USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 184 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 ASN : amide:sc= 2.51 K(o=3.6,f=-5.4!) USER MOD Set 1.2: A 23 THR OG1 : rot -50:sc= 1.11 USER MOD Set 2.1: A 13 ASN : amide:sc= 0.832 K(o=2.5,f=-1.7!) USER MOD Set 2.2: A 15 THR OG1 : rot -7:sc= 1.67 USER MOD Single : A 8 LYS NZ :NH3+ -177:sc= 1.24 (180deg=1.1) USER MOD Single : A 10 MET CE :methyl -176:sc= 0 (180deg=-0.028) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.212 K(o=-0.21,f=-2.3) USER MOD Single : A 24 ASN : amide:sc= 0.263 X(o=0.26,f=0.009) USER MOD Single : A 26 SER OG : rot 57:sc= 1.22 USER MOD Single : A 27 GLN : amide:sc= 0.717 K(o=0.72,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.902 -8.687 -7.734 1.00 0.00 N ATOM 73 CA GLY A 5 -5.545 -9.223 -7.664 1.00 0.00 C ATOM 74 C GLY A 5 -4.539 -8.355 -6.898 1.00 0.00 C ATOM 75 O GLY A 5 -3.348 -8.637 -6.983 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.584 -10.206 -7.195 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.176 -9.368 -8.679 1.00 0.00 H new ATOM 79 N TRP A 6 -4.959 -7.294 -6.193 1.00 0.00 N ATOM 80 CA TRP A 6 -4.042 -6.494 -5.363 1.00 0.00 C ATOM 81 C TRP A 6 -3.916 -6.987 -3.905 1.00 0.00 C ATOM 82 O TRP A 6 -4.744 -7.748 -3.409 1.00 0.00 O ATOM 83 CB TRP A 6 -4.404 -5.010 -5.490 1.00 0.00 C ATOM 84 CG TRP A 6 -4.071 -4.399 -6.823 1.00 0.00 C ATOM 85 CD1 TRP A 6 -4.632 -4.729 -8.010 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.113 -3.339 -7.125 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.076 -3.968 -9.020 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.134 -3.091 -8.529 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.240 -2.548 -6.352 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.315 -2.129 -9.140 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.426 -1.568 -6.949 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.450 -1.365 -8.340 1.00 0.00 C ATOM 0 H TRP A 6 -5.926 -6.969 -6.180 1.00 0.00 H new ATOM 0 HA TRP A 6 -3.032 -6.631 -5.750 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.472 -4.893 -5.307 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.884 -4.454 -4.710 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.400 -5.476 -8.147 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -4.331 -4.046 -10.005 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -2.195 -2.696 -5.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.349 -1.979 -10.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.776 -0.965 -6.332 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.806 -0.625 -8.791 1.00 0.00 H new ATOM 103 N GLU A 7 -2.833 -6.574 -3.237 1.00 0.00 N ATOM 104 CA GLU A 7 -2.354 -7.039 -1.926 1.00 0.00 C ATOM 105 C GLU A 7 -1.543 -5.932 -1.210 1.00 0.00 C ATOM 106 O GLU A 7 -1.092 -5.003 -1.875 1.00 0.00 O ATOM 107 CB GLU A 7 -1.462 -8.279 -2.171 1.00 0.00 C ATOM 108 CG GLU A 7 -2.022 -9.548 -1.527 1.00 0.00 C ATOM 109 CD GLU A 7 -1.707 -9.566 -0.036 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.203 -8.669 0.685 1.00 0.00 O ATOM 111 OE2 GLU A 7 -0.868 -10.404 0.370 1.00 0.00 O ATOM 0 H GLU A 7 -2.223 -5.854 -3.625 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.200 -7.290 -1.286 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.356 -8.438 -3.244 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.464 -8.087 -1.777 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.100 -9.596 -1.679 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.593 -10.428 -2.007 1.00 0.00 H new ATOM 118 N LYS A 8 -1.303 -6.024 0.113 1.00 0.00 N ATOM 119 CA LYS A 8 -0.557 -5.016 0.901 1.00 0.00 C ATOM 120 C LYS A 8 0.904 -5.418 1.144 1.00 0.00 C ATOM 121 O LYS A 8 1.184 -6.563 1.498 1.00 0.00 O ATOM 122 CB LYS A 8 -1.297 -4.662 2.212 1.00 0.00 C ATOM 123 CG LYS A 8 -1.002 -5.483 3.485 1.00 0.00 C ATOM 124 CD LYS A 8 -1.419 -6.959 3.440 1.00 0.00 C ATOM 125 CE LYS A 8 -2.942 -7.128 3.393 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.303 -8.528 3.086 1.00 0.00 N ATOM 0 H LYS A 8 -1.626 -6.812 0.675 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.519 -4.109 0.298 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.084 -3.617 2.438 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.367 -4.734 2.015 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.068 -5.433 3.687 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.507 -5.008 4.326 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.975 -7.434 2.565 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.025 -7.473 4.316 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.375 -6.837 4.350 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.363 -6.465 2.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.337 -8.611 3.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.864 -8.810 2.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.962 -9.149 3.847 1.00 0.00 H new ATOM 140 N ARG A 9 1.850 -4.489 0.979 1.00 0.00 N ATOM 141 CA ARG A 9 3.298 -4.743 1.122 1.00 0.00 C ATOM 142 C ARG A 9 4.028 -3.556 1.764 1.00 0.00 C ATOM 143 O ARG A 9 3.538 -2.429 1.746 1.00 0.00 O ATOM 144 CB ARG A 9 3.904 -5.056 -0.263 1.00 0.00 C ATOM 145 CG ARG A 9 3.390 -6.328 -0.960 1.00 0.00 C ATOM 146 CD ARG A 9 3.755 -7.637 -0.243 1.00 0.00 C ATOM 147 NE ARG A 9 3.085 -8.800 -0.865 1.00 0.00 N ATOM 148 CZ ARG A 9 2.012 -9.438 -0.404 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.382 -9.088 0.683 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.477 -10.458 -1.028 1.00 0.00 N ATOM 0 H ARG A 9 1.634 -3.522 0.738 1.00 0.00 H new ATOM 0 HA ARG A 9 3.427 -5.599 1.785 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.715 -4.206 -0.919 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.985 -5.139 -0.153 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.305 -6.266 -1.048 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.790 -6.359 -1.973 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.835 -7.780 -0.271 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.470 -7.570 0.807 1.00 0.00 H new ATOM 0 HE ARG A 9 3.486 -9.148 -1.736 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.707 -8.288 1.226 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.564 -9.614 0.990 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.883 -10.791 -1.902 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.654 -10.919 -0.640 1.00 0.00 H new ATOM 164 N MET A 10 5.207 -3.820 2.338 1.00 0.00 N ATOM 165 CA MET A 10 6.108 -2.804 2.889 1.00 0.00 C ATOM 166 C MET A 10 7.325 -2.561 1.987 1.00 0.00 C ATOM 167 O MET A 10 7.914 -3.503 1.463 1.00 0.00 O ATOM 168 CB MET A 10 6.572 -3.210 4.295 1.00 0.00 C ATOM 169 CG MET A 10 5.417 -3.196 5.302 1.00 0.00 C ATOM 170 SD MET A 10 5.891 -3.528 7.021 1.00 0.00 S ATOM 171 CE MET A 10 6.366 -5.275 6.914 1.00 0.00 C ATOM 0 H MET A 10 5.569 -4.769 2.434 1.00 0.00 H new ATOM 0 HA MET A 10 5.547 -1.871 2.945 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.011 -4.207 4.259 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.355 -2.529 4.630 1.00 0.00 H new ATOM 0 HG2 MET A 10 4.929 -2.223 5.258 1.00 0.00 H new ATOM 0 HG3 MET A 10 4.679 -3.937 4.995 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.615 -5.646 7.908 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.536 -5.853 6.508 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.233 -5.377 6.261 1.00 0.00 H new ATOM 181 N PHE A 11 7.722 -1.295 1.852 1.00 0.00 N ATOM 182 CA PHE A 11 8.965 -0.858 1.228 1.00 0.00 C ATOM 183 C PHE A 11 10.061 -0.706 2.293 1.00 0.00 C ATOM 184 O PHE A 11 9.806 -0.270 3.418 1.00 0.00 O ATOM 185 CB PHE A 11 8.747 0.493 0.525 1.00 0.00 C ATOM 186 CG PHE A 11 8.144 0.452 -0.870 1.00 0.00 C ATOM 187 CD1 PHE A 11 8.626 -0.448 -1.844 1.00 0.00 C ATOM 188 CD2 PHE A 11 7.137 1.373 -1.223 1.00 0.00 C ATOM 189 CE1 PHE A 11 8.082 -0.451 -3.141 1.00 0.00 C ATOM 190 CE2 PHE A 11 6.602 1.377 -2.525 1.00 0.00 C ATOM 191 CZ PHE A 11 7.067 0.459 -3.481 1.00 0.00 C ATOM 0 H PHE A 11 7.159 -0.515 2.190 1.00 0.00 H new ATOM 0 HA PHE A 11 9.274 -1.604 0.496 1.00 0.00 H new ATOM 0 HB2 PHE A 11 8.101 1.104 1.156 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.708 1.003 0.464 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.417 -1.139 -1.592 1.00 0.00 H new ATOM 0 HD2 PHE A 11 6.774 2.079 -0.491 1.00 0.00 H new ATOM 0 HE1 PHE A 11 8.445 -1.154 -3.876 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.833 2.087 -2.789 1.00 0.00 H new ATOM 0 HZ PHE A 11 6.645 0.453 -4.475 1.00 0.00 H new ATOM 201 N ALA A 12 11.305 -1.014 1.904 1.00 0.00 N ATOM 202 CA ALA A 12 12.474 -1.058 2.786 1.00 0.00 C ATOM 203 C ALA A 12 12.870 0.290 3.423 1.00 0.00 C ATOM 204 O ALA A 12 13.665 0.301 4.359 1.00 0.00 O ATOM 205 CB ALA A 12 13.644 -1.650 1.992 1.00 0.00 C ATOM 0 H ALA A 12 11.530 -1.246 0.937 1.00 0.00 H new ATOM 0 HA ALA A 12 12.206 -1.682 3.639 1.00 0.00 H new ATOM 0 HB1 ALA A 12 14.529 -1.694 2.627 1.00 0.00 H new ATOM 0 HB2 ALA A 12 13.386 -2.655 1.659 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.850 -1.022 1.125 1.00 0.00 H new ATOM 211 N ASN A 13 12.310 1.418 2.965 1.00 0.00 N ATOM 212 CA ASN A 13 12.458 2.714 3.633 1.00 0.00 C ATOM 213 C ASN A 13 11.579 2.849 4.895 1.00 0.00 C ATOM 214 O ASN A 13 11.720 3.832 5.621 1.00 0.00 O ATOM 215 CB ASN A 13 12.107 3.831 2.632 1.00 0.00 C ATOM 216 CG ASN A 13 10.600 3.960 2.445 1.00 0.00 C ATOM 217 OD1 ASN A 13 9.945 3.048 1.968 1.00 0.00 O ATOM 218 ND2 ASN A 13 10.014 5.052 2.890 1.00 0.00 N ATOM 0 H ASN A 13 11.741 1.455 2.119 1.00 0.00 H new ATOM 0 HA ASN A 13 13.493 2.797 3.965 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.513 4.779 2.986 1.00 0.00 H new ATOM 0 HB3 ASN A 13 12.577 3.621 1.671 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.999 5.144 2.838 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.575 5.806 3.286 1.00 0.00 H new ATOM 225 N GLY A 14 10.643 1.916 5.118 1.00 0.00 N ATOM 226 CA GLY A 14 9.607 2.022 6.141 1.00 0.00 C ATOM 227 C GLY A 14 8.372 2.741 5.598 1.00 0.00 C ATOM 228 O GLY A 14 8.033 3.842 6.035 1.00 0.00 O ATOM 0 H GLY A 14 10.588 1.052 4.579 1.00 0.00 H new ATOM 0 HA2 GLY A 14 9.330 1.026 6.487 1.00 0.00 H new ATOM 0 HA3 GLY A 14 9.997 2.562 7.004 1.00 0.00 H new ATOM 232 N THR A 15 7.691 2.166 4.600 1.00 0.00 N ATOM 233 CA THR A 15 6.395 2.684 4.121 1.00 0.00 C ATOM 234 C THR A 15 5.540 1.539 3.578 1.00 0.00 C ATOM 235 O THR A 15 6.088 0.567 3.068 1.00 0.00 O ATOM 236 CB THR A 15 6.649 3.766 3.054 1.00 0.00 C ATOM 237 OG1 THR A 15 7.319 4.850 3.665 1.00 0.00 O ATOM 238 CG2 THR A 15 5.389 4.338 2.404 1.00 0.00 C ATOM 0 H THR A 15 8.015 1.336 4.103 1.00 0.00 H new ATOM 0 HA THR A 15 5.844 3.137 4.945 1.00 0.00 H new ATOM 0 HB THR A 15 7.226 3.275 2.270 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.358 4.706 4.634 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.669 5.091 1.668 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.838 3.537 1.912 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.760 4.794 3.169 1.00 0.00 H new ATOM 246 N VAL A 16 4.208 1.645 3.656 1.00 0.00 N ATOM 247 CA VAL A 16 3.287 0.654 3.074 1.00 0.00 C ATOM 248 C VAL A 16 2.843 1.090 1.680 1.00 0.00 C ATOM 249 O VAL A 16 2.578 2.264 1.425 1.00 0.00 O ATOM 250 CB VAL A 16 2.088 0.386 4.015 1.00 0.00 C ATOM 251 CG1 VAL A 16 0.817 -0.150 3.330 1.00 0.00 C ATOM 252 CG2 VAL A 16 2.510 -0.671 5.042 1.00 0.00 C ATOM 0 H VAL A 16 3.736 2.419 4.124 1.00 0.00 H new ATOM 0 HA VAL A 16 3.817 -0.292 2.965 1.00 0.00 H new ATOM 0 HB VAL A 16 1.836 1.356 4.445 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.038 -0.304 4.077 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.472 0.571 2.589 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.040 -1.097 2.839 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.678 -0.875 5.716 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.792 -1.588 4.525 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.360 -0.302 5.616 1.00 0.00 H new ATOM 262 N TYR A 17 2.725 0.102 0.795 1.00 0.00 N ATOM 263 CA TYR A 17 2.180 0.233 -0.549 1.00 0.00 C ATOM 264 C TYR A 17 1.336 -1.003 -0.893 1.00 0.00 C ATOM 265 O TYR A 17 1.211 -1.935 -0.090 1.00 0.00 O ATOM 266 CB TYR A 17 3.335 0.446 -1.539 1.00 0.00 C ATOM 267 CG TYR A 17 4.112 -0.814 -1.891 1.00 0.00 C ATOM 268 CD1 TYR A 17 5.124 -1.291 -1.033 1.00 0.00 C ATOM 269 CD2 TYR A 17 3.812 -1.521 -3.071 1.00 0.00 C ATOM 270 CE1 TYR A 17 5.852 -2.447 -1.374 1.00 0.00 C ATOM 271 CE2 TYR A 17 4.512 -2.694 -3.400 1.00 0.00 C ATOM 272 CZ TYR A 17 5.553 -3.147 -2.562 1.00 0.00 C ATOM 273 OH TYR A 17 6.242 -4.276 -2.877 1.00 0.00 O ATOM 0 H TYR A 17 3.020 -0.851 1.007 1.00 0.00 H new ATOM 0 HA TYR A 17 1.520 1.098 -0.611 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.934 0.877 -2.456 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.026 1.177 -1.118 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.341 -0.769 -0.113 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.037 -1.158 -3.729 1.00 0.00 H new ATOM 0 HE1 TYR A 17 6.641 -2.798 -0.725 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.254 -3.247 -4.291 1.00 0.00 H new ATOM 0 HH TYR A 17 5.911 -4.635 -3.727 1.00 0.00 H new ATOM 283 N TYR A 18 0.768 -1.023 -2.101 1.00 0.00 N ATOM 284 CA TYR A 18 -0.067 -2.115 -2.575 1.00 0.00 C ATOM 285 C TYR A 18 0.490 -2.688 -3.883 1.00 0.00 C ATOM 286 O TYR A 18 0.962 -1.969 -4.764 1.00 0.00 O ATOM 287 CB TYR A 18 -1.533 -1.667 -2.610 1.00 0.00 C ATOM 288 CG TYR A 18 -2.028 -1.309 -1.215 1.00 0.00 C ATOM 289 CD1 TYR A 18 -1.782 -0.025 -0.684 1.00 0.00 C ATOM 290 CD2 TYR A 18 -2.619 -2.297 -0.403 1.00 0.00 C ATOM 291 CE1 TYR A 18 -2.070 0.256 0.664 1.00 0.00 C ATOM 292 CE2 TYR A 18 -2.917 -2.019 0.941 1.00 0.00 C ATOM 293 CZ TYR A 18 -2.634 -0.748 1.483 1.00 0.00 C ATOM 294 OH TYR A 18 -2.938 -0.490 2.781 1.00 0.00 O ATOM 0 H TYR A 18 0.880 -0.271 -2.780 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.044 -2.957 -1.883 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.638 -0.805 -3.269 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.150 -2.463 -3.026 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.370 0.747 -1.317 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.843 -3.270 -0.815 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.861 1.234 1.071 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.364 -2.781 1.562 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.318 -1.293 3.194 1.00 0.00 H new ATOM 304 N PHE A 19 0.451 -4.015 -3.968 1.00 0.00 N ATOM 305 CA PHE A 19 1.083 -4.870 -4.964 1.00 0.00 C ATOM 306 C PHE A 19 0.056 -5.783 -5.638 1.00 0.00 C ATOM 307 O PHE A 19 -0.641 -6.542 -4.967 1.00 0.00 O ATOM 308 CB PHE A 19 2.122 -5.690 -4.184 1.00 0.00 C ATOM 309 CG PHE A 19 2.765 -6.865 -4.892 1.00 0.00 C ATOM 310 CD1 PHE A 19 3.945 -6.682 -5.635 1.00 0.00 C ATOM 311 CD2 PHE A 19 2.229 -8.162 -4.741 1.00 0.00 C ATOM 312 CE1 PHE A 19 4.577 -7.781 -6.238 1.00 0.00 C ATOM 313 CE2 PHE A 19 2.866 -9.260 -5.341 1.00 0.00 C ATOM 314 CZ PHE A 19 4.023 -9.066 -6.114 1.00 0.00 C ATOM 0 H PHE A 19 -0.068 -4.564 -3.283 1.00 0.00 H new ATOM 0 HA PHE A 19 1.540 -4.290 -5.766 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.916 -5.013 -3.868 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.644 -6.064 -3.279 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.366 -5.693 -5.742 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.328 -8.310 -4.164 1.00 0.00 H new ATOM 0 HE1 PHE A 19 5.490 -7.638 -6.798 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.466 -10.254 -5.208 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.486 -9.904 -6.613 1.00 0.00 H new ATOM 324 N ASN A 20 -0.033 -5.731 -6.967 1.00 0.00 N ATOM 325 CA ASN A 20 -0.798 -6.672 -7.770 1.00 0.00 C ATOM 326 C ASN A 20 -0.106 -8.043 -7.795 1.00 0.00 C ATOM 327 O ASN A 20 0.853 -8.254 -8.536 1.00 0.00 O ATOM 328 CB ASN A 20 -0.992 -6.113 -9.179 1.00 0.00 C ATOM 329 CG ASN A 20 -1.908 -7.026 -9.969 1.00 0.00 C ATOM 330 OD1 ASN A 20 -1.446 -7.926 -10.658 1.00 0.00 O ATOM 331 ND2 ASN A 20 -3.206 -6.853 -9.849 1.00 0.00 N ATOM 0 H ASN A 20 0.437 -5.016 -7.523 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.782 -6.811 -7.323 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.418 -5.111 -9.128 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.029 -6.025 -9.682 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.851 -7.476 -10.336 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -3.568 -6.096 -9.269 1.00 0.00 H new ATOM 338 N HIS A 21 -0.616 -8.995 -7.017 1.00 0.00 N ATOM 339 CA HIS A 21 -0.064 -10.342 -6.897 1.00 0.00 C ATOM 340 C HIS A 21 -0.296 -11.245 -8.124 1.00 0.00 C ATOM 341 O HIS A 21 0.025 -12.430 -8.066 1.00 0.00 O ATOM 342 CB HIS A 21 -0.537 -10.956 -5.569 1.00 0.00 C ATOM 343 CG HIS A 21 -2.032 -11.136 -5.439 1.00 0.00 C ATOM 344 ND1 HIS A 21 -2.856 -10.454 -4.568 1.00 0.00 N ATOM 345 CD2 HIS A 21 -2.813 -12.016 -6.139 1.00 0.00 C ATOM 346 CE1 HIS A 21 -4.105 -10.916 -4.741 1.00 0.00 C ATOM 347 NE2 HIS A 21 -4.130 -11.863 -5.691 1.00 0.00 N ATOM 0 H HIS A 21 -1.444 -8.848 -6.439 1.00 0.00 H new ATOM 0 HA HIS A 21 1.023 -10.260 -6.878 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.058 -11.927 -5.446 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.191 -10.324 -4.751 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.474 -12.704 -6.899 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.969 -10.573 -4.192 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.949 -12.372 -6.022 1.00 0.00 H new ATOM 355 N ILE A 22 -0.814 -10.703 -9.236 1.00 0.00 N ATOM 356 CA ILE A 22 -0.918 -11.397 -10.528 1.00 0.00 C ATOM 357 C ILE A 22 0.178 -10.913 -11.508 1.00 0.00 C ATOM 358 O ILE A 22 0.529 -11.637 -12.436 1.00 0.00 O ATOM 359 CB ILE A 22 -2.360 -11.242 -11.092 1.00 0.00 C ATOM 360 CG1 ILE A 22 -3.412 -11.711 -10.051 1.00 0.00 C ATOM 361 CG2 ILE A 22 -2.535 -12.016 -12.414 1.00 0.00 C ATOM 362 CD1 ILE A 22 -4.876 -11.565 -10.490 1.00 0.00 C ATOM 0 H ILE A 22 -1.180 -9.751 -9.263 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.740 -12.463 -10.387 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.519 -10.183 -11.298 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.223 -12.758 -9.814 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.267 -11.145 -9.131 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.554 -11.886 -12.780 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.832 -11.635 -13.155 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.343 -13.075 -12.243 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.531 -11.919 -9.694 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.091 -10.517 -10.697 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.046 -12.155 -11.390 1.00 0.00 H new ATOM 374 N THR A 23 0.755 -9.717 -11.298 1.00 0.00 N ATOM 375 CA THR A 23 1.649 -9.058 -12.277 1.00 0.00 C ATOM 376 C THR A 23 2.874 -8.346 -11.693 1.00 0.00 C ATOM 377 O THR A 23 3.810 -8.076 -12.444 1.00 0.00 O ATOM 378 CB THR A 23 0.882 -7.993 -13.080 1.00 0.00 C ATOM 379 OG1 THR A 23 0.416 -6.997 -12.196 1.00 0.00 O ATOM 380 CG2 THR A 23 -0.307 -8.541 -13.871 1.00 0.00 C ATOM 0 H THR A 23 0.617 -9.176 -10.444 1.00 0.00 H new ATOM 0 HA THR A 23 2.003 -9.890 -12.885 1.00 0.00 H new ATOM 0 HB THR A 23 1.586 -7.595 -13.810 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.048 -7.419 -11.443 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.793 -7.727 -14.408 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.043 -9.288 -14.583 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.020 -8.999 -13.186 1.00 0.00 H new ATOM 388 N ASN A 24 2.893 -8.056 -10.384 1.00 0.00 N ATOM 389 CA ASN A 24 3.844 -7.211 -9.646 1.00 0.00 C ATOM 390 C ASN A 24 3.582 -5.695 -9.789 1.00 0.00 C ATOM 391 O ASN A 24 4.271 -4.910 -9.125 1.00 0.00 O ATOM 392 CB ASN A 24 5.323 -7.562 -9.923 1.00 0.00 C ATOM 393 CG ASN A 24 5.644 -9.045 -9.825 1.00 0.00 C ATOM 394 OD1 ASN A 24 5.991 -9.562 -8.775 1.00 0.00 O ATOM 395 ND2 ASN A 24 5.550 -9.758 -10.929 1.00 0.00 N ATOM 0 H ASN A 24 2.182 -8.439 -9.761 1.00 0.00 H new ATOM 0 HA ASN A 24 3.653 -7.454 -8.601 1.00 0.00 H new ATOM 0 HB2 ASN A 24 5.587 -7.210 -10.920 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.951 -7.019 -9.217 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.768 -10.754 -10.913 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.259 -9.314 -11.800 1.00 0.00 H new ATOM 402 N ALA A 25 2.590 -5.259 -10.593 1.00 0.00 N ATOM 403 CA ALA A 25 2.245 -3.835 -10.705 1.00 0.00 C ATOM 404 C ALA A 25 2.003 -3.268 -9.296 1.00 0.00 C ATOM 405 O ALA A 25 1.253 -3.853 -8.521 1.00 0.00 O ATOM 406 CB ALA A 25 1.026 -3.671 -11.619 1.00 0.00 C ATOM 0 H ALA A 25 2.018 -5.875 -11.171 1.00 0.00 H new ATOM 0 HA ALA A 25 3.063 -3.273 -11.156 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.772 -2.614 -11.701 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.257 -4.066 -12.608 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.181 -4.216 -11.199 1.00 0.00 H new ATOM 412 N SER A 26 2.637 -2.141 -8.957 1.00 0.00 N ATOM 413 CA SER A 26 2.661 -1.652 -7.575 1.00 0.00 C ATOM 414 C SER A 26 2.412 -0.147 -7.472 1.00 0.00 C ATOM 415 O SER A 26 2.908 0.619 -8.297 1.00 0.00 O ATOM 416 CB SER A 26 4.024 -2.012 -6.972 1.00 0.00 C ATOM 417 OG SER A 26 4.193 -3.420 -6.882 1.00 0.00 O ATOM 0 H SER A 26 3.140 -1.551 -9.620 1.00 0.00 H new ATOM 0 HA SER A 26 1.850 -2.128 -7.024 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.819 -1.587 -7.585 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.114 -1.569 -5.980 1.00 0.00 H new ATOM 0 HG SER A 26 4.087 -3.820 -7.770 1.00 0.00 H new ATOM 423 N GLN A 27 1.643 0.267 -6.456 1.00 0.00 N ATOM 424 CA GLN A 27 1.245 1.663 -6.237 1.00 0.00 C ATOM 425 C GLN A 27 0.822 1.900 -4.774 1.00 0.00 C ATOM 426 O GLN A 27 0.501 0.968 -4.044 1.00 0.00 O ATOM 427 CB GLN A 27 0.103 1.996 -7.229 1.00 0.00 C ATOM 428 CG GLN A 27 -0.323 3.471 -7.332 1.00 0.00 C ATOM 429 CD GLN A 27 0.858 4.425 -7.472 1.00 0.00 C ATOM 430 OE1 GLN A 27 1.397 4.902 -6.484 1.00 0.00 O ATOM 431 NE2 GLN A 27 1.314 4.709 -8.676 1.00 0.00 N ATOM 0 H GLN A 27 1.274 -0.371 -5.751 1.00 0.00 H new ATOM 0 HA GLN A 27 2.090 2.327 -6.419 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.407 1.661 -8.221 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.772 1.409 -6.948 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.985 3.593 -8.189 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.897 3.740 -6.445 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.863 4.310 -9.499 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.118 5.328 -8.784 1.00 0.00 H new ATOM 440 N PHE A 28 0.763 3.166 -4.354 1.00 0.00 N ATOM 441 CA PHE A 28 0.238 3.620 -3.058 1.00 0.00 C ATOM 442 C PHE A 28 -1.304 3.677 -2.983 1.00 0.00 C ATOM 443 O PHE A 28 -1.864 4.199 -2.014 1.00 0.00 O ATOM 444 CB PHE A 28 0.870 4.974 -2.725 1.00 0.00 C ATOM 445 CG PHE A 28 2.382 4.918 -2.635 1.00 0.00 C ATOM 446 CD1 PHE A 28 2.992 4.170 -1.610 1.00 0.00 C ATOM 447 CD2 PHE A 28 3.178 5.589 -3.582 1.00 0.00 C ATOM 448 CE1 PHE A 28 4.392 4.136 -1.502 1.00 0.00 C ATOM 449 CE2 PHE A 28 4.581 5.544 -3.480 1.00 0.00 C ATOM 450 CZ PHE A 28 5.188 4.827 -2.434 1.00 0.00 C ATOM 0 H PHE A 28 1.094 3.939 -4.931 1.00 0.00 H new ATOM 0 HA PHE A 28 0.515 2.876 -2.311 1.00 0.00 H new ATOM 0 HB2 PHE A 28 0.584 5.699 -3.487 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.469 5.332 -1.777 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.383 3.622 -0.906 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.712 6.138 -4.387 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.858 3.579 -0.703 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.192 6.061 -4.206 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.264 4.807 -2.346 1.00 0.00 H new