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 140:sc= -1.05 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 152:sc= 0.26 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -5.57! C(o=-8.6!,f=-5.6!) 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 165:sc= -0.0458 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= -1.41 F(o=-2.1!,f=-1.4) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -4.701 8.372 -10.799 1.00 0.00 N ATOM 60 CA GLY A 7 -4.169 7.125 -10.275 1.00 0.00 C ATOM 61 C GLY A 7 -5.290 6.235 -9.735 1.00 0.00 C ATOM 62 O GLY A 7 -6.340 6.731 -9.328 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.628 6.598 -11.061 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.453 7.336 -9.481 1.00 0.00 H new ATOM 66 N ARG A 8 -5.030 4.936 -9.749 1.00 0.00 N ATOM 67 CA ARG A 8 -6.004 3.972 -9.266 1.00 0.00 C ATOM 68 C ARG A 8 -5.374 3.065 -8.208 1.00 0.00 C ATOM 69 O ARG A 8 -4.636 2.138 -8.540 1.00 0.00 O ATOM 70 CB ARG A 8 -6.543 3.112 -10.411 1.00 0.00 C ATOM 71 CG ARG A 8 -6.302 3.786 -11.764 1.00 0.00 C ATOM 72 CD ARG A 8 -7.224 4.993 -11.947 1.00 0.00 C ATOM 73 NE ARG A 8 -7.607 5.126 -13.370 1.00 0.00 N ATOM 74 CZ ARG A 8 -8.369 6.116 -13.854 1.00 0.00 C ATOM 75 NH1 ARG A 8 -8.835 7.065 -13.031 1.00 0.00 N ATOM 76 NH2 ARG A 8 -8.666 6.156 -15.160 1.00 0.00 N ATOM 0 H ARG A 8 -4.158 4.528 -10.087 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.831 4.529 -8.825 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.059 2.135 -10.396 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.610 2.941 -10.271 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.262 4.104 -11.836 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.472 3.069 -12.567 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.116 4.876 -11.331 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.721 5.900 -11.611 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.270 4.419 -14.024 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.610 7.033 -12.037 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.415 7.819 -13.399 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.312 5.433 -15.786 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.246 6.910 -15.528 1.00 0.00 H new ATOM 90 N TRP A 9 -5.686 3.363 -6.956 1.00 0.00 N ATOM 91 CA TRP A 9 -5.159 2.585 -5.847 1.00 0.00 C ATOM 92 C TRP A 9 -6.297 2.350 -4.852 1.00 0.00 C ATOM 93 O TRP A 9 -7.309 3.048 -4.884 1.00 0.00 O ATOM 94 CB TRP A 9 -3.949 3.278 -5.218 1.00 0.00 C ATOM 95 CG TRP A 9 -2.819 3.574 -6.206 1.00 0.00 C ATOM 96 CD1 TRP A 9 -2.858 4.356 -7.294 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.472 3.059 -6.152 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.640 4.382 -7.942 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.770 3.568 -7.226 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.866 2.191 -5.226 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.574 3.267 -7.475 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.477 1.900 -5.489 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.198 2.405 -6.566 1.00 0.00 C ATOM 0 H TRP A 9 -6.297 4.133 -6.684 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.794 1.618 -6.193 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.275 4.214 -4.763 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.561 2.651 -4.415 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.733 4.898 -7.622 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.419 4.903 -8.791 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.396 1.781 -4.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 1.101 3.678 -8.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 0.990 1.237 -4.808 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.235 2.133 -6.700 1.00 0.00 H new ATOM 114 N VAL A 10 -6.093 1.364 -3.991 1.00 0.00 N ATOM 115 CA VAL A 10 -7.089 1.027 -2.988 1.00 0.00 C ATOM 116 C VAL A 10 -6.384 0.606 -1.697 1.00 0.00 C ATOM 117 O VAL A 10 -5.475 -0.222 -1.724 1.00 0.00 O ATOM 118 CB VAL A 10 -8.036 -0.045 -3.530 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.069 0.565 -4.479 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.256 -1.168 -4.217 1.00 0.00 C ATOM 0 H VAL A 10 -5.252 0.787 -3.967 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.704 1.896 -2.754 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.572 -0.477 -2.685 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.730 -0.219 -4.850 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.656 1.312 -3.946 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.558 1.036 -5.319 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.952 -1.917 -4.593 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.682 -0.757 -5.047 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.578 -1.631 -3.500 1.00 0.00 H new ATOM 130 N GLU A 11 -6.831 1.195 -0.597 1.00 0.00 N ATOM 131 CA GLU A 11 -6.255 0.890 0.701 1.00 0.00 C ATOM 132 C GLU A 11 -6.910 -0.359 1.293 1.00 0.00 C ATOM 133 O GLU A 11 -8.135 -0.465 1.329 1.00 0.00 O ATOM 134 CB GLU A 11 -6.388 2.081 1.653 1.00 0.00 C ATOM 135 CG GLU A 11 -5.773 1.764 3.017 1.00 0.00 C ATOM 136 CD GLU A 11 -5.534 3.044 3.822 1.00 0.00 C ATOM 137 OE1 GLU A 11 -6.442 3.902 3.805 1.00 0.00 O ATOM 138 OE2 GLU A 11 -4.449 3.134 4.436 1.00 0.00 O ATOM 0 H GLU A 11 -7.585 1.882 -0.579 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.192 0.690 0.566 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.895 2.953 1.222 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.440 2.338 1.775 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.434 1.099 3.572 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.830 1.235 2.881 1.00 0.00 H new ATOM 145 N GLY A 12 -6.064 -1.275 1.743 1.00 0.00 N ATOM 146 CA GLY A 12 -6.545 -2.513 2.331 1.00 0.00 C ATOM 147 C GLY A 12 -5.696 -2.912 3.540 1.00 0.00 C ATOM 148 O GLY A 12 -5.393 -2.079 4.392 1.00 0.00 O ATOM 0 H GLY A 12 -5.049 -1.184 1.712 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.585 -2.395 2.635 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.519 -3.308 1.586 1.00 0.00 H new ATOM 152 N ILE A 13 -5.336 -4.187 3.575 1.00 0.00 N ATOM 153 CA ILE A 13 -4.528 -4.706 4.665 1.00 0.00 C ATOM 154 C ILE A 13 -3.664 -5.859 4.149 1.00 0.00 C ATOM 155 O ILE A 13 -4.007 -6.502 3.158 1.00 0.00 O ATOM 156 CB ILE A 13 -5.412 -5.086 5.854 1.00 0.00 C ATOM 157 CG1 ILE A 13 -6.028 -3.842 6.498 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.637 -5.931 6.867 1.00 0.00 C ATOM 159 CD1 ILE A 13 -4.945 -2.935 7.086 1.00 0.00 C ATOM 0 H ILE A 13 -5.589 -4.875 2.866 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.849 -3.938 5.035 1.00 0.00 H new ATOM 0 HB ILE A 13 -6.234 -5.700 5.486 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.605 -3.291 5.755 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.723 -4.141 7.283 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.289 -6.187 7.702 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.287 -6.845 6.387 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.782 -5.364 7.235 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.410 -2.059 7.537 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.386 -3.481 7.846 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.266 -2.618 6.294 1.00 0.00 H new ATOM 171 N THR A 14 -2.559 -6.086 4.845 1.00 0.00 N ATOM 172 CA THR A 14 -1.643 -7.149 4.469 1.00 0.00 C ATOM 173 C THR A 14 -1.726 -8.302 5.472 1.00 0.00 C ATOM 174 O THR A 14 -2.641 -8.352 6.292 1.00 0.00 O ATOM 175 CB THR A 14 -0.242 -6.547 4.350 1.00 0.00 C ATOM 176 OG1 THR A 14 0.048 -6.080 5.665 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.220 -5.281 3.492 1.00 0.00 C ATOM 0 H THR A 14 -2.278 -5.552 5.667 1.00 0.00 H new ATOM 0 HA THR A 14 -1.910 -7.578 3.503 1.00 0.00 H new ATOM 0 HB THR A 14 0.436 -7.286 3.923 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.984 -6.272 5.881 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.798 -4.894 3.440 1.00 0.00 H new ATOM 0 HG22 THR A 14 -0.570 -5.516 2.487 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.872 -4.529 3.937 1.00 0.00 H new ATOM 185 N SER A 15 -0.758 -9.201 5.372 1.00 0.00 N ATOM 186 CA SER A 15 -0.709 -10.350 6.260 1.00 0.00 C ATOM 187 C SER A 15 -0.932 -9.904 7.706 1.00 0.00 C ATOM 188 O SER A 15 -2.060 -9.915 8.196 1.00 0.00 O ATOM 189 CB SER A 15 0.625 -11.089 6.132 1.00 0.00 C ATOM 190 OG SER A 15 0.581 -12.100 5.128 1.00 0.00 O ATOM 0 H SER A 15 -0.001 -9.157 4.689 1.00 0.00 H new ATOM 0 HA SER A 15 -1.504 -11.038 5.972 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.413 -10.375 5.893 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.883 -11.540 7.090 1.00 0.00 H new ATOM 0 HG SER A 15 1.451 -12.547 5.076 1.00 0.00 H new ATOM 196 N GLU A 16 0.162 -9.522 8.349 1.00 0.00 N ATOM 197 CA GLU A 16 0.100 -9.073 9.730 1.00 0.00 C ATOM 198 C GLU A 16 -1.168 -8.249 9.963 1.00 0.00 C ATOM 199 O GLU A 16 -2.007 -8.614 10.786 1.00 0.00 O ATOM 200 CB GLU A 16 1.350 -8.274 10.103 1.00 0.00 C ATOM 201 CG GLU A 16 2.416 -9.180 10.721 1.00 0.00 C ATOM 202 CD GLU A 16 3.746 -8.439 10.870 1.00 0.00 C ATOM 203 OE1 GLU A 16 3.896 -7.741 11.896 1.00 0.00 O ATOM 204 OE2 GLU A 16 4.584 -8.587 9.954 1.00 0.00 O ATOM 0 H GLU A 16 1.096 -9.514 7.939 1.00 0.00 H new ATOM 0 HA GLU A 16 0.064 -9.950 10.376 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.752 -7.786 9.215 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.085 -7.485 10.807 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.079 -9.530 11.697 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.555 -10.062 10.096 1.00 0.00 H new ATOM 211 N GLY A 17 -1.268 -7.153 9.225 1.00 0.00 N ATOM 212 CA GLY A 17 -2.420 -6.275 9.342 1.00 0.00 C ATOM 213 C GLY A 17 -2.020 -4.815 9.119 1.00 0.00 C ATOM 214 O GLY A 17 -2.451 -3.930 9.856 1.00 0.00 O ATOM 0 H GLY A 17 -0.570 -6.853 8.544 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.178 -6.564 8.613 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.868 -6.387 10.329 1.00 0.00 H new ATOM 218 N TYR A 18 -1.201 -4.608 8.098 1.00 0.00 N ATOM 219 CA TYR A 18 -0.739 -3.271 7.768 1.00 0.00 C ATOM 220 C TYR A 18 -1.558 -2.675 6.621 1.00 0.00 C ATOM 221 O TYR A 18 -1.845 -3.357 5.638 1.00 0.00 O ATOM 222 CB TYR A 18 0.714 -3.427 7.313 1.00 0.00 C ATOM 223 CG TYR A 18 1.686 -3.770 8.444 1.00 0.00 C ATOM 224 CD1 TYR A 18 2.023 -2.812 9.379 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.226 -5.037 8.529 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.938 -3.135 10.443 1.00 0.00 C ATOM 227 CE2 TYR A 18 3.141 -5.360 9.593 1.00 0.00 C ATOM 228 CZ TYR A 18 3.452 -4.393 10.497 1.00 0.00 C ATOM 229 OH TYR A 18 4.316 -4.698 11.502 1.00 0.00 O ATOM 0 H TYR A 18 -0.846 -5.344 7.488 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.840 -2.608 8.627 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.765 -4.208 6.555 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.037 -2.500 6.838 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.600 -1.820 9.313 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.962 -5.786 7.797 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.210 -2.395 11.181 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.570 -6.348 9.671 1.00 0.00 H new ATOM 0 HH TYR A 18 4.257 -5.655 11.705 1.00 0.00 H new ATOM 239 N HIS A 19 -1.913 -1.409 6.786 1.00 0.00 N ATOM 240 CA HIS A 19 -2.693 -0.713 5.777 1.00 0.00 C ATOM 241 C HIS A 19 -1.802 -0.379 4.579 1.00 0.00 C ATOM 242 O HIS A 19 -1.012 0.561 4.632 1.00 0.00 O ATOM 243 CB HIS A 19 -3.374 0.521 6.372 1.00 0.00 C ATOM 244 CG HIS A 19 -4.203 0.233 7.600 1.00 0.00 C ATOM 245 ND1 HIS A 19 -4.094 -0.752 8.539 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.290 1.006 7.970 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -5.061 -0.587 9.433 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.804 0.501 9.082 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.675 -0.847 7.603 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.493 -1.361 5.420 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.611 1.257 6.626 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -4.013 0.972 5.613 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.657 1.874 7.442 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.231 -1.212 10.297 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.613 0.863 9.587 1.00 0.00 H new ATOM 256 N TYR A 20 -1.961 -1.168 3.526 1.00 0.00 N ATOM 257 CA TYR A 20 -1.181 -0.968 2.317 1.00 0.00 C ATOM 258 C TYR A 20 -2.075 -0.536 1.153 1.00 0.00 C ATOM 259 O TYR A 20 -3.298 -0.639 1.233 1.00 0.00 O ATOM 260 CB TYR A 20 -0.557 -2.326 1.988 1.00 0.00 C ATOM 261 CG TYR A 20 -1.453 -3.234 1.143 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.528 -3.877 1.725 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.187 -3.411 -0.199 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.371 -4.731 0.930 1.00 0.00 C ATOM 265 CE2 TYR A 20 -2.031 -4.266 -0.994 1.00 0.00 C ATOM 266 CZ TYR A 20 -3.081 -4.884 -0.390 1.00 0.00 C ATOM 267 OH TYR A 20 -3.878 -5.691 -1.140 1.00 0.00 O ATOM 0 H TYR A 20 -2.619 -1.947 3.486 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.433 -0.189 2.467 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.382 -2.164 1.458 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.313 -2.838 2.919 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.736 -3.739 2.776 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.346 -2.909 -0.654 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.215 -5.239 1.372 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.834 -4.413 -2.046 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.552 -5.705 -2.064 1.00 0.00 H new ATOM 277 N TYR A 21 -1.429 -0.061 0.098 1.00 0.00 N ATOM 278 CA TYR A 21 -2.151 0.388 -1.081 1.00 0.00 C ATOM 279 C TYR A 21 -1.798 -0.469 -2.299 1.00 0.00 C ATOM 280 O TYR A 21 -0.623 -0.667 -2.603 1.00 0.00 O ATOM 281 CB TYR A 21 -1.693 1.826 -1.334 1.00 0.00 C ATOM 282 CG TYR A 21 -1.840 2.748 -0.122 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.080 2.935 0.455 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.735 3.393 0.393 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.219 3.803 1.596 1.00 0.00 C ATOM 286 CE2 TYR A 21 -0.874 4.261 1.533 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.109 4.423 2.078 1.00 0.00 C ATOM 288 OH TYR A 21 -2.241 5.243 3.156 1.00 0.00 O ATOM 0 H TYR A 21 -0.414 0.023 0.035 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.227 0.314 -0.924 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.648 1.814 -1.644 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.267 2.239 -2.163 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.945 2.431 0.051 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.235 3.247 -0.059 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.183 3.958 2.058 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.017 4.772 1.946 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.366 5.617 3.392 1.00 0.00 H new ATOM 298 N TYR A 22 -2.837 -0.953 -2.962 1.00 0.00 N ATOM 299 CA TYR A 22 -2.652 -1.784 -4.140 1.00 0.00 C ATOM 300 C TYR A 22 -2.989 -1.010 -5.416 1.00 0.00 C ATOM 301 O TYR A 22 -3.616 0.047 -5.358 1.00 0.00 O ATOM 302 CB TYR A 22 -3.632 -2.950 -3.992 1.00 0.00 C ATOM 303 CG TYR A 22 -3.994 -3.630 -5.314 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.202 -4.647 -5.806 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.113 -3.226 -6.014 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.542 -5.287 -7.050 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.453 -3.866 -7.258 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.651 -4.865 -7.715 1.00 0.00 C ATOM 309 OH TYR A 22 -4.973 -5.470 -8.890 1.00 0.00 O ATOM 0 H TYR A 22 -3.810 -0.786 -2.706 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.616 -2.115 -4.217 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.200 -3.692 -3.320 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.545 -2.586 -3.520 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.327 -4.963 -5.258 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.733 -2.430 -5.629 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.930 -6.084 -7.446 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.325 -3.560 -7.816 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.896 -5.246 -9.131 1.00 0.00 H new ATOM 319 N ASP A 23 -2.556 -1.565 -6.538 1.00 0.00 N ATOM 320 CA ASP A 23 -2.803 -0.939 -7.826 1.00 0.00 C ATOM 321 C ASP A 23 -3.623 -1.890 -8.701 1.00 0.00 C ATOM 322 O ASP A 23 -3.247 -3.046 -8.889 1.00 0.00 O ATOM 323 CB ASP A 23 -1.491 -0.639 -8.554 1.00 0.00 C ATOM 324 CG ASP A 23 -1.099 0.839 -8.597 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.022 1.675 -8.482 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.114 1.100 -8.745 1.00 0.00 O ATOM 0 H ASP A 23 -2.036 -2.441 -6.582 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.339 -0.006 -7.650 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.689 -1.198 -8.072 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.567 -1.009 -9.576 1.00 0.00 H new ATOM 331 N LEU A 24 -4.727 -1.368 -9.214 1.00 0.00 N ATOM 332 CA LEU A 24 -5.603 -2.156 -10.064 1.00 0.00 C ATOM 333 C LEU A 24 -5.179 -1.983 -11.524 1.00 0.00 C ATOM 334 O LEU A 24 -5.379 -2.880 -12.343 1.00 0.00 O ATOM 335 CB LEU A 24 -7.067 -1.798 -9.803 1.00 0.00 C ATOM 336 CG LEU A 24 -7.331 -0.380 -9.293 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.729 0.095 -9.693 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.105 -0.289 -7.783 1.00 0.00 C ATOM 0 H LEU A 24 -5.035 -0.408 -9.057 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.511 -3.216 -9.827 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.625 -1.940 -10.728 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.469 -2.505 -9.077 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.615 0.292 -9.766 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.891 1.106 -9.318 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.817 0.093 -10.779 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.476 -0.574 -9.267 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.300 0.729 -7.447 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.780 -0.975 -7.272 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.074 -0.556 -7.553 1.00 0.00 H new ATOM 350 N ILE A 25 -4.600 -0.825 -11.806 1.00 0.00 N ATOM 351 CA ILE A 25 -4.146 -0.524 -13.153 1.00 0.00 C ATOM 352 C ILE A 25 -3.594 -1.797 -13.798 1.00 0.00 C ATOM 353 O ILE A 25 -4.173 -2.315 -14.752 1.00 0.00 O ATOM 354 CB ILE A 25 -3.150 0.637 -13.136 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.803 1.912 -12.596 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.533 0.851 -14.519 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.344 2.200 -11.166 1.00 0.00 C ATOM 0 H ILE A 25 -4.435 -0.084 -11.125 1.00 0.00 H new ATOM 0 HA ILE A 25 -4.980 -0.190 -13.769 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.337 0.379 -12.457 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.550 2.755 -13.239 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.888 1.807 -12.619 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.829 1.682 -14.479 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.009 -0.054 -14.828 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.321 1.077 -15.238 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.823 3.111 -10.807 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.620 1.366 -10.520 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.262 2.328 -11.150 1.00 0.00 H new ATOM 369 N SER A 26 -2.482 -2.265 -13.250 1.00 0.00 N ATOM 370 CA SER A 26 -1.846 -3.468 -13.759 1.00 0.00 C ATOM 371 C SER A 26 -1.744 -4.516 -12.650 1.00 0.00 C ATOM 372 O SER A 26 -1.912 -5.709 -12.900 1.00 0.00 O ATOM 373 CB SER A 26 -0.459 -3.160 -14.327 1.00 0.00 C ATOM 374 OG SER A 26 -0.393 -3.394 -15.731 1.00 0.00 O ATOM 0 H SER A 26 -2.005 -1.833 -12.459 1.00 0.00 H new ATOM 0 HA SER A 26 -2.461 -3.863 -14.568 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.205 -2.120 -14.120 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.285 -3.776 -13.821 1.00 0.00 H new ATOM 0 HG SER A 26 0.508 -3.184 -16.056 1.00 0.00 H new ATOM 380 N GLY A 27 -1.469 -4.034 -11.447 1.00 0.00 N ATOM 381 CA GLY A 27 -1.343 -4.914 -10.298 1.00 0.00 C ATOM 382 C GLY A 27 -0.052 -4.629 -9.528 1.00 0.00 C ATOM 383 O GLY A 27 0.740 -5.537 -9.278 1.00 0.00 O ATOM 0 H GLY A 27 -1.330 -3.044 -11.243 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.201 -4.782 -9.638 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.352 -5.953 -10.628 1.00 0.00 H new ATOM 387 N ALA A 28 0.121 -3.364 -9.173 1.00 0.00 N ATOM 388 CA ALA A 28 1.303 -2.948 -8.437 1.00 0.00 C ATOM 389 C ALA A 28 0.949 -2.799 -6.956 1.00 0.00 C ATOM 390 O ALA A 28 -0.223 -2.852 -6.585 1.00 0.00 O ATOM 391 CB ALA A 28 1.849 -1.652 -9.039 1.00 0.00 C ATOM 0 H ALA A 28 -0.538 -2.614 -9.381 1.00 0.00 H new ATOM 0 HA ALA A 28 2.088 -3.700 -8.515 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.736 -1.340 -8.487 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.112 -1.818 -10.084 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.089 -0.873 -8.976 1.00 0.00 H new ATOM 397 N SER A 29 1.984 -2.617 -6.149 1.00 0.00 N ATOM 398 CA SER A 29 1.797 -2.460 -4.717 1.00 0.00 C ATOM 399 C SER A 29 2.900 -1.570 -4.139 1.00 0.00 C ATOM 400 O SER A 29 4.037 -1.602 -4.607 1.00 0.00 O ATOM 401 CB SER A 29 1.787 -3.817 -4.011 1.00 0.00 C ATOM 402 OG SER A 29 2.886 -4.633 -4.407 1.00 0.00 O ATOM 0 H SER A 29 2.955 -2.575 -6.460 1.00 0.00 H new ATOM 0 HA SER A 29 0.830 -1.985 -4.549 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.819 -3.665 -2.932 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.853 -4.334 -4.232 1.00 0.00 H new ATOM 0 HG SER A 29 2.845 -5.490 -3.933 1.00 0.00 H new ATOM 408 N GLN A 30 2.525 -0.796 -3.131 1.00 0.00 N ATOM 409 CA GLN A 30 3.467 0.101 -2.485 1.00 0.00 C ATOM 410 C GLN A 30 2.950 0.511 -1.105 1.00 0.00 C ATOM 411 O GLN A 30 1.743 0.632 -0.902 1.00 0.00 O ATOM 412 CB GLN A 30 3.740 1.329 -3.356 1.00 0.00 C ATOM 413 CG GLN A 30 4.238 2.502 -2.509 1.00 0.00 C ATOM 414 CD GLN A 30 5.006 3.510 -3.367 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.736 4.781 -3.080 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.792 3.158 -4.231 1.00 0.00 N flip ATOM 0 H GLN A 30 1.581 -0.772 -2.746 1.00 0.00 H new ATOM 0 HA GLN A 30 4.411 -0.428 -2.354 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.482 1.083 -4.115 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.829 1.616 -3.882 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.392 2.996 -2.031 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.883 2.132 -1.712 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.953 2.165 -4.400 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.288 3.857 -4.784 1.00 0.00 H new ATOM 425 N TRP A 31 3.889 0.713 -0.192 1.00 0.00 N ATOM 426 CA TRP A 31 3.543 1.107 1.163 1.00 0.00 C ATOM 427 C TRP A 31 3.191 2.596 1.147 1.00 0.00 C ATOM 428 O TRP A 31 2.118 2.988 1.603 1.00 0.00 O ATOM 429 CB TRP A 31 4.673 0.770 2.137 1.00 0.00 C ATOM 430 CG TRP A 31 5.190 -0.665 2.018 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.452 -1.074 1.828 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.402 -1.872 2.089 1.00 0.00 C ATOM 433 NE1 TRP A 31 6.535 -2.450 1.771 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.249 -2.951 1.935 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.020 -2.046 2.277 1.00 0.00 C ATOM 436 CZ2 TRP A 31 4.808 -4.280 1.954 1.00 0.00 C ATOM 437 CZ3 TRP A 31 2.595 -3.380 2.293 1.00 0.00 C ATOM 438 CH2 TRP A 31 3.435 -4.477 2.140 1.00 0.00 C ATOM 0 H TRP A 31 4.889 0.611 -0.364 1.00 0.00 H new ATOM 0 HA TRP A 31 2.677 0.549 1.518 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.501 1.459 1.969 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.322 0.936 3.156 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.298 -0.410 1.732 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.384 -2.999 1.634 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.340 -1.216 2.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.490 -5.108 1.832 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.541 -3.570 2.434 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.030 -5.478 2.165 1.00 0.00 H new ATOM 449 N GLU A 32 4.115 3.384 0.618 1.00 0.00 N ATOM 450 CA GLU A 32 3.916 4.821 0.537 1.00 0.00 C ATOM 451 C GLU A 32 2.636 5.137 -0.241 1.00 0.00 C ATOM 452 O GLU A 32 2.034 4.247 -0.839 1.00 0.00 O ATOM 453 CB GLU A 32 5.127 5.508 -0.098 1.00 0.00 C ATOM 454 CG GLU A 32 6.243 5.709 0.929 1.00 0.00 C ATOM 455 CD GLU A 32 7.560 6.078 0.242 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.552 7.089 -0.493 1.00 0.00 O ATOM 457 OE2 GLU A 32 8.544 5.341 0.467 1.00 0.00 O ATOM 0 H GLU A 32 5.004 3.055 0.241 1.00 0.00 H new ATOM 0 HA GLU A 32 3.808 5.210 1.549 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.496 4.907 -0.929 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.828 6.472 -0.510 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.961 6.496 1.629 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.375 4.797 1.511 1.00 0.00 H new ATOM 464 N LYS A 33 2.259 6.406 -0.207 1.00 0.00 N ATOM 465 CA LYS A 33 1.063 6.850 -0.901 1.00 0.00 C ATOM 466 C LYS A 33 1.460 7.501 -2.228 1.00 0.00 C ATOM 467 O LYS A 33 2.212 8.474 -2.246 1.00 0.00 O ATOM 468 CB LYS A 33 0.225 7.758 0.002 1.00 0.00 C ATOM 469 CG LYS A 33 -1.266 7.621 -0.314 1.00 0.00 C ATOM 470 CD LYS A 33 -2.035 8.871 0.116 1.00 0.00 C ATOM 471 CE LYS A 33 -2.463 8.774 1.582 1.00 0.00 C ATOM 472 NZ LYS A 33 -3.130 10.024 2.011 1.00 0.00 N ATOM 0 H LYS A 33 2.761 7.141 0.291 1.00 0.00 H new ATOM 0 HA LYS A 33 0.425 6.000 -1.141 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.404 7.503 1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.535 8.795 -0.131 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.401 7.456 -1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.671 6.747 0.197 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.411 9.753 -0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.914 8.997 -0.516 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.140 7.930 1.714 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.592 8.586 2.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.414 9.941 3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.473 10.823 1.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.972 10.187 1.423 1.00 0.00 H new ATOM 486 N PRO A 34 0.923 6.922 -3.335 1.00 0.00 N ATOM 487 CA PRO A 34 1.213 7.435 -4.663 1.00 0.00 C ATOM 488 C PRO A 34 0.448 8.733 -4.929 1.00 0.00 C ATOM 489 O PRO A 34 -0.777 8.767 -4.832 1.00 0.00 O ATOM 490 CB PRO A 34 0.825 6.312 -5.612 1.00 0.00 C ATOM 491 CG PRO A 34 -0.096 5.398 -4.821 1.00 0.00 C ATOM 492 CD PRO A 34 0.028 5.768 -3.352 1.00 0.00 C ATOM 0 HA PRO A 34 2.262 7.702 -4.791 1.00 0.00 H new ATOM 0 HB2 PRO A 34 0.322 6.704 -6.496 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.706 5.773 -5.960 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.127 5.511 -5.157 1.00 0.00 H new ATOM 0 HG3 PRO A 34 0.177 4.354 -4.976 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -0.943 6.014 -2.922 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.435 4.942 -2.769 1.00 0.00 H new ATOM 500 N GLU A 35 1.204 9.770 -5.259 1.00 0.00 N ATOM 501 CA GLU A 35 0.613 11.067 -5.540 1.00 0.00 C ATOM 502 C GLU A 35 -0.696 10.898 -6.314 1.00 0.00 C ATOM 503 O GLU A 35 -0.688 10.481 -7.471 1.00 0.00 O ATOM 504 CB GLU A 35 1.591 11.962 -6.305 1.00 0.00 C ATOM 505 CG GLU A 35 1.387 13.434 -5.940 1.00 0.00 C ATOM 506 CD GLU A 35 2.366 13.868 -4.846 1.00 0.00 C ATOM 507 OE1 GLU A 35 3.568 13.976 -5.171 1.00 0.00 O ATOM 508 OE2 GLU A 35 1.889 14.081 -3.711 1.00 0.00 O ATOM 0 H GLU A 35 2.220 9.738 -5.338 1.00 0.00 H new ATOM 0 HA GLU A 35 0.391 11.556 -4.591 1.00 0.00 H new ATOM 0 HB2 GLU A 35 2.615 11.666 -6.077 1.00 0.00 H new ATOM 0 HB3 GLU A 35 1.451 11.827 -7.377 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.527 14.055 -6.825 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.363 13.590 -5.600 1.00 0.00 H new ATOM 515 N GLY A 36 -1.790 11.231 -5.644 1.00 0.00 N ATOM 516 CA GLY A 36 -3.104 11.121 -6.254 1.00 0.00 C ATOM 517 C GLY A 36 -4.106 10.486 -5.288 1.00 0.00 C ATOM 518 O GLY A 36 -5.198 11.015 -5.085 1.00 0.00 O ATOM 0 H GLY A 36 -1.793 11.577 -4.685 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.455 12.109 -6.550 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.038 10.521 -7.162 1.00 0.00 H new ATOM 522 N PHE A 37 -3.699 9.362 -4.718 1.00 0.00 N ATOM 523 CA PHE A 37 -4.547 8.650 -3.777 1.00 0.00 C ATOM 524 C PHE A 37 -5.131 9.604 -2.734 1.00 0.00 C ATOM 525 O PHE A 37 -4.609 10.699 -2.527 1.00 0.00 O ATOM 526 CB PHE A 37 -3.665 7.619 -3.071 1.00 0.00 C ATOM 527 CG PHE A 37 -4.448 6.517 -2.354 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.251 5.680 -3.064 1.00 0.00 C ATOM 529 CD2 PHE A 37 -4.341 6.374 -1.005 1.00 0.00 C ATOM 530 CE1 PHE A 37 -5.978 4.658 -2.399 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.068 5.352 -0.340 1.00 0.00 C ATOM 532 CZ PHE A 37 -5.871 4.515 -1.050 1.00 0.00 C ATOM 0 H PHE A 37 -2.793 8.926 -4.890 1.00 0.00 H new ATOM 0 HA PHE A 37 -5.377 8.181 -4.306 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.001 7.161 -3.804 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.033 8.132 -2.346 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.336 5.793 -4.135 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -3.703 7.038 -0.440 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.616 3.994 -2.964 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.983 5.239 0.731 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.423 3.737 -0.544 1.00 0.00 H new