3.577 -5.638 1.70 0.36 H new ATOM 0 HH TYR A 70 16.944 -3.888 -7.700 1.30 0.94 H new ATOM 1004 N ILE A 71 9.625 -2.828 -6.549 0.90 0.11 N ATOM 1005 CA ILE A 71 10.434 -3.640 -7.447 1.00 0.57 C ATOM 1006 C ILE A 71 9.860 -3.722 -8.881 0.90 0.28 C ATOM 1007 O ILE A 71 10.497 -4.266 -9.775 0.90 0.57 O ATOM 1008 CB ILE A 71 10.577 -5.041 -6.851 1.20 0.59 C ATOM 1009 CG1 ILE A 71 11.967 -5.613 -7.130 1.40 0.18 C ATOM 1010 CG2 ILE A 71 9.483 -5.981 -7.360 1.80 0.47 C ATOM 1011 CD1 ILE A 71 12.430 -6.551 -6.014 1.80 0.87 C ATOM 0 H ILE A 71 8.637 -2.748 -6.789 0.90 0.11 H new ATOM 0 HA ILE A 71 11.408 -3.159 -7.540 1.00 0.57 H new ATOM 0 HB ILE A 71 10.457 -4.954 -5.771 1.20 0.59 H new ATOM 0 HG12 ILE A 71 11.954 -6.153 -8.077 1.40 0.18 H new ATOM 0 HG13 ILE A 71 12.681 -4.797 -7.238 1.40 0.18 H new ATOM 0 HG21 ILE A 71 9.615 -6.968 -6.916 1.80 0.47 H new ATOM 0 HG22 ILE A 71 8.506 -5.586 -7.082 1.80 0.47 H new ATOM 0 HG23 ILE A 71 9.547 -6.060 -8.445 1.80 0.47 H new ATOM 0 HD11 ILE A 71 13.422 -6.936 -6.250 1.80 0.87 H new ATOM 0 HD12 ILE A 71 12.468 -6.004 -5.072 1.80 0.87 H new ATOM 0 HD13 ILE A 71 11.730 -7.382 -5.923 1.80 0.87 H new ATOM 1023 N LEU A 72 8.646 -3.159 -9.058 0.80 0.65 N ATOM 1024 CA LEU A 72 8.314 -2.625 -10.367 0.80 0.26 C ATOM 1025 C LEU A 72 8.522 -3.677 -11.451 0.80 0.77 C ATOM 1026 O LEU A 72 8.744 -4.851 -11.181 0.90 0.79 O ATOM 1027 CB LEU A 72 9.055 -1.304 -10.591 0.80 0.93 C ATOM 1028 CG LEU A 72 8.324 -0.353 -11.524 0.70 0.12 C ATOM 1029 CD1 LEU A 72 7.289 0.403 -10.725 0.60 0.69 C ATOM 1030 CD2 LEU A 72 9.304 0.605 -12.204 0.70 0.97 C ATOM 0 H LEU A 72 7.923 -3.071 -8.344 0.80 0.65 H new ATOM 0 HA LEU A 72 7.253 -2.381 -10.422 0.80 0.26 H new ATOM 0 HB2 LEU A 72 9.206 -0.813 -9.630 0.80 0.93 H new ATOM 0 HB3 LEU A 72 10.043 -1.515 -11.000 0.80 0.93 H new ATOM 0 HG LEU A 72 7.831 -0.919 -12.314 0.70 0.12 H new ATOM 0 HD11 LEU A 72 6.755 1.091 -11.380 0.60 0.69 H new ATOM 0 HD12 LEU A 72 6.583 -0.301 -10.285 0.60 0.69 H new ATOM 0 HD13 LEU A 72 7.781 0.966 -9.932 0.60 0.69 H new ATOM 0 HD21 LEU A 72 8.757 1.275 -12.867 0.70 0.97 H new ATOM 0 HD22 LEU A 72 9.826 1.190 -11.447 0.70 0.97 H new ATOM 0 HD23 LEU A 72 10.028 0.033 -12.784 0.70 0.97 H new ATOM 1042 N ASP A 73 8.423 -3.175 -12.698 0.90 0.14 N ATOM 1043 CA ASP A 73 9.603 -2.603 -13.324 1.00 0.97 C ATOM 1044 C ASP A 73 9.484 -2.700 -14.846 1.20 0.77 C ATOM 1045 O ASP A 73 9.039 -3.691 -15.411 1.70 0.24 O ATOM 1046 CB ASP A 73 10.849 -3.310 -12.788 1.50 0.54 C ATOM 1047 CG ASP A 73 12.008 -3.284 -13.789 2.00 0.77 C ATOM 1048 OD1 ASP A 73 11.979 -4.062 -14.740 2.30 0.63 O ATOM 1049 OD2 ASP A 73 12.925 -2.485 -13.604 2.80 0.77 O ATOM 0 H ASP A 73 7.572 -3.158 -13.261 0.90 0.14 H new ATOM 0 HA ASP A 73 9.690 -1.545 -13.078 1.00 0.97 H new ATOM 0 HB2 ASP A 73 11.163 -2.834 -11.859 1.50 0.54 H new ATOM 0 HB3 ASP A 73 10.602 -4.344 -12.548 1.50 0.54 H new ATOM 1054 N ASP A 74 9.924 -1.584 -15.453 1.30 0.98 N ATOM 1055 CA ASP A 74 9.918 -1.507 -16.900 1.80 0.55 C ATOM 1056 C ASP A 74 8.577 -1.986 -17.443 1.40 0.07 C ATOM 1057 O ASP A 74 8.448 -3.037 -18.058 1.80 0.78 O ATOM 1058 CB ASP A 74 11.074 -2.318 -17.486 2.60 0.89 C ATOM 1059 CG ASP A 74 11.650 -1.605 -18.711 3.20 0.45 C ATOM 1060 OD1 ASP A 74 11.246 -0.474 -18.977 3.60 0.18 O ATOM 1061 OD2 ASP A 74 12.496 -2.189 -19.386 3.70 0.90 O ATOM 0 H ASP A 74 10.275 -0.756 -14.972 1.30 0.98 H new ATOM 0 HA ASP A 74 10.056 -0.468 -17.200 1.80 0.55 H new ATOM 0 HB2 ASP A 74 11.852 -2.452 -16.734 2.60 0.89 H new ATOM 0 HB3 ASP A 74 10.726 -3.313 -17.765 2.60 0.89 H new ATOM 1066 N GLY A 75 7.596 -1.117 -17.154 1.00 0.84 N ATOM 1067 CA GLY A 75 7.384 0.032 -18.012 1.10 0.93 C ATOM 1068 C GLY A 75 8.233 1.205 -17.548 1.10 0.24 C ATOM 1069 O GLY A 75 9.364 1.443 -17.954 1.40 0.38 O ATOM 0 H GLY A 75 6.963 -1.192 -16.358 1.00 0.84 H new ATOM 0 HA2 GLY A 75 7.637 -0.223 -19.041 1.10 0.93 H new ATOM 0 HA3 GLY A 75 6.330 0.311 -18.002 1.10 0.93 H new ATOM 1073 N PHE A 76 7.527 1.907 -16.666 0.90 0.60 N ATOM 1074 CA PHE A 76 8.117 2.282 -15.392 0.90 0.04 C ATOM 1075 C PHE A 76 7.027 2.293 -14.312 0.80 0.34 C ATOM 1076 O PHE A 76 6.920 3.206 -13.502 0.80 0.53 O ATOM 1077 CB PHE A 76 8.765 3.660 -15.497 1.00 0.82 C ATOM 1078 CG PHE A 76 10.105 3.699 -14.822 1.20 0.48 C ATOM 1079 CD1 PHE A 76 11.202 2.915 -15.329 2.00 0.32 C ATOM 1080 CD2 PHE A 76 10.303 4.527 -13.659 1.80 0.77 C ATOM 1081 CE1 PHE A 76 12.486 2.956 -14.679 2.70 0.42 C ATOM 1082 CE2 PHE A 76 11.585 4.571 -13.008 2.50 0.62 C ATOM 1083 CZ PHE A 76 12.676 3.784 -13.518 2.80 0.26 C ATOM 0 H PHE A 76 6.567 2.220 -16.808 0.90 0.60 H new ATOM 0 HA PHE A 76 8.886 1.558 -15.123 0.90 0.04 H new ATOM 0 HB2 PHE A 76 8.879 3.929 -16.547 1.00 0.82 H new ATOM 0 HB3 PHE A 76 8.109 4.405 -15.047 1.00 0.82 H new ATOM 0 HD1 PHE A 76 11.061 2.293 -16.201 2.00 0.32 H new ATOM 0 HD2 PHE A 76 9.485 5.117 -13.274 1.80 0.77 H new ATOM 0 HE1 PHE A 76 13.305 2.366 -15.062 2.70 0.42 H new ATOM 0 HE2 PHE A 76 11.728 5.194 -12.138 2.50 0.62 H new ATOM 0 HZ PHE A 76 13.638 3.815 -13.029 2.80 0.26 H new ATOM 1093 N ILE A 77 6.234 1.209 -14.381 0.80 0.08 N ATOM 1094 CA ILE A 77 4.843 1.280 -13.967 0.80 0.07 C ATOM 1095 C ILE A 77 4.745 1.960 -12.603 0.70 0.03 C ATOM 1096 O ILE A 77 5.716 2.081 -11.871 0.80 0.75 O ATOM 1097 CB ILE A 77 4.209 -0.126 -13.985 0.90 0.43 C ATOM 1098 CG1 ILE A 77 3.092 -0.338 -12.958 1.10 0.10 C ATOM 1099 CG2 ILE A 77 5.253 -1.227 -13.828 0.90 0.48 C ATOM 1100 CD1 ILE A 77 3.619 -0.495 -11.531 1.20 0.24 C ATOM 0 H ILE A 77 6.536 0.294 -14.715 0.80 0.08 H new ATOM 0 HA ILE A 77 4.274 1.888 -14.671 0.80 0.07 H new ATOM 0 HB ILE A 77 3.749 -0.191 -14.971 0.90 0.43 H new ATOM 0 HG12 ILE A 77 2.405 0.508 -12.996 1.10 0.10 H new ATOM 0 HG13 ILE A 77 2.520 -1.225 -13.229 1.10 0.10 H new ATOM 0 HG21 ILE A 77 4.762 -2.200 -13.846 0.90 0.48 H new ATOM 0 HG22 ILE A 77 5.970 -1.167 -14.646 0.90 0.48 H new ATOM 0 HG23 ILE A 77 5.774 -1.102 -12.879 0.90 0.48 H new ATOM 0 HD11 ILE A 77 2.782 -0.642 -10.848 1.20 0.24 H new ATOM 0 HD12 ILE A 77 4.284 -1.357 -11.481 1.20 0.24 H new ATOM 0 HD13 ILE A 77 4.167 0.403 -11.245 1.20 0.24 H new ATOM 1112 N CYS A 78 3.508 2.391 -12.326 0.50 0.53 N ATOM 1113 CA CYS A 78 3.250 3.163 -11.123 0.50 0.70 C ATOM 1114 C CYS A 78 1.740 3.278 -10.906 0.70 0.87 C ATOM 1115 O CYS A 78 1.221 3.080 -9.815 1.70 0.17 O ATOM 1116 CB CYS A 78 3.848 4.563 -11.239 0.40 0.83 C ATOM 1117 SG CYS A 78 4.881 4.994 -9.817 1.00 0.95 S ATOM 0 H CYS A 78 2.690 2.218 -12.911 0.50 0.53 H new ATOM 0 HA CYS A 78 3.713 2.653 -10.278 0.50 0.70 H new ATOM 0 HB2 CYS A 78 4.444 4.626 -12.150 0.40 0.83 H new ATOM 0 HB3 CYS A 78 3.043 5.292 -11.334 0.40 0.83 H new