USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 506 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 25 LYS NZ :NH3+ 170:sc= 0.808 (180deg=-0.209) USER MOD Set 1.2: A 26 ASN : amide:sc= 0.684 K(o=1.5,f=-8.3!) USER MOD Set 2.1: A 13 TYR OH : rot 180:sc= -0.695 USER MOD Set 2.2: A 16 GLN : amide:sc=-0.00892 K(o=-0.7,f=-1.5) USER MOD Single : A 1 MET CE :methyl 166:sc= -0.0122 (180deg=-0.257) USER MOD Single : A 1 MET N :NH3+ -173:sc= 0 (180deg=-0.0479) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 151:sc= -1.79 (180deg=-3.18!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.000655 K(o=-0.00065,f=-0.92) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -4.51! C(o=-4.5!,f=-12!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 165:sc= -0.226 USER MOD Single : A 53 SER OG : rot 26:sc= 0.614 USER MOD Single : A 54 ASN : amide:sc=-0.00907 X(o=-0.0091,f=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -11.200 -12.074 -11.018 1.00 0.00 N ATOM 2 CA MET A 1 -9.958 -12.610 -10.393 1.00 0.00 C ATOM 3 C MET A 1 -9.137 -11.489 -9.763 1.00 0.00 C ATOM 4 O MET A 1 -8.868 -10.471 -10.400 1.00 0.00 O ATOM 5 CB MET A 1 -9.134 -13.327 -11.466 1.00 0.00 C ATOM 6 CG MET A 1 -9.739 -14.648 -11.916 1.00 0.00 C ATOM 7 SD MET A 1 -8.735 -15.485 -13.157 1.00 0.00 S ATOM 8 CE MET A 1 -7.333 -16.004 -12.170 1.00 0.00 C ATOM 0 H1 MET A 1 -11.798 -12.864 -11.334 1.00 0.00 H new ATOM 0 H2 MET A 1 -11.720 -11.503 -10.322 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.950 -11.481 -11.835 1.00 0.00 H new ATOM 0 HA MET A 1 -10.229 -13.310 -9.603 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.030 -12.671 -12.331 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.131 -13.509 -11.081 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.860 -15.301 -11.052 1.00 0.00 H new ATOM 0 HG3 MET A 1 -10.735 -14.468 -12.321 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.750 -16.739 -12.725 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.708 -15.140 -11.944 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.687 -16.449 -11.240 1.00 0.00 H new ATOM 20 N THR A 2 -8.745 -11.681 -8.508 1.00 0.00 N ATOM 21 CA THR A 2 -7.958 -10.680 -7.793 1.00 0.00 C ATOM 22 C THR A 2 -6.474 -11.041 -7.792 1.00 0.00 C ATOM 23 O THR A 2 -6.081 -12.092 -7.286 1.00 0.00 O ATOM 24 CB THR A 2 -8.464 -10.532 -6.355 1.00 0.00 C ATOM 25 OG1 THR A 2 -7.623 -9.665 -5.615 1.00 0.00 O ATOM 26 CG2 THR A 2 -8.545 -11.844 -5.603 1.00 0.00 C ATOM 0 H THR A 2 -8.958 -12.518 -7.965 1.00 0.00 H new ATOM 0 HA THR A 2 -8.076 -9.729 -8.312 1.00 0.00 H new ATOM 0 HB THR A 2 -9.471 -10.126 -6.448 1.00 0.00 H new ATOM 0 HG1 THR A 2 -7.963 -9.582 -4.700 1.00 0.00 H new ATOM 0 HG21 THR A 2 -8.911 -11.662 -4.592 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.228 -12.518 -6.120 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.555 -12.297 -5.554 1.00 0.00 H new ATOM 34 N GLU A 3 -5.656 -10.157 -8.360 1.00 0.00 N ATOM 35 CA GLU A 3 -4.214 -10.377 -8.423 1.00 0.00 C ATOM 36 C GLU A 3 -3.504 -9.657 -7.280 1.00 0.00 C ATOM 37 O GLU A 3 -3.836 -8.519 -6.949 1.00 0.00 O ATOM 38 CB GLU A 3 -3.662 -9.894 -9.767 1.00 0.00 C ATOM 39 CG GLU A 3 -4.089 -10.756 -10.946 1.00 0.00 C ATOM 40 CD GLU A 3 -3.527 -10.265 -12.268 1.00 0.00 C ATOM 41 OE1 GLU A 3 -3.645 -11.001 -13.271 1.00 0.00 O ATOM 42 OE2 GLU A 3 -2.971 -9.146 -12.301 1.00 0.00 O ATOM 0 H GLU A 3 -5.968 -9.283 -8.783 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.029 -11.447 -8.325 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -3.992 -8.869 -9.939 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.573 -9.875 -9.717 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.763 -11.782 -10.777 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.177 -10.772 -11.003 1.00 0.00 H new ATOM 50 N GLU A 4 -2.527 -10.330 -6.677 1.00 0.00 N ATOM 51 CA GLU A 4 -1.775 -9.758 -5.567 1.00 0.00 C ATOM 52 C GLU A 4 -0.439 -9.189 -6.035 1.00 0.00 C ATOM 53 O GLU A 4 0.255 -9.787 -6.857 1.00 0.00 O ATOM 54 CB GLU A 4 -1.539 -10.812 -4.484 1.00 0.00 C ATOM 55 CG GLU A 4 -2.799 -11.208 -3.729 1.00 0.00 C ATOM 56 CD GLU A 4 -2.540 -12.259 -2.665 1.00 0.00 C ATOM 57 OE1 GLU A 4 -3.456 -12.525 -1.858 1.00 0.00 O ATOM 58 OE2 GLU A 4 -1.422 -12.818 -2.639 1.00 0.00 O ATOM 0 H GLU A 4 -2.239 -11.272 -6.940 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.367 -8.942 -5.152 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.107 -11.701 -4.943 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.805 -10.432 -3.773 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.231 -10.323 -3.262 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.537 -11.587 -4.436 1.00 0.00 H new ATOM 66 N VAL A 5 -0.090 -8.027 -5.496 1.00 0.00 N ATOM 67 CA VAL A 5 1.157 -7.357 -5.837 1.00 0.00 C ATOM 68 C VAL A 5 2.027 -7.182 -4.589 1.00 0.00 C ATOM 69 O VAL A 5 1.548 -6.740 -3.546 1.00 0.00 O ATOM 70 CB VAL A 5 0.878 -5.983 -6.480 1.00 0.00 C ATOM 71 CG1 VAL A 5 2.175 -5.265 -6.841 1.00 0.00 C ATOM 72 CG2 VAL A 5 -0.013 -6.140 -7.706 1.00 0.00 C ATOM 0 H VAL A 5 -0.660 -7.526 -4.815 1.00 0.00 H new ATOM 0 HA VAL A 5 1.691 -7.977 -6.557 1.00 0.00 H new ATOM 0 HB VAL A 5 0.354 -5.369 -5.747 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.943 -4.300 -7.292 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.769 -5.111 -5.940 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.741 -5.870 -7.549 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -0.200 -5.161 -8.148 1.00 0.00 H new ATOM 0 HG22 VAL A 5 0.483 -6.779 -8.437 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.960 -6.592 -7.412 1.00 0.00 H new ATOM 82 N ILE A 6 3.303 -7.544 -4.702 1.00 0.00 N ATOM 83 CA ILE A 6 4.233 -7.441 -3.578 1.00 0.00 C ATOM 84 C ILE A 6 5.114 -6.199 -3.683 1.00 0.00 C ATOM 85 O ILE A 6 5.982 -6.118 -4.549 1.00 0.00 O ATOM 86 CB ILE A 6 5.148 -8.681 -3.499 1.00 0.00 C ATOM 87 CG1 ILE A 6 4.320 -9.964 -3.598 1.00 0.00 C ATOM 88 CG2 ILE A 6 5.973 -8.666 -2.215 1.00 0.00 C ATOM 89 CD1 ILE A 6 3.329 -10.129 -2.471 1.00 0.00 C ATOM 0 H ILE A 6 3.717 -7.911 -5.559 1.00 0.00 H new ATOM 0 HA ILE A 6 3.622 -7.372 -2.678 1.00 0.00 H new ATOM 0 HB ILE A 6 5.838 -8.652 -4.342 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.783 -9.969 -4.547 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.993 -10.821 -3.608 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.610 -9.550 -2.182 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.593 -7.770 -2.192 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.305 -8.667 -1.353 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.777 -11.059 -2.605 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.861 -10.157 -1.520 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.633 -9.290 -2.473 1.00 0.00 H new ATOM 101 N VAL A 7 4.897 -5.237 -2.789 1.00 0.00 N ATOM 102 CA VAL A 7 5.686 -4.010 -2.788 1.00 0.00 C ATOM 103 C VAL A 7 6.263 -3.720 -1.401 1.00 0.00 C ATOM 104 O VAL A 7 5.730 -4.175 -0.390 1.00 0.00 O ATOM 105 CB VAL A 7 4.846 -2.802 -3.259 1.00 0.00 C ATOM 106 CG1 VAL A 7 4.358 -3.011 -4.688 1.00 0.00 C ATOM 107 CG2 VAL A 7 3.671 -2.552 -2.322 1.00 0.00 C ATOM 0 H VAL A 7 4.185 -5.284 -2.060 1.00 0.00 H new ATOM 0 HA VAL A 7 6.509 -4.162 -3.487 1.00 0.00 H new ATOM 0 HB VAL A 7 5.486 -1.920 -3.239 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.768 -2.149 -5.001 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.215 -3.125 -5.352 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.741 -3.909 -4.734 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.097 -1.696 -2.678 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.030 -3.434 -2.298 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.043 -2.347 -1.318 1.00 0.00 H new ATOM 117 N ILE A 8 7.358 -2.960 -1.365 1.00 0.00 N ATOM 118 CA ILE A 8 8.008 -2.607 -0.105 1.00 0.00 C ATOM 119 C ILE A 8 8.066 -1.094 0.071 1.00 0.00 C ATOM 120 O ILE A 8 8.542 -0.376 -0.809 1.00 0.00 O ATOM 121 CB ILE A 8 9.444 -3.168 -0.024 1.00 0.00 C ATOM 122 CG1 ILE A 8 9.459 -4.659 -0.371 1.00 0.00 C ATOM 123 CG2 ILE A 8 10.030 -2.935 1.363 1.00 0.00 C ATOM 124 CD1 ILE A 8 8.509 -5.489 0.466 1.00 0.00 C ATOM 0 H ILE A 8 7.812 -2.578 -2.194 1.00 0.00 H new ATOM 0 HA ILE A 8 7.409 -3.051 0.690 1.00 0.00 H new ATOM 0 HB ILE A 8 10.061 -2.641 -0.751 1.00 0.00 H new ATOM 0 HG12 ILE A 8 9.203 -4.780 -1.423 1.00 0.00 H new ATOM 0 HG13 ILE A 8 10.471 -5.042 -0.243 1.00 0.00 H new ATOM 0 HG21 ILE A 8 11.043 -3.337 1.402 1.00 0.00 H new ATOM 0 HG22 ILE A 8 10.055 -1.866 1.572 1.00 0.00 H new ATOM 0 HG23 ILE A 8 9.412 -3.436 2.108 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.575 -6.534 0.163 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.778 -5.399 1.519 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.489 -5.133 0.320 1.00 0.00 H new ATOM 136 N ALA A 9 7.575 -0.615 1.211 1.00 0.00 N ATOM 137 CA ALA A 9 7.562 0.815 1.498 1.00 0.00 C ATOM 138 C ALA A 9 8.960 1.331 1.836 1.00 0.00 C ATOM 139 O ALA A 9 9.753 0.637 2.473 1.00 0.00 O ATOM 140 CB ALA A 9 6.590 1.103 2.638 1.00 0.00 C ATOM 0 H ALA A 9 7.181 -1.197 1.950 1.00 0.00 H new ATOM 0 HA ALA A 9 7.230 1.341 0.603 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.583 2.172 2.849 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.588 0.784 2.351 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.903 0.559 3.529 1.00 0.00 H new ATOM 146 N LYS A 10 9.256 2.554 1.388 1.00 0.00 N ATOM 147 CA LYS A 10 10.559 3.173 1.629 1.00 0.00 C ATOM 148 C LYS A 10 10.451 4.371 2.568 1.00 0.00 C ATOM 149 O LYS A 10 11.423 4.731 3.228 1.00 0.00 O ATOM 150 CB LYS A 10 11.201 3.616 0.314 1.00 0.00 C ATOM 151 CG LYS A 10 11.510 2.474 -0.641 1.00 0.00 C ATOM 152 CD LYS A 10 12.218 2.980 -1.888 1.00 0.00 C ATOM 153 CE LYS A 10 12.366 1.889 -2.933 1.00 0.00 C ATOM 154 NZ LYS A 10 11.047 1.406 -3.416 1.00 0.00 N ATOM 0 H LYS A 10 8.608 3.135 0.856 1.00 0.00 H new ATOM 0 HA LYS A 10 11.186 2.418 2.103 1.00 0.00 H new ATOM 0 HB2 LYS A 10 10.535 4.321 -0.183 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.125 4.151 0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.134 1.735 -0.139 1.00 0.00 H new ATOM 0 HG3 LYS A 10 10.585 1.971 -0.923 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.659 3.815 -2.310 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.203 3.361 -1.618 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.945 2.268 -3.775 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.926 1.055 -2.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.138 1.070 -4.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.720 0.625 -2.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.358 2.184 -3.379 1.00 0.00 H new ATOM 168 N TRP A 11 9.271 4.981 2.625 1.00 0.00 N ATOM 169 CA TRP A 11 9.042 6.137 3.497 1.00 0.00 C ATOM 170 C TRP A 11 7.697 6.018 4.200 1.00 0.00 C ATOM 171 O TRP A 11 6.695 5.635 3.594 1.00 0.00 O ATOM 172 CB TRP A 11 9.096 7.454 2.722 1.00 0.00 C ATOM 173 CG TRP A 11 10.431 7.764 2.118 1.00 0.00 C ATOM 174 CD1 TRP A 11 11.505 8.330 2.748 1.00 0.00 C ATOM 175 CD2 TRP A 11 10.828 7.543 0.758 1.00 0.00 C ATOM 176 NE1 TRP A 11 12.553 8.472 1.869 1.00 0.00 N ATOM 177 CE2 TRP A 11 12.169 7.998 0.640 1.00 0.00 C ATOM 178 CE3 TRP A 11 10.186 7.000 -0.386 1.00 0.00 C ATOM 179 CZ2 TRP A 11 12.885 7.930 -0.573 1.00 0.00 C ATOM 180 CZ3 TRP A 11 10.898 6.932 -1.597 1.00 0.00 C ATOM 181 CH2 TRP A 11 12.239 7.396 -1.679 1.00 0.00 C ATOM 0 H TRP A 11 8.457 4.697 2.080 1.00 0.00 H new ATOM 0 HA TRP A 11 9.842 6.143 4.237 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.350 7.425 1.928 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.817 8.267 3.392 1.00 0.00 H new ATOM 0 HD1 TRP A 11 11.527 8.623 3.787 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.467 8.866 2.094 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.168 6.645 -0.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 13.904 8.282 -0.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 10.420 6.522 -2.475 1.00 0.00 H new ATOM 0 HH2 TRP A 11 12.765 7.332 -2.620 1.00 0.00 H new ATOM 192 N ASP A 12 7.691 6.334 5.488 1.00 0.00 N ATOM 193 CA ASP A 12 6.480 6.253 6.292 1.00 0.00 C ATOM 194 C ASP A 12 5.384 7.159 5.740 1.00 0.00 C ATOM 195 O ASP A 12 5.564 8.372 5.633 1.00 0.00 O ATOM 196 CB ASP A 12 6.793 6.623 7.743 1.00 0.00 C ATOM 197 CG ASP A 12 5.647 6.298 8.681 1.00 0.00 C ATOM 198 OD1 ASP A 12 4.505 6.159 8.195 1.00 0.00 O ATOM 199 OD2 ASP A 12 5.892 6.183 9.899 1.00 0.00 O ATOM 0 H ASP A 12 8.515 6.650 6.000 1.00 0.00 H new ATOM 0 HA ASP A 12 6.114 5.227 6.252 1.00 0.00 H new ATOM 0 HB2 ASP A 12 7.687 6.090 8.067 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.018 7.688 7.803 1.00 0.00 H new ATOM 205 N TYR A 13 4.247 6.559 5.388 1.00 0.00 N ATOM 206 CA TYR A 13 3.118 7.309 4.845 1.00 0.00 C ATOM 207 C TYR A 13 1.834 7.012 5.621 1.00 0.00 C ATOM 208 O TYR A 13 1.556 5.864 5.966 1.00 0.00 O ATOM 209 CB TYR A 13 2.917 6.978 3.363 1.00 0.00 C ATOM 210 CG TYR A 13 1.743 7.692 2.734 1.00 0.00 C ATOM 211 CD1 TYR A 13 0.432 7.162 2.810 1.00 0.00 C ATOM 212 CD2 TYR A 13 1.933 8.910 2.054 1.00 0.00 C ATOM 213 CE1 TYR A 13 -0.651 7.834 2.221 1.00 0.00 C ATOM 214 CE2 TYR A 13 0.859 9.586 1.464 1.00 0.00 C ATOM 215 CZ TYR A 13 -0.432 9.046 1.549 1.00 0.00 C ATOM 216 OH TYR A 13 -1.490 9.712 0.970 1.00 0.00 O ATOM 0 H TYR A 13 4.085 5.555 5.470 1.00 0.00 H new ATOM 0 HA TYR A 13 3.345 8.370 4.946 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.824 7.237 2.816 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.776 5.902 3.256 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.263 6.229 3.327 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.926 9.330 1.986 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.647 7.420 2.285 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.024 10.519 0.946 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.167 10.534 0.547 1.00 0.00 H new ATOM 226 N THR A 14 1.054 8.058 5.880 1.00 0.00 N ATOM 227 CA THR A 14 -0.205 7.921 6.601 1.00 0.00 C ATOM 228 C THR A 14 -1.389 8.087 5.653 1.00 0.00 C ATOM 229 O THR A 14 -1.374 8.941 4.766 1.00 0.00 O ATOM 230 CB THR A 14 -0.288 8.952 7.731 1.00 0.00 C ATOM 231 OG1 THR A 14 0.808 8.816 8.619 1.00 0.00 O ATOM 232 CG2 THR A 14 -1.559 8.841 8.546 1.00 0.00 C ATOM 0 H THR A 14 1.274 9.013 5.599 1.00 0.00 H new ATOM 0 HA THR A 14 -0.244 6.921 7.033 1.00 0.00 H new ATOM 0 HB THR A 14 -0.274 9.924 7.238 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.736 9.485 9.332 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.556 9.599 9.330 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.422 8.993 7.897 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.616 7.851 8.999 1.00 0.00 H new ATOM 240 N ALA A 15 -2.413 7.262 5.845 1.00 0.00 N ATOM 241 CA ALA A 15 -3.606 7.303 5.015 1.00 0.00 C ATOM 242 C ALA A 15 -4.260 8.682 5.034 1.00 0.00 C ATOM 243 O ALA A 15 -4.415 9.291 6.092 1.00 0.00 O ATOM 244 CB ALA A 15 -4.591 6.248 5.492 1.00 0.00 C ATOM 0 H ALA A 15 -2.437 6.551 6.576 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.312 7.095 3.986 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.486 6.278 4.870 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.132 5.262 5.420 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.863 6.446 6.529 1.00 0.00 H new ATOM 250 N GLN A 16 -4.656 9.165 3.858 1.00 0.00 N ATOM 251 CA GLN A 16 -5.309 10.468 3.758 1.00 0.00 C ATOM 252 C GLN A 16 -6.830 10.353 3.947 1.00 0.00 C ATOM 253 O GLN A 16 -7.543 11.355 3.912 1.00 0.00 O ATOM 254 CB GLN A 16 -4.992 11.124 2.414 1.00 0.00 C ATOM 255 CG GLN A 16 -3.551 11.596 2.302 1.00 0.00 C ATOM 256 CD GLN A 16 -3.251 12.228 0.958 1.00 0.00 C ATOM 257 OE1 GLN A 16 -3.964 12.003 -0.019 1.00 0.00 O ATOM 258 NE2 GLN A 16 -2.190 13.026 0.901 1.00 0.00 N ATOM 0 H GLN A 16 -4.538 8.679 2.969 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.918 11.095 4.560 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.198 10.414 1.613 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.658 11.974 2.266 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.346 12.317 3.093 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -2.882 10.750 2.460 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.626 13.185 1.736 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.940 13.480 0.022 1.00 0.00 H new ATOM 267 N GLN A 17 -7.317 9.131 4.173 1.00 0.00 N ATOM 268 CA GLN A 17 -8.741 8.892 4.395 1.00 0.00 C ATOM 269 C GLN A 17 -8.925 7.728 5.367 1.00 0.00 C ATOM 270 O GLN A 17 -7.977 6.997 5.661 1.00 0.00 O ATOM 271 CB GLN A 17 -9.477 8.597 3.078 1.00 0.00 C ATOM 272 CG GLN A 17 -9.503 9.762 2.101 1.00 0.00 C ATOM 273 CD GLN A 17 -10.037 9.358 0.739 1.00 0.00 C ATOM 274 OE1 GLN A 17 -9.787 8.249 0.265 1.00 0.00 O ATOM 275 NE2 GLN A 17 -10.779 10.256 0.101 1.00 0.00 N ATOM 0 H GLN A 17 -6.742 8.289 4.207 1.00 0.00 H new ATOM 0 HA GLN A 17 -9.171 9.798 4.822 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.003 7.743 2.594 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -10.502 8.306 3.306 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -10.121 10.562 2.509 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.496 10.163 1.990 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -10.962 11.163 0.529 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -11.166 10.038 -0.817 1.00 0.00 H new ATOM 284 N ASP A 18 -10.140 7.559 5.868 1.00 0.00 N ATOM 285 CA ASP A 18 -10.431 6.480 6.808 1.00 0.00 C ATOM 286 C ASP A 18 -10.511 5.127 6.103 1.00 0.00 C ATOM 287 O ASP A 18 -10.386 4.082 6.738 1.00 0.00 O ATOM 288 CB ASP A 18 -11.735 6.763 7.558 1.00 0.00 C ATOM 289 CG ASP A 18 -11.597 7.922 8.524 1.00 0.00 C ATOM 290 OD1 ASP A 18 -10.450 8.248 8.899 1.00 0.00 O ATOM 291 OD2 ASP A 18 -12.633 8.506 8.906 1.00 0.00 O ATOM 0 H ASP A 18 -10.939 8.151 5.642 1.00 0.00 H new ATOM 0 HA ASP A 18 -9.610 6.436 7.524 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -12.525 6.982 6.840 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -12.039 5.870 8.105 1.00 0.00 H new ATOM 297 N GLN A 19 -10.730 5.150 4.792 1.00 0.00 N ATOM 298 CA GLN A 19 -10.837 3.919 4.015 1.00 0.00 C ATOM 299 C GLN A 19 -9.476 3.434 3.504 1.00 0.00 C ATOM 300 O GLN A 19 -9.375 2.334 2.960 1.00 0.00 O ATOM 301 CB GLN A 19 -11.787 4.125 2.836 1.00 0.00 C ATOM 302 CG GLN A 19 -13.243 4.276 3.250 1.00 0.00 C ATOM 303 CD GLN A 19 -14.159 4.578 2.078 1.00 0.00 C ATOM 304 OE1 GLN A 19 -13.711 5.033 1.027 1.00 0.00 O ATOM 305 NE2 GLN A 19 -15.451 4.326 2.257 1.00 0.00 N ATOM 0 H GLN A 19 -10.837 6.005 4.246 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.231 3.151 4.680 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.481 5.013 2.283 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.697 3.279 2.155 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.574 3.359 3.737 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -13.326 5.076 3.986 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.779 3.948 3.146 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -16.115 4.510 1.505 1.00 0.00 H new ATOM 314 N GLU A 20 -8.432 4.243 3.671 1.00 0.00 N ATOM 315 CA GLU A 20 -7.100 3.851 3.204 1.00 0.00 C ATOM 316 C GLU A 20 -6.358 3.071 4.286 1.00 0.00 C ATOM 317 O GLU A 20 -6.877 2.867 5.381 1.00 0.00 O ATOM 318 CB GLU A 20 -6.264 5.057 2.745 1.00 0.00 C ATOM 319 CG GLU A 20 -7.057 6.335 2.574 1.00 0.00 C ATOM 320 CD GLU A 20 -6.300 7.419 1.840 1.00 0.00 C ATOM 321 OE1 GLU A 20 -6.840 8.537 1.710 1.00 0.00 O ATOM 322 OE2 GLU A 20 -5.167 7.157 1.396 1.00 0.00 O ATOM 0 H GLU A 20 -8.478 5.159 4.118 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.244 3.207 2.336 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.469 5.231 3.470 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.783 4.812 1.798 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.976 6.113 2.032 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.348 6.707 3.556 1.00 0.00 H new ATOM 330 N LEU A 21 -5.154 2.616 3.961 1.00 0.00 N ATOM 331 CA LEU A 21 -4.355 1.834 4.891 1.00 0.00 C ATOM 332 C LEU A 21 -3.025 2.507 5.220 1.00 0.00 C ATOM 333 O LEU A 21 -2.267 2.883 4.329 1.00 0.00 O ATOM 334 CB LEU A 21 -4.092 0.462 4.285 1.00 0.00 C ATOM 335 CG LEU A 21 -3.402 -0.522 5.219 1.00 0.00 C ATOM 336 CD1 LEU A 21 -4.302 -0.829 6.405 1.00 0.00 C ATOM 337 CD2 LEU A 21 -3.031 -1.796 4.470 1.00 0.00 C ATOM 0 H LEU A 21 -4.710 2.777 3.057 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.915 1.746 5.822 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.041 0.033 3.964 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.480 0.585 3.392 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.482 -0.073 5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.801 -1.534 7.069 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.515 0.092 6.948 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.236 -1.265 6.050 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.539 -2.489 5.152 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.933 -2.259 4.071 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.355 -1.552 3.650 1.00 0.00 H new ATOM 349 N ASP A 22 -2.743 2.637 6.513 1.00 0.00 N ATOM 350 CA ASP A 22 -1.500 3.249 6.970 1.00 0.00 C ATOM 351 C ASP A 22 -0.306 2.342 6.677 1.00 0.00 C ATOM 352 O ASP A 22 -0.394 1.121 6.811 1.00 0.00 O ATOM 353 CB ASP A 22 -1.574 3.533 8.474 1.00 0.00 C ATOM 354 CG ASP A 22 -0.437 4.413 8.962 1.00 0.00 C ATOM 355 OD1 ASP A 22 0.489 4.687 8.170 1.00 0.00 O ATOM 356 OD2 ASP A 22 -0.474 4.829 10.140 1.00 0.00 O ATOM 0 H ASP A 22 -3.360 2.326 7.264 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.365 4.186 6.430 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.525 4.015 8.702 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.557 2.589 9.019 1.00 0.00 H new ATOM 362 N ILE A 23 0.810 2.950 6.287 1.00 0.00 N ATOM 363 CA ILE A 23 2.028 2.206 5.987 1.00 0.00 C ATOM 364 C ILE A 23 3.222 2.829 6.714 1.00 0.00 C ATOM 365 O ILE A 23 3.152 3.973 7.158 1.00 0.00 O ATOM 366 CB ILE A 23 2.304 2.162 4.462 1.00 0.00 C ATOM 367 CG1 ILE A 23 2.637 3.558 3.917 1.00 0.00 C ATOM 368 CG2 ILE A 23 1.103 1.583 3.728 1.00 0.00 C ATOM 369 CD1 ILE A 23 3.151 3.549 2.491 1.00 0.00 C ATOM 0 H ILE A 23 0.896 3.960 6.171 1.00 0.00 H new ATOM 0 HA ILE A 23 1.886 1.183 6.336 1.00 0.00 H new ATOM 0 HB ILE A 23 3.168 1.520 4.293 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.744 4.181 3.968 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.385 4.021 4.561 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.308 1.557 2.658 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.911 0.571 4.085 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.228 2.205 3.914 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.365 4.570 2.175 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.063 2.954 2.437 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.396 3.117 1.835 1.00 0.00 H new ATOM 381 N LYS A 24 4.315 2.082 6.835 1.00 0.00 N ATOM 382 CA LYS A 24 5.504 2.593 7.509 1.00 0.00 C ATOM 383 C LYS A 24 6.634 2.815 6.515 1.00 0.00 C ATOM 384 O LYS A 24 6.458 2.642 5.308 1.00 0.00 O ATOM 385 CB LYS A 24 5.967 1.643 8.613 1.00 0.00 C ATOM 386 CG LYS A 24 4.916 1.374 9.677 1.00 0.00 C ATOM 387 CD LYS A 24 5.397 0.341 10.683 1.00 0.00 C ATOM 388 CE LYS A 24 4.406 0.163 11.821 1.00 0.00 C ATOM 389 NZ LYS A 24 4.682 -1.071 12.609 1.00 0.00 N ATOM 0 H LYS A 24 4.403 1.130 6.479 1.00 0.00 H new ATOM 0 HA LYS A 24 5.237 3.547 7.963 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.264 0.696 8.162 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.854 2.061 9.090 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.674 2.302 10.194 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.999 1.024 9.204 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.549 -0.614 10.180 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.363 0.647 11.086 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.449 1.031 12.479 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.394 0.118 11.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.985 -1.157 13.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.617 -1.902 11.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.638 -1.017 13.015 1.00 0.00 H new ATOM 403 N LYS A 25 7.783 3.226 7.029 1.00 0.00 N ATOM 404 CA LYS A 25 8.943 3.503 6.196 1.00 0.00 C ATOM 405 C LYS A 25 9.481 2.254 5.505 1.00 0.00 C ATOM 406 O LYS A 25 9.741 2.275 4.304 1.00 0.00 O ATOM 407 CB LYS A 25 10.037 4.157 7.031 1.00 0.00 C ATOM 408 CG LYS A 25 11.251 4.566 6.215 1.00 0.00 C ATOM 409 CD LYS A 25 12.129 5.550 6.966 1.00 0.00 C ATOM 410 CE LYS A 25 12.602 4.971 8.284 1.00 0.00 C ATOM 411 NZ LYS A 25 13.381 3.718 8.084 1.00 0.00 N ATOM 0 H LYS A 25 7.937 3.376 8.026 1.00 0.00 H new ATOM 0 HA LYS A 25 8.621 4.186 5.410 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.628 5.037 7.528 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.350 3.466 7.813 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.833 3.680 5.960 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.924 5.013 5.276 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.990 5.814 6.352 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.574 6.470 7.149 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.218 5.704 8.804 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.742 4.768 8.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.830 3.442 8.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 12.743 2.960 7.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 14.114 3.876 7.364 1.00 0.00 H new ATOM 425 N ASN A 26 9.669 1.181 6.263 1.00 0.00 N ATOM 426 CA ASN A 26 10.204 -0.060 5.708 1.00 0.00 C ATOM 427 C ASN A 26 9.197 -1.210 5.748 1.00 0.00 C ATOM 428 O ASN A 26 9.508 -2.321 5.319 1.00 0.00 O ATOM 429 CB ASN A 26 11.469 -0.464 6.466 1.00 0.00 C ATOM 430 CG ASN A 26 12.541 0.605 6.408 1.00 0.00 C ATOM 431 OD1 ASN A 26 12.957 1.140 7.435 1.00 0.00 O ATOM 432 ND2 ASN A 26 12.993 0.923 5.201 1.00 0.00 N ATOM 0 H ASN A 26 9.460 1.143 7.261 1.00 0.00 H new ATOM 0 HA ASN A 26 10.433 0.134 4.660 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.217 -0.666 7.507 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.860 -1.391 6.047 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.714 1.637 5.098 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.619 0.453 4.376 1.00 0.00 H new ATOM 439 N GLU A 27 8.000 -0.961 6.267 1.00 0.00 N ATOM 440 CA GLU A 27 6.983 -2.002 6.352 1.00 0.00 C ATOM 441 C GLU A 27 6.671 -2.585 4.970 1.00 0.00 C ATOM 442 O GLU A 27 6.664 -1.874 3.968 1.00 0.00 O ATOM 443 CB GLU A 27 5.711 -1.442 6.998 1.00 0.00 C ATOM 444 CG GLU A 27 4.542 -2.410 6.984 1.00 0.00 C ATOM 445 CD GLU A 27 3.232 -1.772 7.403 1.00 0.00 C ATOM 446 OE1 GLU A 27 3.247 -0.597 7.827 1.00 0.00 O ATOM 447 OE2 GLU A 27 2.188 -2.452 7.310 1.00 0.00 O ATOM 0 H GLU A 27 7.711 -0.054 6.633 1.00 0.00 H new ATOM 0 HA GLU A 27 7.371 -2.809 6.974 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.930 -1.165 8.029 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.422 -0.529 6.477 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.433 -2.823 5.981 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.762 -3.244 7.650 1.00 0.00 H new ATOM 455 N ARG A 28 6.406 -3.888 4.942 1.00 0.00 N ATOM 456 CA ARG A 28 6.084 -4.584 3.709 1.00 0.00 C ATOM 457 C ARG A 28 4.580 -4.594 3.481 1.00 0.00 C ATOM 458 O ARG A 28 3.813 -5.061 4.323 1.00 0.00 O ATOM 459 CB ARG A 28 6.622 -6.006 3.771 1.00 0.00 C ATOM 460 CG ARG A 28 8.122 -6.074 4.001 1.00 0.00 C ATOM 461 CD ARG A 28 8.638 -7.497 3.895 1.00 0.00 C ATOM 462 NE ARG A 28 10.097 -7.546 3.873 1.00 0.00 N ATOM 463 CZ ARG A 28 10.808 -8.647 4.112 1.00 0.00 C ATOM 464 NH1 ARG A 28 10.201 -9.795 4.397 1.00 0.00 N ATOM 465 NH2 ARG A 28 12.133 -8.599 4.067 1.00 0.00 N ATOM 0 H ARG A 28 6.409 -4.484 5.770 1.00 0.00 H new ATOM 0 HA ARG A 28 6.551 -4.063 2.873 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.114 -6.544 4.572 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.381 -6.519 2.840 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.632 -5.446 3.270 1.00 0.00 H new ATOM 0 HG3 ARG A 28 8.358 -5.673 4.987 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.268 -8.081 4.737 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.245 -7.959 2.989 1.00 0.00 H new ATOM 0 HE ARG A 28 10.602 -6.685 3.662 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.183 -9.838 4.434 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.754 -10.633 4.579 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.604 -7.721 3.850 1.00 0.00 H new ATOM 0 HH22 ARG A 28 12.680 -9.440 4.250 1.00 0.00 H new ATOM 479 N LEU A 29 4.163 -4.044 2.352 1.00 0.00 N ATOM 480 CA LEU A 29 2.754 -3.950 2.022 1.00 0.00 C ATOM 481 C LEU A 29 2.388 -4.782 0.790 1.00 0.00 C ATOM 482 O LEU A 29 3.127 -4.817 -0.192 1.00 0.00 O ATOM 483 CB LEU A 29 2.439 -2.486 1.752 1.00 0.00 C ATOM 484 CG LEU A 29 2.246 -1.605 2.986 1.00 0.00 C ATOM 485 CD1 LEU A 29 0.884 -1.863 3.621 1.00 0.00 C ATOM 486 CD2 LEU A 29 3.361 -1.831 3.991 1.00 0.00 C ATOM 0 H LEU A 29 4.787 -3.654 1.646 1.00 0.00 H new ATOM 0 HA LEU A 29 2.173 -4.341 2.857 1.00 0.00 H new ATOM 0 HB2 LEU A 29 3.246 -2.066 1.152 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.533 -2.435 1.148 1.00 0.00 H new ATOM 0 HG LEU A 29 2.284 -0.563 2.670 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.765 -1.227 4.498 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.098 -1.638 2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.814 -2.909 3.920 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.202 -1.193 4.860 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.364 -2.875 4.303 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.319 -1.587 3.532 1.00 0.00 H new ATOM 498 N TRP A 30 1.221 -5.426 0.844 1.00 0.00 N ATOM 499 CA TRP A 30 0.730 -6.232 -0.272 1.00 0.00 C ATOM 500 C TRP A 30 -0.314 -5.447 -1.055 1.00 0.00 C ATOM 501 O TRP A 30 -1.444 -5.276 -0.596 1.00 0.00 O ATOM 502 CB TRP A 30 0.116 -7.540 0.225 1.00 0.00 C ATOM 503 CG TRP A 30 1.042 -8.351 1.077 1.00 0.00 C ATOM 504 CD1 TRP A 30 1.962 -9.264 0.644 1.00 0.00 C ATOM 505 CD2 TRP A 30 1.133 -8.328 2.502 1.00 0.00 C ATOM 506 NE1 TRP A 30 2.628 -9.810 1.714 1.00 0.00 N ATOM 507 CE2 TRP A 30 2.142 -9.256 2.869 1.00 0.00 C ATOM 508 CE3 TRP A 30 0.461 -7.609 3.520 1.00 0.00 C ATOM 509 CZ2 TRP A 30 2.501 -9.488 4.212 1.00 0.00 C ATOM 510 CZ3 TRP A 30 0.814 -7.836 4.859 1.00 0.00 C ATOM 511 CH2 TRP A 30 1.829 -8.772 5.194 1.00 0.00 C ATOM 0 H TRP A 30 0.598 -5.404 1.651 1.00 0.00 H new ATOM 0 HA TRP A 30 1.575 -6.469 -0.918 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -0.785 -7.315 0.795 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -0.191 -8.137 -0.634 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.140 -9.519 -0.390 1.00 0.00 H new ATOM 0 HE1 TRP A 30 3.365 -10.513 1.658 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.311 -6.897 3.270 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.273 -10.199 4.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.308 -7.293 5.644 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.083 -8.930 6.232 1.00 0.00 H new ATOM 522 N LEU A 31 0.071 -4.957 -2.225 1.00 0.00 N ATOM 523 CA LEU A 31 -0.830 -4.170 -3.055 1.00 0.00 C ATOM 524 C LEU A 31 -1.732 -5.033 -3.921 1.00 0.00 C ATOM 525 O LEU A 31 -1.372 -6.139 -4.316 1.00 0.00 O ATOM 526 CB LEU A 31 -0.043 -3.215 -3.943 1.00 0.00 C ATOM 527 CG LEU A 31 -0.742 -1.891 -4.193 1.00 0.00 C ATOM 528 CD1 LEU A 31 -0.728 -1.079 -2.917 1.00 0.00 C ATOM 529 CD2 LEU A 31 -0.092 -1.148 -5.345 1.00 0.00 C ATOM 0 H LEU A 31 1.001 -5.091 -2.621 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.465 -3.606 -2.372 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.926 -3.022 -3.483 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.149 -3.700 -4.900 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.778 -2.069 -4.480 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -1.228 -0.126 -3.087 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.248 -1.627 -2.131 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.303 -0.899 -2.612 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.609 -0.202 -5.506 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.954 -0.954 -5.109 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.153 -1.754 -6.249 1.00 0.00 H new ATOM 541 N LEU A 32 -2.909 -4.495 -4.224 1.00 0.00 N ATOM 542 CA LEU A 32 -3.877 -5.181 -5.062 1.00 0.00 C ATOM 543 C LEU A 32 -3.967 -4.518 -6.444 1.00 0.00 C ATOM 544 O LEU A 32 -4.442 -5.130 -7.399 1.00 0.00 O ATOM 545 CB LEU A 32 -5.248 -5.193 -4.388 1.00 0.00 C ATOM 546 CG LEU A 32 -5.248 -5.709 -2.947 1.00 0.00 C ATOM 547 CD1 LEU A 32 -5.029 -4.568 -1.976 1.00 0.00 C ATOM 548 CD2 LEU A 32 -6.545 -6.441 -2.640 1.00 0.00 C ATOM 0 H LEU A 32 -3.214 -3.578 -3.897 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.544 -6.210 -5.198 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.651 -4.180 -4.397 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.924 -5.810 -4.980 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.426 -6.416 -2.833 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.032 -4.953 -0.956 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.070 -4.094 -2.182 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.828 -3.835 -2.090 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.525 -6.800 -1.611 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.387 -5.761 -2.771 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -6.654 -7.288 -3.318 1.00 0.00 H new ATOM 560 N ASP A 33 -3.509 -3.264 -6.544 1.00 0.00 N ATOM 561 CA ASP A 33 -3.544 -2.532 -7.809 1.00 0.00 C ATOM 562 C ASP A 33 -2.724 -1.244 -7.729 1.00 0.00 C ATOM 563 O ASP A 33 -2.949 -0.406 -6.853 1.00 0.00 O ATOM 564 CB ASP A 33 -4.989 -2.204 -8.187 1.00 0.00 C ATOM 565 CG ASP A 33 -5.105 -1.650 -9.592 1.00 0.00 C ATOM 566 OD1 ASP A 33 -4.083 -1.164 -10.124 1.00 0.00 O ATOM 567 OD2 ASP A 33 -6.214 -1.701 -10.161 1.00 0.00 O ATOM 0 H ASP A 33 -3.112 -2.739 -5.765 1.00 0.00 H new ATOM 0 HA ASP A 33 -3.104 -3.169 -8.576 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.597 -3.104 -8.103 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.392 -1.480 -7.479 1.00 0.00 H new ATOM 573 N ASP A 34 -1.777 -1.087 -8.652 1.00 0.00 N ATOM 574 CA ASP A 34 -0.926 0.103 -8.692 1.00 0.00 C ATOM 575 C ASP A 34 -1.152 0.918 -9.970 1.00 0.00 C ATOM 576 O ASP A 34 -0.480 1.926 -10.190 1.00 0.00 O ATOM 577 CB ASP A 34 0.548 -0.296 -8.605 1.00 0.00 C ATOM 578 CG ASP A 34 0.968 -1.200 -9.747 1.00 0.00 C ATOM 579 OD1 ASP A 34 0.080 -1.816 -10.374 1.00 0.00 O ATOM 580 OD2 ASP A 34 2.185 -1.291 -10.016 1.00 0.00 O ATOM 0 H ASP A 34 -1.579 -1.769 -9.384 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.194 0.722 -7.836 1.00 0.00 H new ATOM 0 HB2 ASP A 34 1.166 0.602 -8.609 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.729 -0.803 -7.657 1.00 0.00 H new ATOM 586 N SER A 35 -2.084 0.482 -10.817 1.00 0.00 N ATOM 587 CA SER A 35 -2.365 1.180 -12.067 1.00 0.00 C ATOM 588 C SER A 35 -2.914 2.583 -11.817 1.00 0.00 C ATOM 589 O SER A 35 -2.592 3.524 -12.542 1.00 0.00 O ATOM 590 CB SER A 35 -3.360 0.375 -12.905 1.00 0.00 C ATOM 591 OG SER A 35 -2.772 -0.820 -13.388 1.00 0.00 O ATOM 0 H SER A 35 -2.655 -0.349 -10.659 1.00 0.00 H new ATOM 0 HA SER A 35 -1.425 1.279 -12.610 1.00 0.00 H new ATOM 0 HB2 SER A 35 -4.236 0.135 -12.303 1.00 0.00 H new ATOM 0 HB3 SER A 35 -3.705 0.979 -13.744 1.00 0.00 H new ATOM 0 HG SER A 35 -3.429 -1.317 -13.919 1.00 0.00 H new ATOM 597 N LYS A 36 -3.751 2.713 -10.797 1.00 0.00 N ATOM 598 CA LYS A 36 -4.358 3.998 -10.459 1.00 0.00 C ATOM 599 C LYS A 36 -3.431 4.853 -9.615 1.00 0.00 C ATOM 600 O LYS A 36 -2.527 4.345 -8.955 1.00 0.00 O ATOM 601 CB LYS A 36 -5.662 3.766 -9.698 1.00 0.00 C ATOM 602 CG LYS A 36 -6.825 3.370 -10.590 1.00 0.00 C ATOM 603 CD LYS A 36 -7.253 4.520 -11.485 1.00 0.00 C ATOM 604 CE LYS A 36 -8.541 4.198 -12.228 1.00 0.00 C ATOM 605 NZ LYS A 36 -9.030 5.355 -13.031 1.00 0.00 N ATOM 0 H LYS A 36 -4.027 1.944 -10.187 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.554 4.528 -11.391 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.504 2.986 -8.953 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.924 4.675 -9.157 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.540 2.516 -11.204 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.667 3.053 -9.974 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.393 5.418 -10.883 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.462 4.738 -12.203 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.376 3.345 -12.886 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.308 3.904 -11.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.909 5.091 -13.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.213 6.162 -12.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.309 5.620 -13.733 1.00 0.00 H new ATOM 619 N THR A 37 -3.686 6.160 -9.620 1.00 0.00 N ATOM 620 CA THR A 37 -2.898 7.091 -8.824 1.00 0.00 C ATOM 621 C THR A 37 -3.000 6.690 -7.355 1.00 0.00 C ATOM 622 O THR A 37 -2.030 6.773 -6.601 1.00 0.00 O ATOM 623 CB THR A 37 -3.400 8.520 -9.033 1.00 0.00 C ATOM 624 OG1 THR A 37 -3.261 8.905 -10.388 1.00 0.00 O ATOM 625 CG2 THR A 37 -2.670 9.540 -8.190 1.00 0.00 C ATOM 0 H THR A 37 -4.430 6.595 -10.165 1.00 0.00 H new ATOM 0 HA THR A 37 -1.854 7.055 -9.135 1.00 0.00 H new ATOM 0 HB THR A 37 -4.447 8.506 -8.730 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.589 9.821 -10.503 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.076 10.532 -8.387 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.798 9.299 -7.135 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.609 9.526 -8.439 1.00 0.00 H new ATOM 633 N TRP A 38 -4.180 6.205 -6.980 1.00 0.00 N ATOM 634 CA TRP A 38 -4.418 5.728 -5.627 1.00 0.00 C ATOM 635 C TRP A 38 -4.186 4.224 -5.606 1.00 0.00 C ATOM 636 O TRP A 38 -4.717 3.498 -6.447 1.00 0.00 O ATOM 637 CB TRP A 38 -5.837 6.074 -5.168 1.00 0.00 C ATOM 638 CG TRP A 38 -6.042 7.542 -4.952 1.00 0.00 C ATOM 639 CD1 TRP A 38 -5.879 8.544 -5.872 1.00 0.00 C ATOM 640 CD2 TRP A 38 -6.435 8.171 -3.732 1.00 0.00 C ATOM 641 NE1 TRP A 38 -6.144 9.763 -5.294 1.00 0.00 N ATOM 642 CE2 TRP A 38 -6.488 9.568 -3.983 1.00 0.00 C ATOM 643 CE3 TRP A 38 -6.752 7.693 -2.435 1.00 0.00 C ATOM 644 CZ2 TRP A 38 -6.844 10.497 -2.984 1.00 0.00 C ATOM 645 CZ3 TRP A 38 -7.106 8.614 -1.440 1.00 0.00 C ATOM 646 CH2 TRP A 38 -7.149 10.007 -1.720 1.00 0.00 C ATOM 0 H TRP A 38 -4.988 6.133 -7.599 1.00 0.00 H new ATOM 0 HA TRP A 38 -3.732 6.216 -4.934 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -6.550 5.719 -5.912 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -6.053 5.543 -4.241 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -5.585 8.398 -6.901 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -6.093 10.666 -5.765 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -6.721 6.636 -2.218 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -6.879 11.556 -3.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -7.349 8.261 -0.449 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -7.424 10.697 -0.936 1.00 0.00 H new ATOM 657 N TRP A 39 -3.355 3.758 -4.686 1.00 0.00 N ATOM 658 CA TRP A 39 -3.023 2.341 -4.626 1.00 0.00 C ATOM 659 C TRP A 39 -3.778 1.608 -3.517 1.00 0.00 C ATOM 660 O TRP A 39 -3.849 2.078 -2.383 1.00 0.00 O ATOM 661 CB TRP A 39 -1.519 2.182 -4.430 1.00 0.00 C ATOM 662 CG TRP A 39 -0.701 2.507 -5.642 1.00 0.00 C ATOM 663 CD1 TRP A 39 -1.126 3.105 -6.797 1.00 0.00 C ATOM 664 CD2 TRP A 39 0.692 2.234 -5.814 1.00 0.00 C ATOM 665 NE1 TRP A 39 -0.078 3.226 -7.683 1.00 0.00 N ATOM 666 CE2 TRP A 39 1.054 2.698 -7.105 1.00 0.00 C ATOM 667 CE3 TRP A 39 1.682 1.637 -4.994 1.00 0.00 C ATOM 668 CZ2 TRP A 39 2.373 2.584 -7.602 1.00 0.00 C ATOM 669 CZ3 TRP A 39 2.991 1.520 -5.482 1.00 0.00 C ATOM 670 CH2 TRP A 39 3.327 1.993 -6.779 1.00 0.00 C ATOM 0 H TRP A 39 -2.901 4.333 -3.976 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.330 1.889 -5.569 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -1.202 2.825 -3.609 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -1.310 1.155 -4.130 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -2.137 3.435 -6.987 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -0.132 3.639 -8.614 1.00 0.00 H new ATOM 0 HE3 TRP A 39 1.431 1.277 -4.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 2.631 2.943 -8.587 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.752 1.065 -4.865 1.00 0.00 H new ATOM 0 HH2 TRP A 39 4.342 1.892 -7.133 1.00 0.00 H new ATOM 681 N ARG A 40 -4.323 0.437 -3.857 1.00 0.00 N ATOM 682 CA ARG A 40 -5.062 -0.392 -2.904 1.00 0.00 C ATOM 683 C ARG A 40 -4.123 -1.393 -2.251 1.00 0.00 C ATOM 684 O ARG A 40 -3.425 -2.129 -2.944 1.00 0.00 O ATOM 685 CB ARG A 40 -6.191 -1.139 -3.613 1.00 0.00 C ATOM 686 CG ARG A 40 -7.270 -1.648 -2.672 1.00 0.00 C ATOM 687 CD ARG A 40 -8.223 -2.589 -3.382 1.00 0.00 C ATOM 688 NE ARG A 40 -9.173 -3.205 -2.460 1.00 0.00 N ATOM 689 CZ ARG A 40 -10.019 -4.173 -2.806 1.00 0.00 C ATOM 690 NH1 ARG A 40 -10.029 -4.648 -4.049 1.00 0.00 N ATOM 691 NH2 ARG A 40 -10.856 -4.672 -1.908 1.00 0.00 N ATOM 0 H ARG A 40 -4.265 0.040 -4.795 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.490 0.256 -2.139 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.646 -0.477 -4.350 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.770 -1.983 -4.159 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.807 -2.163 -1.830 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.826 -0.804 -2.263 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.768 -2.041 -4.151 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.653 -3.368 -3.889 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.189 -2.875 -1.495 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.385 -4.270 -4.744 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -10.680 -5.390 -4.306 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -10.852 -4.314 -0.953 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -11.505 -5.414 -2.172 1.00 0.00 H new ATOM 705 N VAL A 41 -4.089 -1.409 -0.923 1.00 0.00 N ATOM 706 CA VAL A 41 -3.195 -2.313 -0.218 1.00 0.00 C ATOM 707 C VAL A 41 -3.847 -2.952 1.017 1.00 0.00 C ATOM 708 O VAL A 41 -4.842 -2.455 1.541 1.00 0.00 O ATOM 709 CB VAL A 41 -1.898 -1.552 0.182 1.00 0.00 C ATOM 710 CG1 VAL A 41 -2.024 -0.840 1.524 1.00 0.00 C ATOM 711 CG2 VAL A 41 -0.702 -2.479 0.169 1.00 0.00 C ATOM 0 H VAL A 41 -4.661 -0.815 -0.323 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.953 -3.131 -0.896 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.744 -0.777 -0.569 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.090 -0.326 1.752 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.835 -0.114 1.476 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.237 -1.570 2.305 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.192 -1.923 0.452 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.864 -3.292 0.877 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.572 -2.891 -0.832 1.00 0.00 H new ATOM 721 N ARG A 42 -3.242 -4.046 1.476 1.00 0.00 N ATOM 722 CA ARG A 42 -3.709 -4.768 2.655 1.00 0.00 C ATOM 723 C ARG A 42 -2.555 -4.907 3.643 1.00 0.00 C ATOM 724 O ARG A 42 -1.399 -5.004 3.237 1.00 0.00 O ATOM 725 CB ARG A 42 -4.225 -6.159 2.259 1.00 0.00 C ATOM 726 CG ARG A 42 -4.614 -7.036 3.446 1.00 0.00 C ATOM 727 CD ARG A 42 -5.255 -8.340 2.999 1.00 0.00 C ATOM 728 NE ARG A 42 -4.268 -9.267 2.457 1.00 0.00 N ATOM 729 CZ ARG A 42 -4.560 -10.280 1.642 1.00 0.00 C ATOM 730 NH1 ARG A 42 -5.816 -10.515 1.274 1.00 0.00 N ATOM 731 NH2 ARG A 42 -3.588 -11.061 1.193 1.00 0.00 N ATOM 0 H ARG A 42 -2.415 -4.455 1.041 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.526 -4.214 3.117 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -5.091 -6.042 1.607 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.456 -6.670 1.679 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.728 -7.252 4.043 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.307 -6.492 4.088 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.765 -8.804 3.844 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.013 -8.133 2.244 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.292 -9.131 2.719 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.568 -9.917 1.616 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -6.027 -11.293 0.650 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -2.623 -10.885 1.472 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -3.805 -11.838 0.569 1.00 0.00 H new ATOM 745 N ASN A 43 -2.864 -4.904 4.933 1.00 0.00 N ATOM 746 CA ASN A 43 -1.818 -5.027 5.956 1.00 0.00 C ATOM 747 C ASN A 43 -2.007 -6.279 6.812 1.00 0.00 C ATOM 748 O ASN A 43 -3.020 -6.973 6.707 1.00 0.00 O ATOM 749 CB ASN A 43 -1.777 -3.783 6.852 1.00 0.00 C ATOM 750 CG ASN A 43 -2.984 -3.664 7.763 1.00 0.00 C ATOM 751 OD1 ASN A 43 -3.929 -4.449 7.673 1.00 0.00 O ATOM 752 ND2 ASN A 43 -2.960 -2.672 8.646 1.00 0.00 N ATOM 0 H ASN A 43 -3.813 -4.820 5.298 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.867 -5.116 5.430 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -0.872 -3.810 7.459 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.714 -2.893 6.225 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.745 -2.538 9.284 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.157 -2.045 8.686 1.00 0.00 H new ATOM 759 N ALA A 44 -1.020 -6.558 7.658 1.00 0.00 N ATOM 760 CA ALA A 44 -1.067 -7.722 8.538 1.00 0.00 C ATOM 761 C ALA A 44 -2.252 -7.651 9.499 1.00 0.00 C ATOM 762 O ALA A 44 -2.717 -8.677 9.996 1.00 0.00 O ATOM 763 CB ALA A 44 0.232 -7.856 9.316 1.00 0.00 C ATOM 0 H ALA A 44 -0.176 -5.993 7.753 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.196 -8.604 7.910 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.178 -8.729 9.966 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.063 -7.973 8.620 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.388 -6.962 9.920 1.00 0.00 H new ATOM 769 N ALA A 45 -2.743 -6.438 9.754 1.00 0.00 N ATOM 770 CA ALA A 45 -3.878 -6.237 10.653 1.00 0.00 C ATOM 771 C ALA A 45 -5.214 -6.590 9.991 1.00 0.00 C ATOM 772 O ALA A 45 -6.271 -6.381 10.582 1.00 0.00 O ATOM 773 CB ALA A 45 -3.903 -4.798 11.146 1.00 0.00 C ATOM 0 H ALA A 45 -2.371 -5.579 9.349 1.00 0.00 H new ATOM 0 HA ALA A 45 -3.747 -6.913 11.498 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.752 -4.657 11.815 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.979 -4.581 11.682 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.996 -4.123 10.295 1.00 0.00 H new ATOM 779 N ASN A 46 -5.163 -7.116 8.762 1.00 0.00 N ATOM 780 CA ASN A 46 -6.360 -7.490 8.020 1.00 0.00 C ATOM 781 C ASN A 46 -7.155 -6.257 7.608 1.00 0.00 C ATOM 782 O ASN A 46 -8.363 -6.330 7.391 1.00 0.00 O ATOM 783 CB ASN A 46 -7.228 -8.447 8.837 1.00 0.00 C ATOM 784 CG ASN A 46 -6.482 -9.710 9.224 1.00 0.00 C ATOM 785 OD1 ASN A 46 -5.890 -10.380 8.376 1.00 0.00 O ATOM 786 ND2 ASN A 46 -6.503 -10.042 10.510 1.00 0.00 N ATOM 0 H ASN A 46 -4.292 -7.292 8.260 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.046 -8.006 7.113 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.574 -7.941 9.738 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.114 -8.713 8.261 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -6.017 -10.880 10.828 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.006 -9.459 11.179 1.00 0.00 H new ATOM 793 N ARG A 47 -6.458 -5.129 7.483 1.00 0.00 N ATOM 794 CA ARG A 47 -7.081 -3.880 7.074 1.00 0.00 C ATOM 795 C ARG A 47 -6.597 -3.497 5.685 1.00 0.00 C ATOM 796 O ARG A 47 -5.399 -3.533 5.405 1.00 0.00 O ATOM 797 CB ARG A 47 -6.754 -2.768 8.068 1.00 0.00 C ATOM 798 CG ARG A 47 -7.412 -2.957 9.423 1.00 0.00 C ATOM 799 CD ARG A 47 -7.054 -1.833 10.380 1.00 0.00 C ATOM 800 NE ARG A 47 -7.578 -0.548 9.928 1.00 0.00 N ATOM 801 CZ ARG A 47 -7.708 0.522 10.711 1.00 0.00 C ATOM 802 NH1 ARG A 47 -7.354 0.471 11.992 1.00 0.00 N ATOM 803 NH2 ARG A 47 -8.197 1.649 10.211 1.00 0.00 N ATOM 0 H ARG A 47 -5.456 -5.059 7.661 1.00 0.00 H new ATOM 0 HA ARG A 47 -8.162 -4.017 7.053 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.673 -2.716 8.201 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -7.070 -1.812 7.649 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -8.494 -3.000 9.300 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -7.102 -3.911 9.849 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -7.450 -2.059 11.370 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.970 -1.770 10.477 1.00 0.00 H new ATOM 0 HE ARG A 47 -7.862 -0.464 8.952 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -6.979 -0.393 12.383 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -7.458 1.296 12.583 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.472 1.695 9.230 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -8.298 2.470 10.808 1.00 0.00 H new ATOM 817 N THR A 48 -7.528 -3.137 4.813 1.00 0.00 N ATOM 818 CA THR A 48 -7.178 -2.759 3.451 1.00 0.00 C ATOM 819 C THR A 48 -7.691 -1.359 3.125 1.00 0.00 C ATOM 820 O THR A 48 -8.732 -0.939 3.631 1.00 0.00 O ATOM 821 CB THR A 48 -7.774 -3.763 2.462 1.00 0.00 C ATOM 822 OG1 THR A 48 -9.187 -3.774 2.551 1.00 0.00 O ATOM 823 CG2 THR A 48 -7.293 -5.177 2.682 1.00 0.00 C ATOM 0 H THR A 48 -8.526 -3.099 5.022 1.00 0.00 H new ATOM 0 HA THR A 48 -6.091 -2.761 3.366 1.00 0.00 H new ATOM 0 HB THR A 48 -7.441 -3.431 1.479 1.00 0.00 H new ATOM 0 HG1 THR A 48 -9.550 -4.420 1.910 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.754 -5.837 1.947 1.00 0.00 H new ATOM 0 HG22 THR A 48 -6.209 -5.214 2.573 1.00 0.00 H new ATOM 0 HG23 THR A 48 -7.568 -5.503 3.685 1.00 0.00 H new ATOM 831 N GLY A 49 -6.964 -0.640 2.273 1.00 0.00 N ATOM 832 CA GLY A 49 -7.383 0.701 1.898 1.00 0.00 C ATOM 833 C GLY A 49 -6.623 1.252 0.701 1.00 0.00 C ATOM 834 O GLY A 49 -5.622 0.674 0.277 1.00 0.00 O ATOM 0 H GLY A 49 -6.098 -0.959 1.838 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.449 0.692 1.671 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.244 1.369 2.748 1.00 0.00 H new ATOM 838 N TYR A 50 -7.102 2.372 0.151 1.00 0.00 N ATOM 839 CA TYR A 50 -6.464 2.998 -1.009 1.00 0.00 C ATOM 840 C TYR A 50 -5.608 4.196 -0.608 1.00 0.00 C ATOM 841 O TYR A 50 -6.136 5.274 -0.338 1.00 0.00 O ATOM 842 CB TYR A 50 -7.519 3.472 -2.007 1.00 0.00 C ATOM 843 CG TYR A 50 -8.362 2.368 -2.589 1.00 0.00 C ATOM 844 CD1 TYR A 50 -9.537 1.938 -1.940 1.00 0.00 C ATOM 845 CD2 TYR A 50 -8.004 1.751 -3.805 1.00 0.00 C ATOM 846 CE1 TYR A 50 -10.333 0.922 -2.484 1.00 0.00 C ATOM 847 CE2 TYR A 50 -8.793 0.733 -4.357 1.00 0.00 C ATOM 848 CZ TYR A 50 -9.958 0.322 -3.694 1.00 0.00 C ATOM 849 OH TYR A 50 -10.737 -0.678 -4.231 1.00 0.00 O ATOM 0 H TYR A 50 -7.929 2.863 0.491 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.824 2.242 -1.464 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.173 4.190 -1.513 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -7.022 4.001 -2.820 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -9.828 2.399 -1.008 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -7.108 2.068 -4.319 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -11.230 0.603 -1.974 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.505 0.268 -5.288 1.00 0.00 H new ATOM 0 HH TYR A 50 -10.484 -0.823 -5.167 1.00 0.00 H new ATOM 859 N VAL A 51 -4.290 4.018 -0.596 1.00 0.00 N ATOM 860 CA VAL A 51 -3.382 5.109 -0.252 1.00 0.00 C ATOM 861 C VAL A 51 -2.469 5.462 -1.421 1.00 0.00 C ATOM 862 O VAL A 51 -1.683 4.623 -1.860 1.00 0.00 O ATOM 863 CB VAL A 51 -2.477 4.765 0.947 1.00 0.00 C ATOM 864 CG1 VAL A 51 -3.255 4.836 2.240 1.00 0.00 C ATOM 865 CG2 VAL A 51 -1.835 3.393 0.770 1.00 0.00 C ATOM 0 H VAL A 51 -3.829 3.136 -0.819 1.00 0.00 H new ATOM 0 HA VAL A 51 -4.025 5.951 0.004 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.677 5.504 0.992 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -2.598 4.590 3.074 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -3.648 5.844 2.373 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -4.081 4.126 2.207 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.201 3.174 1.629 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.614 2.634 0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -1.230 3.388 -0.137 1.00 0.00 H new ATOM 875 N PRO A 52 -2.511 6.708 -1.929 1.00 0.00 N ATOM 876 CA PRO A 52 -1.636 7.139 -3.024 1.00 0.00 C ATOM 877 C PRO A 52 -0.203 7.370 -2.542 1.00 0.00 C ATOM 878 O PRO A 52 0.446 8.338 -2.936 1.00 0.00 O ATOM 879 CB PRO A 52 -2.254 8.467 -3.461 1.00 0.00 C ATOM 880 CG PRO A 52 -2.885 9.000 -2.223 1.00 0.00 C ATOM 881 CD PRO A 52 -3.388 7.799 -1.469 1.00 0.00 C ATOM 0 HA PRO A 52 -1.570 6.396 -3.819 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.498 9.150 -3.849 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.989 8.323 -4.253 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.165 9.562 -1.628 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.701 9.681 -2.462 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -3.316 7.944 -0.391 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.435 7.594 -1.694 1.00 0.00 H new ATOM 889 N SER A 53 0.290 6.476 -1.685 1.00 0.00 N ATOM 890 CA SER A 53 1.629 6.585 -1.155 1.00 0.00 C ATOM 891 C SER A 53 2.653 6.283 -2.229 1.00 0.00 C ATOM 892 O SER A 53 3.068 5.144 -2.387 1.00 0.00 O ATOM 893 CB SER A 53 1.808 5.613 0.019 1.00 0.00 C ATOM 894 OG SER A 53 1.597 4.272 -0.394 1.00 0.00 O ATOM 0 H SER A 53 -0.230 5.666 -1.347 1.00 0.00 H new ATOM 0 HA SER A 53 1.780 7.606 -0.805 1.00 0.00 H new ATOM 0 HB2 SER A 53 2.812 5.716 0.432 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.108 5.866 0.815 1.00 0.00 H new ATOM 0 HG SER A 53 1.787 4.191 -1.352 1.00 0.00 H new ATOM 900 N ASN A 54 3.080 7.308 -2.951 1.00 0.00 N ATOM 901 CA ASN A 54 4.090 7.118 -3.983 1.00 0.00 C ATOM 902 C ASN A 54 5.429 6.716 -3.346 1.00 0.00 C ATOM 903 O ASN A 54 6.347 6.272 -4.033 1.00 0.00 O ATOM 904 CB ASN A 54 4.241 8.392 -4.816 1.00 0.00 C ATOM 905 CG ASN A 54 3.048 8.620 -5.722 1.00 0.00 C ATOM 906 OD1 ASN A 54 2.266 9.549 -5.517 1.00 0.00 O ATOM 907 ND2 ASN A 54 2.900 7.768 -6.729 1.00 0.00 N ATOM 0 H ASN A 54 2.749 8.267 -2.845 1.00 0.00 H new ATOM 0 HA ASN A 54 3.773 6.313 -4.646 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.361 9.248 -4.152 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.147 8.326 -5.418 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.114 7.869 -7.371 1.00 0.00 H new ATOM 0 HD22 ASN A 54 3.573 7.013 -6.861 1.00 0.00 H new ATOM 914 N TYR A 55 5.526 6.876 -2.021 1.00 0.00 N ATOM 915 CA TYR A 55 6.728 6.534 -1.273 1.00 0.00 C ATOM 916 C TYR A 55 7.043 5.036 -1.319 1.00 0.00 C ATOM 917 O TYR A 55 8.141 4.623 -0.945 1.00 0.00 O ATOM 918 CB TYR A 55 6.551 6.969 0.174 1.00 0.00 C ATOM 919 CG TYR A 55 6.447 8.469 0.347 1.00 0.00 C ATOM 920 CD1 TYR A 55 7.600 9.267 0.502 1.00 0.00 C ATOM 921 CD2 TYR A 55 5.188 9.106 0.358 1.00 0.00 C ATOM 922 CE1 TYR A 55 7.503 10.657 0.664 1.00 0.00 C ATOM 923 CE2 TYR A 55 5.080 10.495 0.517 1.00 0.00 C ATOM 924 CZ TYR A 55 6.240 11.267 0.670 1.00 0.00 C ATOM 925 OH TYR A 55 6.135 12.631 0.825 1.00 0.00 O ATOM 0 H TYR A 55 4.771 7.246 -1.443 1.00 0.00 H new ATOM 0 HA TYR A 55 7.566 7.055 -1.737 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.653 6.502 0.578 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.393 6.601 0.761 1.00 0.00 H new ATOM 0 HD1 TYR A 55 8.574 8.800 0.496 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.292 8.514 0.242 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.395 11.254 0.783 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.109 10.967 0.522 1.00 0.00 H new ATOM 0 HH TYR A 55 5.190 12.891 0.805 1.00 0.00 H new ATOM 935 N VAL A 56 6.092 4.220 -1.775 1.00 0.00 N ATOM 936 CA VAL A 56 6.309 2.776 -1.853 1.00 0.00 C ATOM 937 C VAL A 56 6.304 2.304 -3.303 1.00 0.00 C ATOM 938 O VAL A 56 5.513 2.771 -4.121 1.00 0.00 O ATOM 939 CB VAL A 56 5.242 1.985 -1.055 1.00 0.00 C ATOM 940 CG1 VAL A 56 3.850 2.256 -1.599 1.00 0.00 C ATOM 941 CG2 VAL A 56 5.543 0.492 -1.075 1.00 0.00 C ATOM 0 H VAL A 56 5.174 4.530 -2.093 1.00 0.00 H new ATOM 0 HA VAL A 56 7.285 2.581 -1.409 1.00 0.00 H new ATOM 0 HB VAL A 56 5.277 2.325 -0.020 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.118 1.690 -1.023 1.00 0.00 H new ATOM 0 HG12 VAL A 56 3.629 3.321 -1.520 1.00 0.00 H new ATOM 0 HG13 VAL A 56 3.803 1.952 -2.645 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.780 -0.041 -0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.545 0.135 -2.105 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.520 0.312 -0.626 1.00 0.00 H new ATOM 951 N GLU A 57 7.195 1.369 -3.606 1.00 0.00 N ATOM 952 CA GLU A 57 7.304 0.822 -4.951 1.00 0.00 C ATOM 953 C GLU A 57 7.393 -0.697 -4.901 1.00 0.00 C ATOM 954 O GLU A 57 7.667 -1.279 -3.851 1.00 0.00 O ATOM 955 CB GLU A 57 8.526 1.393 -5.672 1.00 0.00 C ATOM 956 CG GLU A 57 8.439 2.887 -5.935 1.00 0.00 C ATOM 957 CD GLU A 57 9.722 3.450 -6.513 1.00 0.00 C ATOM 958 OE1 GLU A 57 9.872 3.436 -7.753 1.00 0.00 O ATOM 959 OE2 GLU A 57 10.580 3.904 -5.727 1.00 0.00 O ATOM 0 H GLU A 57 7.854 0.973 -2.936 1.00 0.00 H new ATOM 0 HA GLU A 57 6.410 1.106 -5.505 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.416 1.189 -5.076 1.00 0.00 H new ATOM 0 HB3 GLU A 57 8.652 0.873 -6.622 1.00 0.00 H new ATOM 0 HG2 GLU A 57 7.617 3.084 -6.623 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.206 3.404 -5.004 1.00 0.00 H new ATOM 967 N ARG A 58 7.151 -1.331 -6.040 1.00 0.00 N ATOM 968 CA ARG A 58 7.192 -2.784 -6.131 1.00 0.00 C ATOM 969 C ARG A 58 8.625 -3.296 -6.253 1.00 0.00 C ATOM 970 O ARG A 58 9.427 -2.754 -7.013 1.00 0.00 O ATOM 971 CB ARG A 58 6.359 -3.252 -7.324 1.00 0.00 C ATOM 972 CG ARG A 58 6.298 -4.761 -7.468 1.00 0.00 C ATOM 973 CD ARG A 58 5.382 -5.177 -8.608 1.00 0.00 C ATOM 974 NE ARG A 58 5.307 -6.631 -8.744 1.00 0.00 N ATOM 975 CZ ARG A 58 5.999 -7.346 -9.634 1.00 0.00 C ATOM 976 NH1 ARG A 58 6.840 -6.758 -10.480 1.00 0.00 N ATOM 977 NH2 ARG A 58 5.850 -8.664 -9.674 1.00 0.00 N ATOM 0 H ARG A 58 6.924 -0.861 -6.916 1.00 0.00 H new ATOM 0 HA ARG A 58 6.771 -3.194 -5.213 1.00 0.00 H new ATOM 0 HB2 ARG A 58 5.345 -2.864 -7.223 1.00 0.00 H new ATOM 0 HB3 ARG A 58 6.775 -2.825 -8.237 1.00 0.00 H new ATOM 0 HG2 ARG A 58 7.300 -5.151 -7.645 1.00 0.00 H new ATOM 0 HG3 ARG A 58 5.944 -5.202 -6.536 1.00 0.00 H new ATOM 0 HD2 ARG A 58 4.383 -4.776 -8.436 1.00 0.00 H new ATOM 0 HD3 ARG A 58 5.743 -4.743 -9.541 1.00 0.00 H new ATOM 0 HE ARG A 58 4.682 -7.134 -8.115 1.00 0.00 H new ATOM 0 HH11 ARG A 58 6.964 -5.746 -10.455 1.00 0.00 H new ATOM 0 HH12 ARG A 58 7.361 -7.319 -11.154 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.210 -9.125 -9.027 1.00 0.00 H new ATOM 0 HH22 ARG A 58 6.376 -9.216 -10.352 1.00 0.00 H new ATOM 991 N LYS A 59 8.935 -4.347 -5.499 1.00 0.00 N ATOM 992 CA LYS A 59 10.267 -4.943 -5.519 1.00 0.00 C ATOM 993 C LYS A 59 10.207 -6.379 -6.029 1.00 0.00 C ATOM 994 O LYS A 59 11.284 -6.972 -6.255 1.00 0.00 O ATOM 995 CB LYS A 59 10.884 -4.915 -4.119 1.00 0.00 C ATOM 996 CG LYS A 59 11.270 -3.522 -3.650 1.00 0.00 C ATOM 997 CD LYS A 59 12.439 -2.969 -4.448 1.00 0.00 C ATOM 998 CE LYS A 59 12.784 -1.554 -4.014 1.00 0.00 C ATOM 999 NZ LYS A 59 13.889 -0.969 -4.827 1.00 0.00 N ATOM 0 H LYS A 59 8.280 -4.804 -4.865 1.00 0.00 H new ATOM 0 HA LYS A 59 10.891 -4.358 -6.194 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.175 -5.344 -3.411 1.00 0.00 H new ATOM 0 HB3 LYS A 59 11.769 -5.551 -4.109 1.00 0.00 H new ATOM 0 HG2 LYS A 59 10.414 -2.854 -3.747 1.00 0.00 H new ATOM 0 HG3 LYS A 59 11.532 -3.553 -2.592 1.00 0.00 H new ATOM 0 HD2 LYS A 59 13.308 -3.614 -4.318 1.00 0.00 H new ATOM 0 HD3 LYS A 59 12.193 -2.976 -5.510 1.00 0.00 H new ATOM 0 HE2 LYS A 59 11.899 -0.924 -4.100 1.00 0.00 H new ATOM 0 HE3 LYS A 59 13.072 -1.558 -2.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 14.090 -0.004 -4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 14.742 -1.555 -4.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 13.606 -0.940 -5.827 1.00 0.00 H new TER 1013 LYS A 59