USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 225 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 14 THR OG1 : rot 150:sc= -1.09 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -5! C(o=-7.4!,f=-5!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 150:sc= -0.178 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -1.46 F(o=-2.8!,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -4.559 8.369 -10.857 1.00 0.00 N ATOM 60 CA GLY A 7 -4.055 7.143 -10.262 1.00 0.00 C ATOM 61 C GLY A 7 -5.203 6.255 -9.778 1.00 0.00 C ATOM 62 O GLY A 7 -6.292 6.747 -9.485 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.454 6.601 -10.992 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.399 7.384 -9.425 1.00 0.00 H new ATOM 66 N ARG A 8 -4.921 4.962 -9.711 1.00 0.00 N ATOM 67 CA ARG A 8 -5.917 4.001 -9.268 1.00 0.00 C ATOM 68 C ARG A 8 -5.318 3.063 -8.218 1.00 0.00 C ATOM 69 O ARG A 8 -4.591 2.130 -8.556 1.00 0.00 O ATOM 70 CB ARG A 8 -6.442 3.173 -10.442 1.00 0.00 C ATOM 71 CG ARG A 8 -6.238 3.908 -11.767 1.00 0.00 C ATOM 72 CD ARG A 8 -7.152 5.132 -11.862 1.00 0.00 C ATOM 73 NE ARG A 8 -7.904 5.104 -13.136 1.00 0.00 N ATOM 74 CZ ARG A 8 -9.042 4.420 -13.322 1.00 0.00 C ATOM 75 NH1 ARG A 8 -9.564 3.704 -12.318 1.00 0.00 N ATOM 76 NH2 ARG A 8 -9.656 4.452 -14.513 1.00 0.00 N ATOM 0 H ARG A 8 -4.017 4.558 -9.956 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.746 4.558 -8.832 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.928 2.212 -10.472 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.502 2.963 -10.298 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.197 4.219 -11.858 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.442 3.232 -12.597 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.845 5.145 -11.021 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.559 6.045 -11.800 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.533 5.638 -13.922 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.096 3.679 -11.412 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.430 3.184 -12.459 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.257 4.997 -15.278 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.522 3.932 -14.655 1.00 0.00 H new ATOM 90 N TRP A 9 -5.647 3.342 -6.965 1.00 0.00 N ATOM 91 CA TRP A 9 -5.151 2.535 -5.863 1.00 0.00 C ATOM 92 C TRP A 9 -6.307 2.304 -4.888 1.00 0.00 C ATOM 93 O TRP A 9 -7.365 2.919 -5.018 1.00 0.00 O ATOM 94 CB TRP A 9 -3.936 3.192 -5.205 1.00 0.00 C ATOM 95 CG TRP A 9 -2.807 3.531 -6.180 1.00 0.00 C ATOM 96 CD1 TRP A 9 -2.851 4.348 -7.242 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.456 3.026 -6.141 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.632 4.405 -7.887 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.757 3.576 -7.195 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.844 2.133 -5.243 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.591 3.295 -7.452 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.503 1.863 -5.513 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.220 2.409 -6.570 1.00 0.00 C ATOM 0 H TRP A 9 -6.251 4.116 -6.689 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.800 1.568 -6.222 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.257 4.106 -4.705 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.549 2.526 -4.434 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.730 4.893 -7.554 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.414 4.954 -8.718 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.371 1.691 -4.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.116 3.738 -8.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.021 1.183 -4.853 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.259 2.151 -6.711 1.00 0.00 H new ATOM 114 N VAL A 10 -6.067 1.417 -3.935 1.00 0.00 N ATOM 115 CA VAL A 10 -7.075 1.097 -2.939 1.00 0.00 C ATOM 116 C VAL A 10 -6.386 0.670 -1.641 1.00 0.00 C ATOM 117 O VAL A 10 -5.450 -0.127 -1.664 1.00 0.00 O ATOM 118 CB VAL A 10 -8.033 0.036 -3.485 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.202 0.684 -4.230 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.294 -0.959 -4.382 1.00 0.00 C ATOM 0 H VAL A 10 -5.189 0.909 -3.831 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.680 1.975 -2.712 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.441 -0.516 -2.638 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.868 -0.092 -4.608 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.752 1.334 -3.549 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.820 1.272 -5.064 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.997 -1.703 -4.757 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.845 -0.428 -5.221 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.513 -1.456 -3.807 1.00 0.00 H new ATOM 130 N GLU A 11 -6.877 1.219 -0.539 1.00 0.00 N ATOM 131 CA GLU A 11 -6.321 0.904 0.765 1.00 0.00 C ATOM 132 C GLU A 11 -6.957 -0.371 1.321 1.00 0.00 C ATOM 133 O GLU A 11 -8.179 -0.467 1.420 1.00 0.00 O ATOM 134 CB GLU A 11 -6.501 2.074 1.735 1.00 0.00 C ATOM 135 CG GLU A 11 -5.904 1.748 3.105 1.00 0.00 C ATOM 136 CD GLU A 11 -5.995 2.953 4.044 1.00 0.00 C ATOM 137 OE1 GLU A 11 -6.220 4.065 3.520 1.00 0.00 O ATOM 138 OE2 GLU A 11 -5.838 2.734 5.265 1.00 0.00 O ATOM 0 H GLU A 11 -7.654 1.880 -0.523 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.251 0.731 0.649 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.022 2.965 1.328 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.561 2.303 1.842 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.431 0.901 3.543 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.862 1.450 2.990 1.00 0.00 H new ATOM 145 N GLY A 12 -6.099 -1.320 1.668 1.00 0.00 N ATOM 146 CA GLY A 12 -6.563 -2.586 2.210 1.00 0.00 C ATOM 147 C GLY A 12 -5.718 -3.008 3.414 1.00 0.00 C ATOM 148 O GLY A 12 -5.394 -2.185 4.269 1.00 0.00 O ATOM 0 H GLY A 12 -5.086 -1.237 1.584 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.608 -2.498 2.507 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.515 -3.355 1.439 1.00 0.00 H new ATOM 152 N ILE A 13 -5.386 -4.290 3.443 1.00 0.00 N ATOM 153 CA ILE A 13 -4.585 -4.832 4.528 1.00 0.00 C ATOM 154 C ILE A 13 -3.753 -6.005 4.006 1.00 0.00 C ATOM 155 O ILE A 13 -4.083 -6.596 2.979 1.00 0.00 O ATOM 156 CB ILE A 13 -5.473 -5.190 5.721 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.090 -3.936 6.343 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.700 -6.019 6.750 1.00 0.00 C ATOM 159 CD1 ILE A 13 -5.008 -3.022 6.922 1.00 0.00 C ATOM 0 H ILE A 13 -5.657 -4.970 2.732 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.884 -4.083 4.895 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.296 -5.808 5.361 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.662 -3.396 5.589 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.789 -4.222 7.129 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.354 -6.260 7.588 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.350 -6.941 6.286 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.845 -5.447 7.110 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.473 -2.138 7.358 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.453 -3.557 7.693 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.325 -2.718 6.128 1.00 0.00 H new ATOM 171 N THR A 14 -2.689 -6.306 4.736 1.00 0.00 N ATOM 172 CA THR A 14 -1.808 -7.397 4.359 1.00 0.00 C ATOM 173 C THR A 14 -1.888 -8.527 5.388 1.00 0.00 C ATOM 174 O THR A 14 -2.782 -8.540 6.233 1.00 0.00 O ATOM 175 CB THR A 14 -0.397 -6.829 4.190 1.00 0.00 C ATOM 176 OG1 THR A 14 -0.011 -6.459 5.511 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.387 -5.509 3.416 1.00 0.00 C ATOM 0 H THR A 14 -2.418 -5.813 5.587 1.00 0.00 H new ATOM 0 HA THR A 14 -2.112 -7.840 3.411 1.00 0.00 H new ATOM 0 HB THR A 14 0.228 -7.558 3.674 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.961 -6.543 5.603 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.638 -5.149 3.324 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.807 -5.667 2.422 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.985 -4.770 3.949 1.00 0.00 H new ATOM 185 N SER A 15 -0.942 -9.449 5.283 1.00 0.00 N ATOM 186 CA SER A 15 -0.894 -10.580 6.193 1.00 0.00 C ATOM 187 C SER A 15 -1.118 -10.105 7.630 1.00 0.00 C ATOM 188 O SER A 15 -2.253 -10.056 8.103 1.00 0.00 O ATOM 189 CB SER A 15 0.439 -11.322 6.081 1.00 0.00 C ATOM 190 OG SER A 15 0.389 -12.365 5.111 1.00 0.00 O ATOM 0 H SER A 15 -0.202 -9.435 4.581 1.00 0.00 H new ATOM 0 HA SER A 15 -1.689 -11.274 5.918 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.226 -10.616 5.814 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.703 -11.742 7.052 1.00 0.00 H new ATOM 0 HG SER A 15 1.259 -12.814 5.068 1.00 0.00 H new ATOM 196 N GLU A 16 -0.017 -9.766 8.286 1.00 0.00 N ATOM 197 CA GLU A 16 -0.079 -9.297 9.659 1.00 0.00 C ATOM 198 C GLU A 16 -1.319 -8.425 9.867 1.00 0.00 C ATOM 199 O GLU A 16 -2.178 -8.747 10.686 1.00 0.00 O ATOM 200 CB GLU A 16 1.195 -8.537 10.037 1.00 0.00 C ATOM 201 CG GLU A 16 1.502 -8.689 11.528 1.00 0.00 C ATOM 202 CD GLU A 16 2.008 -10.098 11.843 1.00 0.00 C ATOM 203 OE1 GLU A 16 3.035 -10.480 11.243 1.00 0.00 O ATOM 204 OE2 GLU A 16 1.355 -10.762 12.678 1.00 0.00 O ATOM 0 H GLU A 16 0.923 -9.807 7.891 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.154 -10.164 10.315 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.034 -8.911 9.449 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.079 -7.481 9.792 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.251 -7.955 11.825 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.604 -8.482 12.111 1.00 0.00 H new ATOM 211 N GLY A 17 -1.372 -7.338 9.112 1.00 0.00 N ATOM 212 CA GLY A 17 -2.493 -6.417 9.203 1.00 0.00 C ATOM 213 C GLY A 17 -2.041 -4.977 8.950 1.00 0.00 C ATOM 214 O GLY A 17 -2.445 -4.062 9.666 1.00 0.00 O ATOM 0 H GLY A 17 -0.657 -7.074 8.434 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.257 -6.695 8.477 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.950 -6.491 10.190 1.00 0.00 H new ATOM 218 N TYR A 18 -1.211 -4.822 7.930 1.00 0.00 N ATOM 219 CA TYR A 18 -0.700 -3.509 7.573 1.00 0.00 C ATOM 220 C TYR A 18 -1.546 -2.874 6.467 1.00 0.00 C ATOM 221 O TYR A 18 -1.865 -3.525 5.474 1.00 0.00 O ATOM 222 CB TYR A 18 0.718 -3.737 7.047 1.00 0.00 C ATOM 223 CG TYR A 18 1.737 -4.081 8.135 1.00 0.00 C ATOM 224 CD1 TYR A 18 1.914 -5.393 8.525 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.480 -3.080 8.727 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.873 -5.717 9.549 1.00 0.00 C ATOM 227 CE2 TYR A 18 3.439 -3.404 9.751 1.00 0.00 C ATOM 228 CZ TYR A 18 3.589 -4.706 10.111 1.00 0.00 C ATOM 229 OH TYR A 18 4.494 -5.012 11.079 1.00 0.00 O ATOM 0 H TYR A 18 -0.879 -5.584 7.339 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.724 -2.841 8.434 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.697 -4.544 6.314 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.049 -2.840 6.524 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.333 -6.177 8.062 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.342 -2.053 8.422 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.021 -6.740 9.864 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.026 -2.630 10.222 1.00 0.00 H new ATOM 0 HH TYR A 18 4.932 -4.192 11.388 1.00 0.00 H new ATOM 239 N HIS A 19 -1.884 -1.610 6.677 1.00 0.00 N ATOM 240 CA HIS A 19 -2.686 -0.880 5.710 1.00 0.00 C ATOM 241 C HIS A 19 -1.814 -0.478 4.519 1.00 0.00 C ATOM 242 O HIS A 19 -1.079 0.506 4.588 1.00 0.00 O ATOM 243 CB HIS A 19 -3.377 0.315 6.370 1.00 0.00 C ATOM 244 CG HIS A 19 -4.164 -0.038 7.610 1.00 0.00 C ATOM 245 ND1 HIS A 19 -3.950 -0.994 8.559 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.319 0.629 7.980 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.921 -0.914 9.460 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.771 0.091 9.103 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.617 -1.073 7.502 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.481 -1.522 5.332 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.624 1.059 6.630 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -4.047 0.779 5.647 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.774 1.449 7.444 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.022 -1.542 10.333 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.608 0.378 9.611 1.00 0.00 H new ATOM 256 N TYR A 20 -1.925 -1.259 3.455 1.00 0.00 N ATOM 257 CA TYR A 20 -1.156 -0.996 2.251 1.00 0.00 C ATOM 258 C TYR A 20 -2.062 -0.518 1.115 1.00 0.00 C ATOM 259 O TYR A 20 -3.285 -0.522 1.247 1.00 0.00 O ATOM 260 CB TYR A 20 -0.524 -2.332 1.854 1.00 0.00 C ATOM 261 CG TYR A 20 -1.428 -3.217 0.994 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.467 -3.915 1.576 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.204 -3.318 -0.364 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.318 -4.748 0.766 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.055 -4.151 -1.174 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.070 -4.825 -0.569 1.00 0.00 C ATOM 267 OH TYR A 20 -3.874 -5.612 -1.333 1.00 0.00 O ATOM 0 H TYR A 20 -2.536 -2.074 3.402 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.413 -0.219 2.433 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.400 -2.138 1.310 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.253 -2.877 2.758 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.642 -3.836 2.639 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.391 -2.772 -0.819 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.135 -5.299 1.209 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.891 -4.239 -2.238 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.581 -5.570 -2.267 1.00 0.00 H new ATOM 277 N TYR A 21 -1.427 -0.116 0.023 1.00 0.00 N ATOM 278 CA TYR A 21 -2.161 0.365 -1.135 1.00 0.00 C ATOM 279 C TYR A 21 -1.834 -0.469 -2.376 1.00 0.00 C ATOM 280 O TYR A 21 -0.669 -0.614 -2.742 1.00 0.00 O ATOM 281 CB TYR A 21 -1.692 1.803 -1.364 1.00 0.00 C ATOM 282 CG TYR A 21 -1.838 2.708 -0.139 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.068 2.849 0.471 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.741 3.383 0.356 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.206 3.701 1.624 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.879 4.235 1.509 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.105 4.351 2.086 1.00 0.00 C ATOM 288 OH TYR A 21 -2.235 5.156 3.175 1.00 0.00 O ATOM 0 H TYR A 21 -0.413 -0.114 -0.084 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.235 0.298 -0.964 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.646 1.789 -1.670 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.260 2.232 -2.190 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.927 2.321 0.084 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.221 3.272 -0.121 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.163 3.821 2.111 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.029 4.769 1.906 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.367 5.554 3.393 1.00 0.00 H new ATOM 298 N TYR A 22 -2.884 -0.995 -2.989 1.00 0.00 N ATOM 299 CA TYR A 22 -2.724 -1.810 -4.181 1.00 0.00 C ATOM 300 C TYR A 22 -2.981 -0.989 -5.446 1.00 0.00 C ATOM 301 O TYR A 22 -3.458 0.142 -5.369 1.00 0.00 O ATOM 302 CB TYR A 22 -3.778 -2.915 -4.081 1.00 0.00 C ATOM 303 CG TYR A 22 -4.131 -3.561 -5.422 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.339 -4.570 -5.932 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.242 -3.135 -6.122 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.671 -5.178 -7.194 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.574 -3.744 -7.384 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.772 -4.735 -7.858 1.00 0.00 C ATOM 309 OH TYR A 22 -5.086 -5.309 -9.050 1.00 0.00 O ATOM 0 H TYR A 22 -3.849 -0.873 -2.682 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.710 -2.204 -4.243 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.417 -3.687 -3.401 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.684 -2.500 -3.640 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.470 -4.903 -5.384 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.862 -2.345 -5.723 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.059 -5.968 -7.604 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.441 -3.421 -7.942 1.00 0.00 H new ATOM 0 HH TYR A 22 -6.057 -5.282 -9.181 1.00 0.00 H new ATOM 319 N ASP A 23 -2.654 -1.590 -6.580 1.00 0.00 N ATOM 320 CA ASP A 23 -2.843 -0.929 -7.860 1.00 0.00 C ATOM 321 C ASP A 23 -3.645 -1.843 -8.788 1.00 0.00 C ATOM 322 O ASP A 23 -3.274 -2.996 -9.002 1.00 0.00 O ATOM 323 CB ASP A 23 -1.501 -0.633 -8.531 1.00 0.00 C ATOM 324 CG ASP A 23 -1.093 0.841 -8.541 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.012 1.684 -8.448 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.127 1.092 -8.641 1.00 0.00 O ATOM 0 H ASP A 23 -2.259 -2.529 -6.639 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.370 0.008 -7.681 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.724 -1.206 -8.024 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.540 -0.990 -9.560 1.00 0.00 H new ATOM 331 N LEU A 24 -4.730 -1.295 -9.315 1.00 0.00 N ATOM 332 CA LEU A 24 -5.587 -2.047 -10.215 1.00 0.00 C ATOM 333 C LEU A 24 -5.110 -1.844 -11.655 1.00 0.00 C ATOM 334 O LEU A 24 -5.302 -2.713 -12.504 1.00 0.00 O ATOM 335 CB LEU A 24 -7.054 -1.673 -9.996 1.00 0.00 C ATOM 336 CG LEU A 24 -7.314 -0.261 -9.466 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.685 0.249 -9.916 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.153 -0.207 -7.945 1.00 0.00 C ATOM 0 H LEU A 24 -5.035 -0.338 -9.136 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.519 -3.114 -10.003 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.583 -1.788 -10.942 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.490 -2.388 -9.298 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.566 0.407 -9.892 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.845 1.254 -9.526 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.725 0.271 -11.005 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.462 -0.415 -9.538 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.343 0.808 -7.595 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.863 -0.891 -7.479 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.138 -0.499 -7.676 1.00 0.00 H new ATOM 350 N ILE A 25 -4.497 -0.692 -11.885 1.00 0.00 N ATOM 351 CA ILE A 25 -3.991 -0.364 -13.207 1.00 0.00 C ATOM 352 C ILE A 25 -3.415 -1.625 -13.855 1.00 0.00 C ATOM 353 O ILE A 25 -3.960 -2.126 -14.838 1.00 0.00 O ATOM 354 CB ILE A 25 -2.995 0.795 -13.127 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.671 2.062 -12.599 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.316 1.028 -14.478 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.169 2.406 -11.195 1.00 0.00 C ATOM 0 H ILE A 25 -4.339 0.026 -11.178 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.800 -0.016 -13.849 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.214 0.526 -12.416 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.471 2.894 -13.275 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.752 1.921 -12.578 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.613 1.857 -14.394 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -1.780 0.127 -14.776 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.070 1.267 -15.228 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.665 3.310 -10.843 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.392 1.582 -10.517 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.092 2.571 -11.224 1.00 0.00 H new ATOM 369 N SER A 26 -2.322 -2.103 -13.278 1.00 0.00 N ATOM 370 CA SER A 26 -1.667 -3.296 -13.787 1.00 0.00 C ATOM 371 C SER A 26 -1.591 -4.359 -12.690 1.00 0.00 C ATOM 372 O SER A 26 -1.756 -5.548 -12.960 1.00 0.00 O ATOM 373 CB SER A 26 -0.267 -2.973 -14.312 1.00 0.00 C ATOM 374 OG SER A 26 -0.146 -3.238 -15.707 1.00 0.00 O ATOM 0 H SER A 26 -1.874 -1.685 -12.463 1.00 0.00 H new ATOM 0 HA SER A 26 -2.257 -3.683 -14.618 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.041 -1.924 -14.121 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.470 -3.562 -13.766 1.00 0.00 H new ATOM 0 HG SER A 26 0.761 -3.017 -16.004 1.00 0.00 H new ATOM 380 N GLY A 27 -1.341 -3.894 -11.475 1.00 0.00 N ATOM 381 CA GLY A 27 -1.241 -4.790 -10.336 1.00 0.00 C ATOM 382 C GLY A 27 0.048 -4.538 -9.551 1.00 0.00 C ATOM 383 O GLY A 27 0.810 -5.467 -9.287 1.00 0.00 O ATOM 0 H GLY A 27 -1.205 -2.907 -11.255 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.102 -4.650 -9.682 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.266 -5.824 -10.679 1.00 0.00 H new ATOM 387 N ALA A 28 0.253 -3.277 -9.201 1.00 0.00 N ATOM 388 CA ALA A 28 1.437 -2.891 -8.452 1.00 0.00 C ATOM 389 C ALA A 28 1.086 -2.794 -6.966 1.00 0.00 C ATOM 390 O ALA A 28 -0.080 -2.910 -6.591 1.00 0.00 O ATOM 391 CB ALA A 28 1.986 -1.576 -9.008 1.00 0.00 C ATOM 0 H ALA A 28 -0.381 -2.509 -9.422 1.00 0.00 H new ATOM 0 HA ALA A 28 2.220 -3.642 -8.558 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.874 -1.286 -8.446 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.247 -1.706 -10.058 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.229 -0.798 -8.916 1.00 0.00 H new ATOM 397 N SER A 29 2.116 -2.584 -6.160 1.00 0.00 N ATOM 398 CA SER A 29 1.931 -2.471 -4.723 1.00 0.00 C ATOM 399 C SER A 29 2.998 -1.549 -4.129 1.00 0.00 C ATOM 400 O SER A 29 4.137 -1.532 -4.593 1.00 0.00 O ATOM 401 CB SER A 29 1.983 -3.844 -4.051 1.00 0.00 C ATOM 402 OG SER A 29 3.165 -4.562 -4.394 1.00 0.00 O ATOM 0 H SER A 29 3.082 -2.489 -6.475 1.00 0.00 H new ATOM 0 HA SER A 29 0.946 -2.043 -4.538 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.935 -3.720 -2.969 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.108 -4.424 -4.344 1.00 0.00 H new ATOM 0 HG SER A 29 3.161 -5.432 -3.944 1.00 0.00 H new ATOM 408 N GLN A 30 2.592 -0.804 -3.111 1.00 0.00 N ATOM 409 CA GLN A 30 3.499 0.118 -2.449 1.00 0.00 C ATOM 410 C GLN A 30 2.972 0.472 -1.057 1.00 0.00 C ATOM 411 O GLN A 30 1.764 0.472 -0.828 1.00 0.00 O ATOM 412 CB GLN A 30 3.713 1.376 -3.292 1.00 0.00 C ATOM 413 CG GLN A 30 4.149 2.554 -2.417 1.00 0.00 C ATOM 414 CD GLN A 30 4.783 3.660 -3.264 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.462 4.890 -2.874 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.515 3.412 -4.208 1.00 0.00 N flip ATOM 0 H GLN A 30 1.647 -0.820 -2.729 1.00 0.00 H new ATOM 0 HA GLN A 30 4.466 -0.371 -2.336 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.469 1.184 -4.053 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.791 1.629 -3.816 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.288 2.951 -1.879 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.862 2.211 -1.667 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.720 2.444 -4.453 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.922 4.173 -4.752 1.00 0.00 H new ATOM 425 N TRP A 31 3.905 0.766 -0.163 1.00 0.00 N ATOM 426 CA TRP A 31 3.551 1.122 1.200 1.00 0.00 C ATOM 427 C TRP A 31 3.195 2.610 1.223 1.00 0.00 C ATOM 428 O TRP A 31 2.108 2.985 1.661 1.00 0.00 O ATOM 429 CB TRP A 31 4.676 0.762 2.171 1.00 0.00 C ATOM 430 CG TRP A 31 5.186 -0.674 2.028 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.420 -1.082 1.699 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.421 -1.882 2.223 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.505 -2.459 1.669 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.251 -2.961 1.997 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.072 -2.057 2.579 1.00 0.00 C ATOM 436 CZ2 TRP A 31 4.825 -4.290 2.102 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.662 -3.392 2.680 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.485 -4.489 2.456 1.00 0.00 C ATOM 0 H TRP A 31 4.906 0.765 -0.357 1.00 0.00 H new ATOM 0 HA TRP A 31 2.685 0.551 1.534 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.508 1.449 2.018 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.323 0.911 3.191 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.244 -0.417 1.485 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.336 -3.008 1.447 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.405 -1.227 2.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.494 -5.118 1.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.634 -3.582 2.951 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.093 -5.490 2.554 1.00 0.00 H new ATOM 449 N GLU A 32 4.130 3.417 0.745 1.00 0.00 N ATOM 450 CA GLU A 32 3.929 4.855 0.705 1.00 0.00 C ATOM 451 C GLU A 32 2.634 5.190 -0.037 1.00 0.00 C ATOM 452 O GLU A 32 2.059 4.333 -0.707 1.00 0.00 O ATOM 453 CB GLU A 32 5.126 5.559 0.063 1.00 0.00 C ATOM 454 CG GLU A 32 6.282 5.692 1.057 1.00 0.00 C ATOM 455 CD GLU A 32 7.626 5.758 0.329 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.695 5.199 -0.787 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.554 6.365 0.905 1.00 0.00 O ATOM 0 H GLU A 32 5.030 3.102 0.382 1.00 0.00 H new ATOM 0 HA GLU A 32 3.842 5.218 1.729 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.456 4.998 -0.811 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.827 6.547 -0.287 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.146 6.590 1.660 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.277 4.844 1.742 1.00 0.00 H new ATOM 464 N LYS A 33 2.212 6.437 0.106 1.00 0.00 N ATOM 465 CA LYS A 33 0.995 6.896 -0.543 1.00 0.00 C ATOM 466 C LYS A 33 1.349 7.534 -1.887 1.00 0.00 C ATOM 467 O LYS A 33 2.178 8.441 -1.949 1.00 0.00 O ATOM 468 CB LYS A 33 0.207 7.819 0.388 1.00 0.00 C ATOM 469 CG LYS A 33 -1.289 7.773 0.068 1.00 0.00 C ATOM 470 CD LYS A 33 -2.004 9.012 0.611 1.00 0.00 C ATOM 471 CE LYS A 33 -2.342 8.844 2.093 1.00 0.00 C ATOM 472 NZ LYS A 33 -2.741 10.142 2.684 1.00 0.00 N ATOM 0 H LYS A 33 2.691 7.145 0.662 1.00 0.00 H new ATOM 0 HA LYS A 33 0.334 6.055 -0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.370 7.522 1.424 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.573 8.841 0.288 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.432 7.710 -1.011 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.730 6.875 0.501 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.372 9.890 0.476 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.918 9.187 0.043 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.150 8.121 2.208 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.479 8.445 2.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.967 10.010 3.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.959 10.821 2.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.578 10.508 2.186 1.00 0.00 H new ATOM 486 N PRO A 34 0.685 7.024 -2.959 1.00 0.00 N ATOM 487 CA PRO A 34 0.921 7.534 -4.298 1.00 0.00 C ATOM 488 C PRO A 34 0.253 8.897 -4.491 1.00 0.00 C ATOM 489 O PRO A 34 -0.917 9.073 -4.153 1.00 0.00 O ATOM 490 CB PRO A 34 0.370 6.466 -5.229 1.00 0.00 C ATOM 491 CG PRO A 34 -0.567 5.619 -4.383 1.00 0.00 C ATOM 492 CD PRO A 34 -0.304 5.950 -2.923 1.00 0.00 C ATOM 0 HA PRO A 34 1.977 7.713 -4.500 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.160 6.915 -6.068 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.174 5.860 -5.647 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.606 5.826 -4.640 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -0.397 4.559 -4.571 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.216 6.268 -2.419 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.073 5.082 -2.382 1.00 0.00 H new ATOM 500 N GLU A 35 1.025 9.828 -5.033 1.00 0.00 N ATOM 501 CA GLU A 35 0.523 11.170 -5.274 1.00 0.00 C ATOM 502 C GLU A 35 -0.792 11.112 -6.054 1.00 0.00 C ATOM 503 O GLU A 35 -0.793 10.872 -7.260 1.00 0.00 O ATOM 504 CB GLU A 35 1.560 12.019 -6.011 1.00 0.00 C ATOM 505 CG GLU A 35 1.191 13.503 -5.960 1.00 0.00 C ATOM 506 CD GLU A 35 2.436 14.372 -5.767 1.00 0.00 C ATOM 507 OE1 GLU A 35 3.373 13.880 -5.103 1.00 0.00 O ATOM 508 OE2 GLU A 35 2.421 15.507 -6.288 1.00 0.00 O ATOM 0 H GLU A 35 1.995 9.679 -5.312 1.00 0.00 H new ATOM 0 HA GLU A 35 0.332 11.644 -4.311 1.00 0.00 H new ATOM 0 HB2 GLU A 35 2.542 11.869 -5.563 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.630 11.694 -7.049 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.684 13.787 -6.882 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.490 13.679 -5.144 1.00 0.00 H new ATOM 515 N GLY A 36 -1.881 11.337 -5.333 1.00 0.00 N ATOM 516 CA GLY A 36 -3.200 11.314 -5.942 1.00 0.00 C ATOM 517 C GLY A 36 -4.206 10.593 -5.043 1.00 0.00 C ATOM 518 O GLY A 36 -5.350 11.027 -4.913 1.00 0.00 O ATOM 0 H GLY A 36 -1.877 11.536 -4.333 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.537 12.334 -6.126 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.149 10.815 -6.910 1.00 0.00 H new ATOM 522 N PHE A 37 -3.744 9.505 -4.445 1.00 0.00 N ATOM 523 CA PHE A 37 -4.590 8.720 -3.562 1.00 0.00 C ATOM 524 C PHE A 37 -5.394 9.624 -2.626 1.00 0.00 C ATOM 525 O PHE A 37 -4.866 10.598 -2.092 1.00 0.00 O ATOM 526 CB PHE A 37 -3.663 7.835 -2.725 1.00 0.00 C ATOM 527 CG PHE A 37 -4.351 6.609 -2.122 1.00 0.00 C ATOM 528 CD1 PHE A 37 -4.956 5.701 -2.934 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.357 6.426 -0.775 1.00 0.00 C ATOM 530 CE1 PHE A 37 -5.594 4.563 -2.375 1.00 0.00 C ATOM 531 CE2 PHE A 37 -4.995 5.288 -0.215 1.00 0.00 C ATOM 532 CZ PHE A 37 -5.600 4.380 -1.027 1.00 0.00 C ATOM 0 H PHE A 37 -2.795 9.148 -4.554 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.295 8.131 -4.149 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -2.833 7.503 -3.349 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.237 8.433 -1.919 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -4.951 5.846 -4.004 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -3.876 7.147 -0.130 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.075 3.842 -3.020 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -5.000 5.143 0.855 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.085 3.514 -0.602 1.00 0.00 H new