USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 404 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 3 SER OG : rot 180:sc= -0.0158 USER MOD Set 1.2: A 4 HIS : no HD1:sc= 0 K(o=-0.016,f=1.1) USER MOD Single : A 1 VAL N :NH3+ -127:sc= -0.16 (180deg=-1.49) USER MOD Single : A 6 ASN : amide:sc= 0.476 X(o=0.48,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HE2:sc= 0.082 K(o=0.082,f=-0.84) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 173:sc=-0.00114 (180deg=-0.0691) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.0189 X(o=-0.019,f=-0.019) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -1.48! K(o=-1.5!,f=-0.025) USER MOD Single : A 46 TYR OH : rot 180:sc= 0.485 USER MOD Single : A 50 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.133) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.379 17.180 6.695 1.00 0.00 N ATOM 2 CA VAL A 1 6.578 16.813 7.885 1.00 0.00 C ATOM 3 C VAL A 1 5.158 16.582 7.498 1.00 0.00 C ATOM 4 O VAL A 1 4.638 17.258 6.612 1.00 0.00 O ATOM 5 CB VAL A 1 6.698 17.886 8.927 1.00 0.00 C ATOM 6 CG1 VAL A 1 5.843 17.598 10.172 1.00 0.00 C ATOM 7 CG2 VAL A 1 8.163 18.032 9.372 1.00 0.00 C ATOM 0 H1 VAL A 1 8.206 16.553 6.627 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.796 17.079 5.840 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.698 18.166 6.782 1.00 0.00 H new ATOM 0 HA VAL A 1 6.960 15.884 8.309 1.00 0.00 H new ATOM 0 HB VAL A 1 6.338 18.806 8.466 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.967 18.406 10.893 1.00 0.00 H new ATOM 0 HG12 VAL A 1 4.794 17.526 9.884 1.00 0.00 H new ATOM 0 HG13 VAL A 1 6.161 16.657 10.622 1.00 0.00 H new ATOM 0 HG21 VAL A 1 8.237 18.814 10.128 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.512 17.088 9.790 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.779 18.298 8.513 1.00 0.00 H new ATOM 19 N VAL A 2 4.466 15.601 8.103 1.00 0.00 N ATOM 20 CA VAL A 2 3.107 15.276 7.802 1.00 0.00 C ATOM 21 C VAL A 2 2.162 15.783 8.836 1.00 0.00 C ATOM 22 O VAL A 2 2.260 15.493 10.027 1.00 0.00 O ATOM 23 CB VAL A 2 2.944 13.809 7.529 1.00 0.00 C ATOM 24 CG1 VAL A 2 3.478 12.934 8.675 1.00 0.00 C ATOM 25 CG2 VAL A 2 1.486 13.456 7.190 1.00 0.00 C ATOM 0 H VAL A 2 4.869 15.011 8.831 1.00 0.00 H new ATOM 0 HA VAL A 2 2.842 15.797 6.882 1.00 0.00 H new ATOM 0 HB VAL A 2 3.554 13.588 6.653 1.00 0.00 H new ATOM 0 HG11 VAL A 2 3.336 11.882 8.426 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.540 13.132 8.820 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.937 13.166 9.593 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.406 12.386 6.998 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.843 13.724 8.028 1.00 0.00 H new ATOM 0 HG23 VAL A 2 1.175 14.008 6.303 1.00 0.00 H new ATOM 35 N SER A 3 1.174 16.601 8.428 1.00 0.00 N ATOM 36 CA SER A 3 0.082 16.996 9.262 1.00 0.00 C ATOM 37 C SER A 3 -1.094 16.100 9.073 1.00 0.00 C ATOM 38 O SER A 3 -1.607 15.518 10.028 1.00 0.00 O ATOM 39 CB SER A 3 -0.338 18.445 8.964 1.00 0.00 C ATOM 40 OG SER A 3 -0.589 18.651 7.581 1.00 0.00 O ATOM 0 H SER A 3 1.134 16.999 7.490 1.00 0.00 H new ATOM 0 HA SER A 3 0.423 16.922 10.295 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.234 18.688 9.535 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.446 19.126 9.296 1.00 0.00 H new ATOM 0 HG SER A 3 -0.855 19.582 7.432 1.00 0.00 H new ATOM 46 N HIS A 4 -1.537 15.909 7.819 1.00 0.00 N ATOM 47 CA HIS A 4 -2.711 15.172 7.465 1.00 0.00 C ATOM 48 C HIS A 4 -2.371 14.023 6.579 1.00 0.00 C ATOM 49 O HIS A 4 -1.622 14.165 5.614 1.00 0.00 O ATOM 50 CB HIS A 4 -3.699 16.070 6.703 1.00 0.00 C ATOM 51 CG HIS A 4 -4.148 17.265 7.492 1.00 0.00 C ATOM 52 ND1 HIS A 4 -5.182 17.203 8.389 1.00 0.00 N ATOM 53 CD2 HIS A 4 -3.696 18.547 7.507 1.00 0.00 C ATOM 54 CE1 HIS A 4 -5.351 18.393 8.935 1.00 0.00 C ATOM 55 NE2 HIS A 4 -4.463 19.222 8.419 1.00 0.00 N ATOM 0 H HIS A 4 -1.050 16.289 7.007 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.157 14.811 8.392 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.232 16.409 5.778 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.572 15.481 6.422 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.889 18.954 6.915 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.092 18.646 9.679 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -4.364 20.208 8.661 1.00 0.00 H new ATOM 64 N PHE A 5 -2.941 12.836 6.856 1.00 0.00 N ATOM 65 CA PHE A 5 -2.790 11.666 6.047 1.00 0.00 C ATOM 66 C PHE A 5 -4.030 11.488 5.238 1.00 0.00 C ATOM 67 O PHE A 5 -5.129 11.463 5.788 1.00 0.00 O ATOM 68 CB PHE A 5 -2.616 10.390 6.887 1.00 0.00 C ATOM 69 CG PHE A 5 -1.276 10.337 7.538 1.00 0.00 C ATOM 70 CD1 PHE A 5 -1.067 10.921 8.766 1.00 0.00 C ATOM 71 CD2 PHE A 5 -0.247 9.648 6.943 1.00 0.00 C ATOM 72 CE1 PHE A 5 0.149 10.810 9.397 1.00 0.00 C ATOM 73 CE2 PHE A 5 0.971 9.526 7.568 1.00 0.00 C ATOM 74 CZ PHE A 5 1.167 10.104 8.800 1.00 0.00 C ATOM 0 H PHE A 5 -3.530 12.686 7.675 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.901 11.808 5.433 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.393 10.348 7.650 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.746 9.515 6.251 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.866 11.472 9.239 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.397 9.197 5.973 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.305 11.276 10.359 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.771 8.978 7.093 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.120 10.004 9.299 1.00 0.00 H new ATOM 84 N ASN A 6 -3.917 11.361 3.904 1.00 0.00 N ATOM 85 CA ASN A 6 -5.043 11.098 3.063 1.00 0.00 C ATOM 86 C ASN A 6 -4.690 10.159 1.962 1.00 0.00 C ATOM 87 O ASN A 6 -3.520 9.934 1.654 1.00 0.00 O ATOM 88 CB ASN A 6 -5.677 12.386 2.510 1.00 0.00 C ATOM 89 CG ASN A 6 -4.695 13.269 1.754 1.00 0.00 C ATOM 90 OD1 ASN A 6 -4.076 14.165 2.327 1.00 0.00 O ATOM 91 ND2 ASN A 6 -4.552 13.045 0.420 1.00 0.00 N ATOM 0 H ASN A 6 -3.033 11.442 3.402 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.795 10.618 3.690 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.500 12.121 1.847 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.104 12.955 3.336 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.920 13.627 -0.130 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.077 12.295 -0.030 1.00 0.00 H new ATOM 98 N ASP A 7 -5.718 9.608 1.293 1.00 0.00 N ATOM 99 CA ASP A 7 -5.578 8.710 0.190 1.00 0.00 C ATOM 100 C ASP A 7 -5.261 9.430 -1.076 1.00 0.00 C ATOM 101 O ASP A 7 -5.403 10.649 -1.157 1.00 0.00 O ATOM 102 CB ASP A 7 -6.837 7.835 0.064 1.00 0.00 C ATOM 103 CG ASP A 7 -8.091 8.647 -0.233 1.00 0.00 C ATOM 104 OD1 ASP A 7 -8.436 9.570 0.550 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.739 8.381 -1.281 1.00 0.00 O ATOM 0 H ASP A 7 -6.691 9.797 1.532 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.728 8.055 0.383 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.687 7.103 -0.729 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.981 7.278 0.990 1.00 0.00 H new ATOM 110 N CYS A 8 -4.802 8.693 -2.103 1.00 0.00 N ATOM 111 CA CYS A 8 -4.315 9.199 -3.349 1.00 0.00 C ATOM 112 C CYS A 8 -5.390 9.619 -4.292 1.00 0.00 C ATOM 113 O CYS A 8 -6.166 8.750 -4.683 1.00 0.00 O ATOM 114 CB CYS A 8 -3.360 8.175 -3.984 1.00 0.00 C ATOM 115 SG CYS A 8 -4.013 6.541 -4.432 1.00 0.00 S ATOM 0 H CYS A 8 -4.769 7.674 -2.059 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.767 10.116 -3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.945 8.624 -4.886 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.531 8.022 -3.293 1.00 0.00 H new ATOM 120 N PRO A 9 -5.570 10.839 -4.703 1.00 0.00 N ATOM 121 CA PRO A 9 -6.647 11.167 -5.590 1.00 0.00 C ATOM 122 C PRO A 9 -6.223 11.373 -7.004 1.00 0.00 C ATOM 123 O PRO A 9 -6.670 10.631 -7.877 1.00 0.00 O ATOM 124 CB PRO A 9 -7.222 12.441 -4.974 1.00 0.00 C ATOM 125 CG PRO A 9 -6.054 13.139 -4.259 1.00 0.00 C ATOM 126 CD PRO A 9 -5.010 12.026 -4.074 1.00 0.00 C ATOM 0 HA PRO A 9 -7.368 10.354 -5.670 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.649 13.086 -5.742 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.023 12.207 -4.273 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.658 13.963 -4.853 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.365 13.557 -3.302 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.061 12.301 -4.535 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.811 11.850 -3.017 1.00 0.00 H new ATOM 134 N LEU A 10 -5.401 12.394 -7.305 1.00 0.00 N ATOM 135 CA LEU A 10 -4.877 12.682 -8.604 1.00 0.00 C ATOM 136 C LEU A 10 -3.824 11.738 -9.075 1.00 0.00 C ATOM 137 O LEU A 10 -3.878 11.213 -10.186 1.00 0.00 O ATOM 138 CB LEU A 10 -4.474 14.156 -8.773 1.00 0.00 C ATOM 139 CG LEU A 10 -3.202 14.686 -8.089 1.00 0.00 C ATOM 140 CD1 LEU A 10 -2.951 16.138 -8.533 1.00 0.00 C ATOM 141 CD2 LEU A 10 -3.245 14.640 -6.551 1.00 0.00 C ATOM 0 H LEU A 10 -5.084 13.058 -6.599 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.717 12.509 -9.277 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.370 14.344 -9.842 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.308 14.763 -8.422 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.395 14.022 -8.399 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.050 16.516 -8.050 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.823 16.171 -9.615 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.802 16.757 -8.249 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.310 15.031 -6.149 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.076 15.246 -6.192 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.379 13.610 -6.221 1.00 0.00 H new ATOM 153 N SER A 11 -2.807 11.494 -8.230 1.00 0.00 N ATOM 154 CA SER A 11 -1.660 10.701 -8.546 1.00 0.00 C ATOM 155 C SER A 11 -1.950 9.250 -8.364 1.00 0.00 C ATOM 156 O SER A 11 -2.164 8.768 -7.253 1.00 0.00 O ATOM 157 CB SER A 11 -0.439 11.094 -7.698 1.00 0.00 C ATOM 158 OG SER A 11 0.738 10.388 -8.065 1.00 0.00 O ATOM 0 H SER A 11 -2.783 11.868 -7.281 1.00 0.00 H new ATOM 0 HA SER A 11 -1.423 10.892 -9.593 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.261 12.165 -7.800 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.657 10.906 -6.647 1.00 0.00 H new ATOM 0 HG SER A 11 1.483 10.676 -7.497 1.00 0.00 H new ATOM 164 N HIS A 12 -1.952 8.484 -9.469 1.00 0.00 N ATOM 165 CA HIS A 12 -2.143 7.066 -9.457 1.00 0.00 C ATOM 166 C HIS A 12 -0.846 6.333 -9.429 1.00 0.00 C ATOM 167 O HIS A 12 0.027 6.524 -10.275 1.00 0.00 O ATOM 168 CB HIS A 12 -2.928 6.602 -10.695 1.00 0.00 C ATOM 169 CG HIS A 12 -4.403 6.794 -10.496 1.00 0.00 C ATOM 170 ND1 HIS A 12 -5.157 5.825 -9.888 1.00 0.00 N ATOM 171 CD2 HIS A 12 -5.226 7.852 -10.725 1.00 0.00 C ATOM 172 CE1 HIS A 12 -6.396 6.264 -9.766 1.00 0.00 C ATOM 173 NE2 HIS A 12 -6.462 7.486 -10.262 1.00 0.00 N ATOM 0 H HIS A 12 -1.816 8.865 -10.405 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.706 6.841 -8.551 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.599 7.162 -11.570 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.717 5.551 -10.891 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.958 8.794 -11.181 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.219 5.715 -9.333 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.301 8.066 -10.295 1.00 0.00 H new ATOM 182 N ASP A 13 -0.708 5.416 -8.454 1.00 0.00 N ATOM 183 CA ASP A 13 0.363 4.473 -8.364 1.00 0.00 C ATOM 184 C ASP A 13 0.210 3.360 -9.341 1.00 0.00 C ATOM 185 O ASP A 13 -0.855 3.115 -9.907 1.00 0.00 O ATOM 186 CB ASP A 13 0.466 3.932 -6.928 1.00 0.00 C ATOM 187 CG ASP A 13 1.284 4.916 -6.102 1.00 0.00 C ATOM 188 OD1 ASP A 13 2.537 4.869 -6.224 1.00 0.00 O ATOM 189 OD2 ASP A 13 0.685 5.751 -5.373 1.00 0.00 O ATOM 0 H ASP A 13 -1.378 5.329 -7.690 1.00 0.00 H new ATOM 0 HA ASP A 13 1.288 4.991 -8.617 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.527 3.809 -6.497 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.939 2.950 -6.926 1.00 0.00 H new ATOM 194 N GLY A 14 1.331 2.668 -9.616 1.00 0.00 N ATOM 195 CA GLY A 14 1.426 1.603 -10.567 1.00 0.00 C ATOM 196 C GLY A 14 1.966 0.349 -9.971 1.00 0.00 C ATOM 197 O GLY A 14 1.661 -0.746 -10.441 1.00 0.00 O ATOM 0 H GLY A 14 2.217 2.862 -9.150 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.439 1.406 -10.986 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.067 1.914 -11.392 1.00 0.00 H new ATOM 201 N TYR A 15 2.787 0.462 -8.911 1.00 0.00 N ATOM 202 CA TYR A 15 3.293 -0.639 -8.153 1.00 0.00 C ATOM 203 C TYR A 15 2.393 -1.000 -7.022 1.00 0.00 C ATOM 204 O TYR A 15 2.388 -2.144 -6.570 1.00 0.00 O ATOM 205 CB TYR A 15 4.701 -0.327 -7.620 1.00 0.00 C ATOM 206 CG TYR A 15 5.709 -1.219 -8.261 1.00 0.00 C ATOM 207 CD1 TYR A 15 5.816 -2.528 -7.855 1.00 0.00 C ATOM 208 CD2 TYR A 15 6.522 -0.763 -9.272 1.00 0.00 C ATOM 209 CE1 TYR A 15 6.724 -3.371 -8.449 1.00 0.00 C ATOM 210 CE2 TYR A 15 7.432 -1.600 -9.872 1.00 0.00 C ATOM 211 CZ TYR A 15 7.536 -2.906 -9.456 1.00 0.00 C ATOM 212 OH TYR A 15 8.444 -3.793 -10.073 1.00 0.00 O ATOM 0 H TYR A 15 3.113 1.365 -8.567 1.00 0.00 H new ATOM 0 HA TYR A 15 3.343 -1.495 -8.827 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.949 0.715 -7.819 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.725 -0.459 -6.538 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.181 -2.897 -7.063 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.445 0.264 -9.598 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.800 -4.398 -8.125 1.00 0.00 H new ATOM 0 HE2 TYR A 15 8.063 -1.233 -10.668 1.00 0.00 H new ATOM 0 HH TYR A 15 8.947 -3.317 -10.766 1.00 0.00 H new ATOM 222 N CYS A 16 1.572 -0.062 -6.514 1.00 0.00 N ATOM 223 CA CYS A 16 0.684 -0.345 -5.430 1.00 0.00 C ATOM 224 C CYS A 16 -0.618 -0.861 -5.941 1.00 0.00 C ATOM 225 O CYS A 16 -1.469 -0.123 -6.435 1.00 0.00 O ATOM 226 CB CYS A 16 0.421 0.869 -4.522 1.00 0.00 C ATOM 227 SG CYS A 16 1.961 1.589 -3.885 1.00 0.00 S ATOM 0 H CYS A 16 1.524 0.897 -6.857 1.00 0.00 H new ATOM 0 HA CYS A 16 1.184 -1.102 -4.826 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.130 1.626 -5.080 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.210 0.567 -3.687 1.00 0.00 H new ATOM 232 N LEU A 17 -0.797 -2.188 -5.817 1.00 0.00 N ATOM 233 CA LEU A 17 -1.874 -2.950 -6.370 1.00 0.00 C ATOM 234 C LEU A 17 -2.093 -4.138 -5.499 1.00 0.00 C ATOM 235 O LEU A 17 -1.365 -4.327 -4.526 1.00 0.00 O ATOM 236 CB LEU A 17 -1.668 -3.287 -7.856 1.00 0.00 C ATOM 237 CG LEU A 17 -0.372 -4.017 -8.250 1.00 0.00 C ATOM 238 CD1 LEU A 17 -0.409 -5.526 -7.956 1.00 0.00 C ATOM 239 CD2 LEU A 17 -0.090 -3.810 -9.747 1.00 0.00 C ATOM 0 H LEU A 17 -0.142 -2.769 -5.293 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.786 -2.353 -6.376 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.510 -3.899 -8.181 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.714 -2.356 -8.421 1.00 0.00 H new ATOM 0 HG LEU A 17 0.421 -3.585 -7.639 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.535 -5.979 -8.258 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.563 -5.685 -6.889 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.226 -5.985 -8.513 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.829 -4.329 -10.019 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.919 -4.208 -10.332 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.020 -2.745 -9.953 1.00 0.00 H new ATOM 251 N HIS A 18 -3.149 -4.931 -5.756 1.00 0.00 N ATOM 252 CA HIS A 18 -3.565 -6.049 -4.968 1.00 0.00 C ATOM 253 C HIS A 18 -4.297 -5.594 -3.753 1.00 0.00 C ATOM 254 O HIS A 18 -4.054 -6.066 -2.643 1.00 0.00 O ATOM 255 CB HIS A 18 -2.439 -7.047 -4.648 1.00 0.00 C ATOM 256 CG HIS A 18 -2.815 -8.463 -4.326 1.00 0.00 C ATOM 257 ND1 HIS A 18 -3.436 -8.852 -3.168 1.00 0.00 N ATOM 258 CD2 HIS A 18 -2.537 -9.603 -5.013 1.00 0.00 C ATOM 259 CE1 HIS A 18 -3.528 -10.168 -3.143 1.00 0.00 C ATOM 260 NE2 HIS A 18 -2.997 -10.647 -4.252 1.00 0.00 N ATOM 0 H HIS A 18 -3.750 -4.781 -6.566 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.258 -6.621 -5.584 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.761 -7.069 -5.501 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.875 -6.652 -3.803 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -3.774 -8.223 -2.440 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.048 -9.673 -5.973 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.965 -10.755 -2.348 1.00 0.00 H new ATOM 269 N ASP A 19 -5.232 -4.644 -3.932 1.00 0.00 N ATOM 270 CA ASP A 19 -6.013 -4.010 -2.915 1.00 0.00 C ATOM 271 C ASP A 19 -5.204 -3.360 -1.846 1.00 0.00 C ATOM 272 O ASP A 19 -5.300 -3.691 -0.665 1.00 0.00 O ATOM 273 CB ASP A 19 -7.074 -4.958 -2.329 1.00 0.00 C ATOM 274 CG ASP A 19 -8.039 -5.415 -3.413 1.00 0.00 C ATOM 275 OD1 ASP A 19 -8.898 -4.588 -3.823 1.00 0.00 O ATOM 276 OD2 ASP A 19 -7.970 -6.594 -3.850 1.00 0.00 O ATOM 0 H ASP A 19 -5.459 -4.292 -4.862 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.534 -3.197 -3.420 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.588 -5.823 -1.879 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.623 -4.452 -1.535 1.00 0.00 H new ATOM 281 N GLY A 20 -4.368 -2.383 -2.239 1.00 0.00 N ATOM 282 CA GLY A 20 -3.443 -1.725 -1.370 1.00 0.00 C ATOM 283 C GLY A 20 -3.917 -0.367 -0.982 1.00 0.00 C ATOM 284 O GLY A 20 -4.481 0.367 -1.792 1.00 0.00 O ATOM 0 H GLY A 20 -4.335 -2.038 -3.198 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.295 -2.328 -0.474 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.475 -1.644 -1.864 1.00 0.00 H new ATOM 288 N VAL A 21 -3.684 0.020 0.286 1.00 0.00 N ATOM 289 CA VAL A 21 -4.065 1.290 0.818 1.00 0.00 C ATOM 290 C VAL A 21 -3.045 2.311 0.450 1.00 0.00 C ATOM 291 O VAL A 21 -1.913 2.267 0.930 1.00 0.00 O ATOM 292 CB VAL A 21 -4.241 1.261 2.307 1.00 0.00 C ATOM 293 CG1 VAL A 21 -4.792 2.606 2.811 1.00 0.00 C ATOM 294 CG2 VAL A 21 -5.205 0.127 2.693 1.00 0.00 C ATOM 0 H VAL A 21 -3.212 -0.576 0.966 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.032 1.548 0.385 1.00 0.00 H new ATOM 0 HB VAL A 21 -3.270 1.086 2.771 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.913 2.567 3.894 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.096 3.404 2.553 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.758 2.801 2.344 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.331 0.109 3.776 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.172 0.294 2.218 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.797 -0.827 2.359 1.00 0.00 H new ATOM 304 N CYS A 22 -3.396 3.267 -0.429 1.00 0.00 N ATOM 305 CA CYS A 22 -2.506 4.288 -0.888 1.00 0.00 C ATOM 306 C CYS A 22 -2.572 5.498 -0.020 1.00 0.00 C ATOM 307 O CYS A 22 -3.655 5.990 0.295 1.00 0.00 O ATOM 308 CB CYS A 22 -2.751 4.689 -2.352 1.00 0.00 C ATOM 309 SG CYS A 22 -4.331 5.506 -2.717 1.00 0.00 S ATOM 0 H CYS A 22 -4.330 3.331 -0.834 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.508 3.855 -0.829 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.944 5.353 -2.663 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.681 3.792 -2.967 1.00 0.00 H new ATOM 314 N MET A 23 -1.410 6.038 0.390 1.00 0.00 N ATOM 315 CA MET A 23 -1.304 7.335 0.980 1.00 0.00 C ATOM 316 C MET A 23 -0.393 8.143 0.120 1.00 0.00 C ATOM 317 O MET A 23 0.655 7.663 -0.307 1.00 0.00 O ATOM 318 CB MET A 23 -0.728 7.292 2.405 1.00 0.00 C ATOM 319 CG MET A 23 -1.610 6.560 3.419 1.00 0.00 C ATOM 320 SD MET A 23 -3.145 7.435 3.844 1.00 0.00 S ATOM 321 CE MET A 23 -3.770 6.090 4.892 1.00 0.00 C ATOM 0 H MET A 23 -0.515 5.555 0.308 1.00 0.00 H new ATOM 0 HA MET A 23 -2.303 7.766 1.049 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.249 6.809 2.375 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.568 8.313 2.751 1.00 0.00 H new ATOM 0 HG2 MET A 23 -1.864 5.578 3.020 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.035 6.395 4.330 1.00 0.00 H new ATOM 0 HE1 MET A 23 -4.741 6.369 5.302 1.00 0.00 H new ATOM 0 HE2 MET A 23 -3.875 5.183 4.296 1.00 0.00 H new ATOM 0 HE3 MET A 23 -3.070 5.909 5.708 1.00 0.00 H new ATOM 331 N TYR A 24 -0.756 9.406 -0.165 1.00 0.00 N ATOM 332 CA TYR A 24 0.069 10.342 -0.865 1.00 0.00 C ATOM 333 C TYR A 24 0.037 11.605 -0.076 1.00 0.00 C ATOM 334 O TYR A 24 -1.026 12.177 0.157 1.00 0.00 O ATOM 335 CB TYR A 24 -0.435 10.563 -2.301 1.00 0.00 C ATOM 336 CG TYR A 24 0.258 11.638 -3.065 1.00 0.00 C ATOM 337 CD1 TYR A 24 1.625 11.793 -3.061 1.00 0.00 C ATOM 338 CD2 TYR A 24 -0.521 12.504 -3.794 1.00 0.00 C ATOM 339 CE1 TYR A 24 2.206 12.823 -3.760 1.00 0.00 C ATOM 340 CE2 TYR A 24 0.062 13.525 -4.508 1.00 0.00 C ATOM 341 CZ TYR A 24 1.427 13.687 -4.494 1.00 0.00 C ATOM 342 OH TYR A 24 2.022 14.738 -5.223 1.00 0.00 O ATOM 0 H TYR A 24 -1.662 9.791 0.103 1.00 0.00 H new ATOM 0 HA TYR A 24 1.089 9.970 -0.959 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.334 9.627 -2.851 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.499 10.797 -2.262 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.243 11.103 -2.507 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.594 12.383 -3.806 1.00 0.00 H new ATOM 0 HE1 TYR A 24 3.278 12.955 -3.733 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.555 14.201 -5.081 1.00 0.00 H new ATOM 0 HH TYR A 24 1.326 15.251 -5.685 1.00 0.00 H new ATOM 352 N ILE A 25 1.206 12.084 0.386 1.00 0.00 N ATOM 353 CA ILE A 25 1.308 13.246 1.213 1.00 0.00 C ATOM 354 C ILE A 25 2.087 14.272 0.464 1.00 0.00 C ATOM 355 O ILE A 25 3.308 14.184 0.349 1.00 0.00 O ATOM 356 CB ILE A 25 1.951 12.923 2.531 1.00 0.00 C ATOM 357 CG1 ILE A 25 1.200 11.828 3.305 1.00 0.00 C ATOM 358 CG2 ILE A 25 1.976 14.206 3.379 1.00 0.00 C ATOM 359 CD1 ILE A 25 1.751 10.418 3.094 1.00 0.00 C ATOM 0 H ILE A 25 2.106 11.651 0.178 1.00 0.00 H new ATOM 0 HA ILE A 25 0.314 13.629 1.443 1.00 0.00 H new ATOM 0 HB ILE A 25 2.955 12.548 2.333 1.00 0.00 H new ATOM 0 HG12 ILE A 25 1.234 12.063 4.369 1.00 0.00 H new ATOM 0 HG13 ILE A 25 0.151 11.844 3.008 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.439 13.996 4.343 1.00 0.00 H new ATOM 0 HG22 ILE A 25 2.550 14.974 2.860 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.957 14.559 3.536 1.00 0.00 H new ATOM 0 HD11 ILE A 25 1.164 9.707 3.676 1.00 0.00 H new ATOM 0 HD12 ILE A 25 1.692 10.159 2.037 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.791 10.381 3.419 1.00 0.00 H new ATOM 371 N GLU A 26 1.424 15.314 -0.068 1.00 0.00 N ATOM 372 CA GLU A 26 2.033 16.363 -0.826 1.00 0.00 C ATOM 373 C GLU A 26 3.044 17.165 -0.083 1.00 0.00 C ATOM 374 O GLU A 26 4.005 17.677 -0.656 1.00 0.00 O ATOM 375 CB GLU A 26 0.977 17.334 -1.380 1.00 0.00 C ATOM 376 CG GLU A 26 0.057 16.734 -2.446 1.00 0.00 C ATOM 377 CD GLU A 26 -0.886 17.768 -3.043 1.00 0.00 C ATOM 378 OE1 GLU A 26 -1.000 18.898 -2.497 1.00 0.00 O ATOM 379 OE2 GLU A 26 -1.518 17.459 -4.089 1.00 0.00 O ATOM 0 H GLU A 26 0.416 15.431 0.035 1.00 0.00 H new ATOM 0 HA GLU A 26 2.553 15.839 -1.628 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.366 17.696 -0.553 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.485 18.200 -1.803 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.662 16.296 -3.240 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.526 15.925 -2.006 1.00 0.00 H new ATOM 386 N ALA A 27 2.913 17.285 1.250 1.00 0.00 N ATOM 387 CA ALA A 27 3.892 17.872 2.112 1.00 0.00 C ATOM 388 C ALA A 27 5.227 17.211 2.087 1.00 0.00 C ATOM 389 O ALA A 27 6.261 17.847 2.283 1.00 0.00 O ATOM 390 CB ALA A 27 3.375 17.875 3.560 1.00 0.00 C ATOM 0 H ALA A 27 2.086 16.958 1.750 1.00 0.00 H new ATOM 0 HA ALA A 27 4.040 18.882 1.730 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.124 18.323 4.213 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.453 18.453 3.616 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.181 16.851 3.879 1.00 0.00 H new ATOM 396 N LEU A 28 5.258 15.889 1.836 1.00 0.00 N ATOM 397 CA LEU A 28 6.455 15.112 1.737 1.00 0.00 C ATOM 398 C LEU A 28 6.905 14.965 0.325 1.00 0.00 C ATOM 399 O LEU A 28 8.099 14.819 0.068 1.00 0.00 O ATOM 400 CB LEU A 28 6.250 13.704 2.321 1.00 0.00 C ATOM 401 CG LEU A 28 5.674 13.651 3.746 1.00 0.00 C ATOM 402 CD1 LEU A 28 5.601 12.197 4.241 1.00 0.00 C ATOM 403 CD2 LEU A 28 6.450 14.513 4.756 1.00 0.00 C ATOM 0 H LEU A 28 4.411 15.338 1.696 1.00 0.00 H new ATOM 0 HA LEU A 28 7.215 15.648 2.305 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.585 13.149 1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.209 13.186 2.317 1.00 0.00 H new ATOM 0 HG LEU A 28 4.671 14.074 3.683 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.191 12.177 5.251 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.959 11.618 3.577 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.601 11.764 4.246 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.987 14.427 5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.483 14.169 4.810 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.431 15.555 4.436 1.00 0.00 H new ATOM 415 N ASP A 29 5.942 14.942 -0.615 1.00 0.00 N ATOM 416 CA ASP A 29 6.047 14.697 -2.020 1.00 0.00 C ATOM 417 C ASP A 29 6.145 13.241 -2.322 1.00 0.00 C ATOM 418 O ASP A 29 6.374 12.811 -3.452 1.00 0.00 O ATOM 419 CB ASP A 29 7.119 15.582 -2.675 1.00 0.00 C ATOM 420 CG ASP A 29 7.075 15.645 -4.194 1.00 0.00 C ATOM 421 OD1 ASP A 29 5.972 15.838 -4.772 1.00 0.00 O ATOM 422 OD2 ASP A 29 8.165 15.572 -4.823 1.00 0.00 O ATOM 0 H ASP A 29 4.972 15.117 -0.352 1.00 0.00 H new ATOM 0 HA ASP A 29 5.117 15.007 -2.497 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.019 16.594 -2.283 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.101 15.218 -2.372 1.00 0.00 H new ATOM 427 N LYS A 30 5.924 12.394 -1.301 1.00 0.00 N ATOM 428 CA LYS A 30 6.089 10.974 -1.338 1.00 0.00 C ATOM 429 C LYS A 30 4.855 10.251 -0.921 1.00 0.00 C ATOM 430 O LYS A 30 3.868 10.812 -0.446 1.00 0.00 O ATOM 431 CB LYS A 30 7.251 10.539 -0.430 1.00 0.00 C ATOM 432 CG LYS A 30 8.570 11.261 -0.714 1.00 0.00 C ATOM 433 CD LYS A 30 9.074 11.055 -2.143 1.00 0.00 C ATOM 434 CE LYS A 30 10.315 11.861 -2.532 1.00 0.00 C ATOM 435 NZ LYS A 30 11.407 11.624 -1.562 1.00 0.00 N ATOM 0 H LYS A 30 5.609 12.724 -0.389 1.00 0.00 H new ATOM 0 HA LYS A 30 6.306 10.714 -2.374 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.971 10.712 0.609 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.405 9.466 -0.544 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.439 12.328 -0.532 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.328 10.909 -0.014 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.293 9.996 -2.282 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.269 11.308 -2.833 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.641 11.579 -3.533 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.072 12.923 -2.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.278 12.081 -1.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.143 12.023 -0.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.569 10.601 -1.464 1.00 0.00 H new ATOM 449 N TYR A 31 4.897 8.923 -1.125 1.00 0.00 N ATOM 450 CA TYR A 31 3.798 8.022 -0.964 1.00 0.00 C ATOM 451 C TYR A 31 4.097 7.088 0.158 1.00 0.00 C ATOM 452 O TYR A 31 5.233 6.985 0.619 1.00 0.00 O ATOM 453 CB TYR A 31 3.564 7.153 -2.211 1.00 0.00 C ATOM 454 CG TYR A 31 3.889 7.881 -3.470 1.00 0.00 C ATOM 455 CD1 TYR A 31 2.956 8.669 -4.102 1.00 0.00 C ATOM 456 CD2 TYR A 31 5.159 7.791 -3.989 1.00 0.00 C ATOM 457 CE1 TYR A 31 3.289 9.365 -5.240 1.00 0.00 C ATOM 458 CE2 TYR A 31 5.503 8.489 -5.123 1.00 0.00 C ATOM 459 CZ TYR A 31 4.564 9.275 -5.748 1.00 0.00 C ATOM 460 OH TYR A 31 4.914 9.958 -6.932 1.00 0.00 O ATOM 0 H TYR A 31 5.751 8.449 -1.420 1.00 0.00 H new ATOM 0 HA TYR A 31 2.913 8.631 -0.779 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.175 6.253 -2.145 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.523 6.830 -2.238 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.955 8.742 -3.702 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.893 7.166 -3.502 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.552 9.981 -5.734 1.00 0.00 H new ATOM 0 HE2 TYR A 31 6.505 8.420 -5.520 1.00 0.00 H new ATOM 0 HH TYR A 31 5.855 9.783 -7.145 1.00 0.00 H new ATOM 470 N ALA A 32 3.088 6.316 0.599 1.00 0.00 N ATOM 471 CA ALA A 32 3.337 5.097 1.303 1.00 0.00 C ATOM 472 C ALA A 32 2.184 4.182 1.071 1.00 0.00 C ATOM 473 O ALA A 32 1.027 4.595 1.146 1.00 0.00 O ATOM 474 CB ALA A 32 3.538 5.319 2.811 1.00 0.00 C ATOM 0 H ALA A 32 2.101 6.536 0.468 1.00 0.00 H new ATOM 0 HA ALA A 32 4.263 4.663 0.926 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.724 4.362 3.298 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.391 5.979 2.971 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.642 5.774 3.234 1.00 0.00 H new ATOM 480 N CYS A 33 2.442 2.899 0.764 1.00 0.00 N ATOM 481 CA CYS A 33 1.410 1.942 0.509 1.00 0.00 C ATOM 482 C CYS A 33 1.431 0.864 1.537 1.00 0.00 C ATOM 483 O CYS A 33 2.490 0.488 2.038 1.00 0.00 O ATOM 484 CB CYS A 33 1.524 1.344 -0.903 1.00 0.00 C ATOM 485 SG CYS A 33 1.411 2.598 -2.212 1.00 0.00 S ATOM 0 H CYS A 33 3.385 2.518 0.691 1.00 0.00 H new ATOM 0 HA CYS A 33 0.455 2.465 0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.473 0.816 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.734 0.606 -1.045 1.00 0.00 H new ATOM 490 N ASN A 34 0.253 0.349 1.929 1.00 0.00 N ATOM 491 CA ASN A 34 0.110 -0.712 2.877 1.00 0.00 C ATOM 492 C ASN A 34 -0.582 -1.862 2.228 1.00 0.00 C ATOM 493 O ASN A 34 -1.346 -1.691 1.280 1.00 0.00 O ATOM 494 CB ASN A 34 -0.626 -0.199 4.126 1.00 0.00 C ATOM 495 CG ASN A 34 -0.783 -1.207 5.255 1.00 0.00 C ATOM 496 OD1 ASN A 34 -1.895 -1.532 5.669 1.00 0.00 O ATOM 497 ND2 ASN A 34 0.352 -1.740 5.784 1.00 0.00 N ATOM 0 H ASN A 34 -0.640 0.687 1.569 1.00 0.00 H new ATOM 0 HA ASN A 34 1.087 -1.065 3.209 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -0.091 0.670 4.510 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -1.617 0.143 3.827 1.00 0.00 H new ATOM 0 HD21 ASN A 34 0.291 -2.423 6.539 1.00 0.00 H new ATOM 0 HD22 ASN A 34 1.264 -1.456 5.426 1.00 0.00 H new ATOM 504 N CYS A 35 -0.317 -3.089 2.711 1.00 0.00 N ATOM 505 CA CYS A 35 -0.895 -4.303 2.220 1.00 0.00 C ATOM 506 C CYS A 35 -1.413 -5.108 3.361 1.00 0.00 C ATOM 507 O CYS A 35 -1.181 -4.797 4.529 1.00 0.00 O ATOM 508 CB CYS A 35 0.140 -5.176 1.489 1.00 0.00 C ATOM 509 SG CYS A 35 0.845 -4.341 0.039 1.00 0.00 S ATOM 0 H CYS A 35 0.333 -3.243 3.482 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.689 -4.020 1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.942 -5.440 2.179 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.331 -6.108 1.176 1.00 0.00 H new ATOM 514 N VAL A 36 -2.103 -6.223 3.057 1.00 0.00 N ATOM 515 CA VAL A 36 -2.487 -7.218 4.008 1.00 0.00 C ATOM 516 C VAL A 36 -1.300 -8.047 4.361 1.00 0.00 C ATOM 517 O VAL A 36 -0.329 -8.143 3.612 1.00 0.00 O ATOM 518 CB VAL A 36 -3.605 -8.069 3.481 1.00 0.00 C ATOM 519 CG1 VAL A 36 -4.225 -8.970 4.563 1.00 0.00 C ATOM 520 CG2 VAL A 36 -4.713 -7.173 2.901 1.00 0.00 C ATOM 0 H VAL A 36 -2.406 -6.439 2.107 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.856 -6.725 4.907 1.00 0.00 H new ATOM 0 HB VAL A 36 -3.175 -8.710 2.711 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -5.028 -9.563 4.126 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.460 -9.635 4.965 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.626 -8.351 5.366 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -5.522 -7.796 2.520 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -5.097 -6.517 3.682 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -4.306 -6.570 2.089 1.00 0.00 H new ATOM 530 N VAL A 37 -1.298 -8.672 5.552 1.00 0.00 N ATOM 531 CA VAL A 37 -0.198 -9.422 6.075 1.00 0.00 C ATOM 532 C VAL A 37 -0.023 -10.739 5.401 1.00 0.00 C ATOM 533 O VAL A 37 -0.972 -11.482 5.155 1.00 0.00 O ATOM 534 CB VAL A 37 -0.285 -9.544 7.567 1.00 0.00 C ATOM 535 CG1 VAL A 37 -1.491 -10.386 8.018 1.00 0.00 C ATOM 536 CG2 VAL A 37 1.022 -10.100 8.160 1.00 0.00 C ATOM 0 H VAL A 37 -2.102 -8.653 6.180 1.00 0.00 H new ATOM 0 HA VAL A 37 0.708 -8.859 5.849 1.00 0.00 H new ATOM 0 HB VAL A 37 -0.435 -8.536 7.953 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.508 -10.443 9.106 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -2.412 -9.922 7.665 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.409 -11.391 7.603 1.00 0.00 H new ATOM 0 HG21 VAL A 37 0.927 -10.176 9.243 1.00 0.00 H new ATOM 0 HG22 VAL A 37 1.220 -11.087 7.743 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.847 -9.431 7.915 1.00 0.00 H new ATOM 546 N GLY A 38 1.222 -11.080 5.025 1.00 0.00 N ATOM 547 CA GLY A 38 1.539 -12.326 4.401 1.00 0.00 C ATOM 548 C GLY A 38 1.341 -12.344 2.925 1.00 0.00 C ATOM 549 O GLY A 38 1.229 -13.410 2.320 1.00 0.00 O ATOM 0 H GLY A 38 2.030 -10.472 5.159 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.578 -12.573 4.619 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.925 -13.108 4.847 1.00 0.00 H new ATOM 553 N TYR A 39 1.313 -11.157 2.292 1.00 0.00 N ATOM 554 CA TYR A 39 1.215 -10.984 0.876 1.00 0.00 C ATOM 555 C TYR A 39 2.360 -10.118 0.479 1.00 0.00 C ATOM 556 O TYR A 39 2.395 -8.927 0.787 1.00 0.00 O ATOM 557 CB TYR A 39 -0.116 -10.347 0.439 1.00 0.00 C ATOM 558 CG TYR A 39 -1.224 -11.276 0.794 1.00 0.00 C ATOM 559 CD1 TYR A 39 -1.548 -12.324 -0.034 1.00 0.00 C ATOM 560 CD2 TYR A 39 -1.874 -11.152 2.001 1.00 0.00 C ATOM 561 CE1 TYR A 39 -2.492 -13.247 0.347 1.00 0.00 C ATOM 562 CE2 TYR A 39 -2.814 -12.075 2.393 1.00 0.00 C ATOM 563 CZ TYR A 39 -3.117 -13.132 1.568 1.00 0.00 C ATOM 564 OH TYR A 39 -4.010 -14.133 2.004 1.00 0.00 O ATOM 0 H TYR A 39 1.361 -10.271 2.796 1.00 0.00 H new ATOM 0 HA TYR A 39 1.246 -11.957 0.386 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.256 -9.385 0.932 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -0.110 -10.157 -0.634 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -1.057 -12.423 -0.991 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.642 -10.319 2.648 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -2.744 -14.064 -0.313 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.313 -11.970 3.345 1.00 0.00 H new ATOM 0 HH TYR A 39 -4.362 -13.896 2.887 1.00 0.00 H new ATOM 574 N ILE A 40 3.386 -10.716 -0.151 1.00 0.00 N ATOM 575 CA ILE A 40 4.712 -10.184 -0.225 1.00 0.00 C ATOM 576 C ILE A 40 5.085 -9.814 -1.619 1.00 0.00 C ATOM 577 O ILE A 40 4.325 -9.991 -2.570 1.00 0.00 O ATOM 578 CB ILE A 40 5.707 -11.123 0.391 1.00 0.00 C ATOM 579 CG1 ILE A 40 5.721 -12.492 -0.310 1.00 0.00 C ATOM 580 CG2 ILE A 40 5.383 -11.246 1.889 1.00 0.00 C ATOM 581 CD1 ILE A 40 6.741 -13.474 0.263 1.00 0.00 C ATOM 0 H ILE A 40 3.287 -11.611 -0.631 1.00 0.00 H new ATOM 0 HA ILE A 40 4.728 -9.263 0.357 1.00 0.00 H new ATOM 0 HB ILE A 40 6.713 -10.723 0.265 1.00 0.00 H new ATOM 0 HG12 ILE A 40 4.727 -12.934 -0.240 1.00 0.00 H new ATOM 0 HG13 ILE A 40 5.930 -12.344 -1.369 1.00 0.00 H new ATOM 0 HG21 ILE A 40 6.094 -11.925 2.360 1.00 0.00 H new ATOM 0 HG22 ILE A 40 5.453 -10.265 2.358 1.00 0.00 H new ATOM 0 HG23 ILE A 40 4.373 -11.636 2.012 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.688 -14.415 -0.285 1.00 0.00 H new ATOM 0 HD12 ILE A 40 7.743 -13.055 0.168 1.00 0.00 H new ATOM 0 HD13 ILE A 40 6.521 -13.654 1.315 1.00 0.00 H new ATOM 593 N GLY A 41 6.285 -9.234 -1.798 1.00 0.00 N ATOM 594 CA GLY A 41 6.722 -8.635 -3.021 1.00 0.00 C ATOM 595 C GLY A 41 6.373 -7.188 -3.047 1.00 0.00 C ATOM 596 O GLY A 41 5.526 -6.720 -2.286 1.00 0.00 O ATOM 0 H GLY A 41 6.983 -9.180 -1.056 1.00 0.00 H new ATOM 0 HA2 GLY A 41 7.800 -8.757 -3.128 1.00 0.00 H new ATOM 0 HA3 GLY A 41 6.258 -9.142 -3.867 1.00 0.00 H new ATOM 600 N GLU A 42 6.990 -6.411 -3.956 1.00 0.00 N ATOM 601 CA GLU A 42 6.860 -4.989 -4.035 1.00 0.00 C ATOM 602 C GLU A 42 5.494 -4.514 -4.389 1.00 0.00 C ATOM 603 O GLU A 42 5.117 -3.372 -4.129 1.00 0.00 O ATOM 604 CB GLU A 42 7.834 -4.420 -5.081 1.00 0.00 C ATOM 605 CG GLU A 42 9.290 -4.853 -4.890 1.00 0.00 C ATOM 606 CD GLU A 42 9.689 -6.039 -5.755 1.00 0.00 C ATOM 607 OE1 GLU A 42 9.060 -7.125 -5.649 1.00 0.00 O ATOM 608 OE2 GLU A 42 10.641 -5.878 -6.565 1.00 0.00 O ATOM 0 H GLU A 42 7.609 -6.794 -4.670 1.00 0.00 H new ATOM 0 HA GLU A 42 7.085 -4.633 -3.030 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.503 -4.728 -6.073 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.784 -3.332 -5.052 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.944 -4.011 -5.118 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.451 -5.107 -3.842 1.00 0.00 H new ATOM 615 N ARG A 43 4.710 -5.412 -5.012 1.00 0.00 N ATOM 616 CA ARG A 43 3.361 -5.240 -5.453 1.00 0.00 C ATOM 617 C ARG A 43 2.415 -6.133 -4.725 1.00 0.00 C ATOM 618 O ARG A 43 1.287 -6.332 -5.172 1.00 0.00 O ATOM 619 CB ARG A 43 3.322 -5.565 -6.956 1.00 0.00 C ATOM 620 CG ARG A 43 4.143 -6.801 -7.328 1.00 0.00 C ATOM 621 CD ARG A 43 3.866 -7.347 -8.731 1.00 0.00 C ATOM 622 NE ARG A 43 4.816 -8.478 -8.923 1.00 0.00 N ATOM 623 CZ ARG A 43 4.821 -9.271 -10.035 1.00 0.00 C ATOM 624 NH1 ARG A 43 3.853 -9.178 -10.992 1.00 0.00 N ATOM 625 NH2 ARG A 43 5.816 -10.192 -10.193 1.00 0.00 N ATOM 0 H ARG A 43 5.056 -6.347 -5.226 1.00 0.00 H new ATOM 0 HA ARG A 43 3.049 -4.215 -5.254 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.287 -5.719 -7.261 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.695 -4.707 -7.516 1.00 0.00 H new ATOM 0 HG2 ARG A 43 5.202 -6.555 -7.250 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.943 -7.587 -6.600 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.833 -7.684 -8.822 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.018 -6.577 -9.487 1.00 0.00 H new ATOM 0 HE ARG A 43 5.496 -8.670 -8.188 1.00 0.00 H new ATOM 0 HH11 ARG A 43 3.097 -8.501 -10.888 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.886 -9.785 -11.811 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.545 -10.282 -9.485 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.831 -10.790 -11.019 1.00 0.00 H new ATOM 639 N CYS A 44 2.821 -6.731 -3.590 1.00 0.00 N ATOM 640 CA CYS A 44 2.026 -7.557 -2.737 1.00 0.00 C ATOM 641 C CYS A 44 1.254 -8.636 -3.416 1.00 0.00 C ATOM 642 O CYS A 44 0.032 -8.741 -3.338 1.00 0.00 O ATOM 643 CB CYS A 44 1.144 -6.721 -1.793 1.00 0.00 C ATOM 644 SG CYS A 44 2.170 -5.679 -0.717 1.00 0.00 S ATOM 0 H CYS A 44 3.775 -6.628 -3.245 1.00 0.00 H new ATOM 0 HA CYS A 44 2.757 -8.100 -2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.468 -6.096 -2.376 1.00 0.00 H new ATOM 0 HB3 CYS A 44 0.524 -7.381 -1.186 1.00 0.00 H new ATOM 649 N GLN A 45 1.985 -9.483 -4.162 1.00 0.00 N ATOM 650 CA GLN A 45 1.464 -10.355 -5.168 1.00 0.00 C ATOM 651 C GLN A 45 1.514 -11.786 -4.755 1.00 0.00 C ATOM 652 O GLN A 45 0.639 -12.582 -5.090 1.00 0.00 O ATOM 653 CB GLN A 45 2.339 -10.149 -6.416 1.00 0.00 C ATOM 654 CG GLN A 45 1.837 -10.726 -7.742 1.00 0.00 C ATOM 655 CD GLN A 45 0.700 -9.946 -8.383 1.00 0.00 C ATOM 656 OE1 GLN A 45 0.108 -10.352 -9.382 1.00 0.00 O ATOM 657 NE2 GLN A 45 0.405 -8.746 -7.813 1.00 0.00 N ATOM 0 H GLN A 45 2.996 -9.563 -4.057 1.00 0.00 H new ATOM 0 HA GLN A 45 0.416 -10.120 -5.352 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.484 -9.077 -6.550 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.319 -10.580 -6.213 1.00 0.00 H new ATOM 0 HG2 GLN A 45 2.671 -10.769 -8.443 1.00 0.00 H new ATOM 0 HG3 GLN A 45 1.508 -11.752 -7.575 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.913 -8.436 -6.985 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -0.324 -8.156 -8.214 1.00 0.00 H new ATOM 666 N TYR A 46 2.580 -12.153 -4.021 1.00 0.00 N ATOM 667 CA TYR A 46 2.980 -13.497 -3.740 1.00 0.00 C ATOM 668 C TYR A 46 2.546 -13.807 -2.349 1.00 0.00 C ATOM 669 O TYR A 46 2.334 -12.900 -1.546 1.00 0.00 O ATOM 670 CB TYR A 46 4.506 -13.675 -3.806 1.00 0.00 C ATOM 671 CG TYR A 46 5.150 -13.189 -5.059 1.00 0.00 C ATOM 672 CD1 TYR A 46 5.316 -11.841 -5.279 1.00 0.00 C ATOM 673 CD2 TYR A 46 5.683 -14.071 -5.969 1.00 0.00 C ATOM 674 CE1 TYR A 46 5.968 -11.374 -6.395 1.00 0.00 C ATOM 675 CE2 TYR A 46 6.370 -13.619 -7.072 1.00 0.00 C ATOM 676 CZ TYR A 46 6.520 -12.269 -7.281 1.00 0.00 C ATOM 677 OH TYR A 46 7.279 -11.763 -8.357 1.00 0.00 O ATOM 0 H TYR A 46 3.202 -11.465 -3.597 1.00 0.00 H new ATOM 0 HA TYR A 46 2.529 -14.156 -4.482 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.953 -13.152 -2.961 1.00 0.00 H new ATOM 0 HB3 TYR A 46 4.737 -14.733 -3.685 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.926 -11.136 -4.560 1.00 0.00 H new ATOM 0 HD2 TYR A 46 5.561 -15.133 -5.816 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.046 -10.312 -6.575 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.791 -14.324 -7.773 1.00 0.00 H new ATOM 0 HH TYR A 46 7.610 -12.507 -8.903 1.00 0.00 H new ATOM 687 N ARG A 47 2.412 -15.090 -1.967 1.00 0.00 N ATOM 688 CA ARG A 47 1.999 -15.440 -0.644 1.00 0.00 C ATOM 689 C ARG A 47 3.145 -15.824 0.229 1.00 0.00 C ATOM 690 O ARG A 47 4.163 -16.366 -0.201 1.00 0.00 O ATOM 691 CB ARG A 47 0.943 -16.558 -0.678 1.00 0.00 C ATOM 692 CG ARG A 47 -0.420 -16.042 -1.144 1.00 0.00 C ATOM 693 CD ARG A 47 -1.537 -17.086 -1.183 1.00 0.00 C ATOM 694 NE ARG A 47 -1.281 -17.982 -2.345 1.00 0.00 N ATOM 695 CZ ARG A 47 -1.698 -17.749 -3.625 1.00 0.00 C ATOM 696 NH1 ARG A 47 -2.508 -16.703 -3.959 1.00 0.00 N ATOM 697 NH2 ARG A 47 -1.304 -18.592 -4.624 1.00 0.00 N ATOM 0 H ARG A 47 2.591 -15.887 -2.577 1.00 0.00 H new ATOM 0 HA ARG A 47 1.551 -14.547 -0.207 1.00 0.00 H new ATOM 0 HB2 ARG A 47 1.277 -17.353 -1.345 1.00 0.00 H new ATOM 0 HB3 ARG A 47 0.845 -16.995 0.316 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.727 -15.230 -0.485 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -0.307 -15.617 -2.142 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.557 -17.659 -0.256 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.509 -16.602 -1.280 1.00 0.00 H new ATOM 0 HE ARG A 47 -0.753 -18.837 -2.171 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.828 -16.055 -3.239 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.794 -16.569 -4.929 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -0.703 -19.388 -4.412 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -1.611 -18.425 -5.582 1.00 0.00 H new ATOM 711 N ASP A 48 3.017 -15.565 1.542 1.00 0.00 N ATOM 712 CA ASP A 48 3.885 -16.088 2.551 1.00 0.00 C ATOM 713 C ASP A 48 3.425 -17.459 2.911 1.00 0.00 C ATOM 714 O ASP A 48 2.619 -17.656 3.818 1.00 0.00 O ATOM 715 CB ASP A 48 3.884 -15.133 3.757 1.00 0.00 C ATOM 716 CG ASP A 48 4.825 -15.541 4.882 1.00 0.00 C ATOM 717 OD1 ASP A 48 5.713 -16.407 4.658 1.00 0.00 O ATOM 718 OD2 ASP A 48 4.694 -14.983 6.004 1.00 0.00 O ATOM 0 H ASP A 48 2.280 -14.968 1.916 1.00 0.00 H new ATOM 0 HA ASP A 48 4.912 -16.163 2.192 1.00 0.00 H new ATOM 0 HB2 ASP A 48 4.157 -14.135 3.415 1.00 0.00 H new ATOM 0 HB3 ASP A 48 2.871 -15.068 4.153 1.00 0.00 H new ATOM 723 N LEU A 49 3.930 -18.496 2.219 1.00 0.00 N ATOM 724 CA LEU A 49 3.528 -19.859 2.377 1.00 0.00 C ATOM 725 C LEU A 49 3.805 -20.423 3.728 1.00 0.00 C ATOM 726 O LEU A 49 3.207 -21.415 4.139 1.00 0.00 O ATOM 727 CB LEU A 49 4.199 -20.769 1.334 1.00 0.00 C ATOM 728 CG LEU A 49 3.497 -20.840 -0.031 1.00 0.00 C ATOM 729 CD1 LEU A 49 3.567 -19.535 -0.842 1.00 0.00 C ATOM 730 CD2 LEU A 49 4.088 -21.992 -0.861 1.00 0.00 C ATOM 0 H LEU A 49 4.656 -18.377 1.513 1.00 0.00 H new ATOM 0 HA LEU A 49 2.447 -19.839 2.236 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.221 -20.423 1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.262 -21.777 1.744 1.00 0.00 H new ATOM 0 HG LEU A 49 2.442 -21.013 0.182 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.048 -19.668 -1.791 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.093 -18.731 -0.279 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.610 -19.280 -1.031 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.587 -22.038 -1.828 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.154 -21.822 -1.012 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.943 -22.934 -0.332 1.00 0.00 H new ATOM 742 N LYS A 50 4.724 -19.796 4.485 1.00 0.00 N ATOM 743 CA LYS A 50 5.234 -20.299 5.723 1.00 0.00 C ATOM 744 C LYS A 50 4.235 -20.298 6.829 1.00 0.00 C ATOM 745 O LYS A 50 4.281 -21.165 7.700 1.00 0.00 O ATOM 746 CB LYS A 50 6.520 -19.564 6.134 1.00 0.00 C ATOM 747 CG LYS A 50 7.540 -19.304 5.024 1.00 0.00 C ATOM 748 CD LYS A 50 8.018 -20.506 4.206 1.00 0.00 C ATOM 749 CE LYS A 50 9.178 -21.324 4.776 1.00 0.00 C ATOM 750 NZ LYS A 50 8.739 -22.232 5.859 1.00 0.00 N ATOM 0 H LYS A 50 5.130 -18.898 4.222 1.00 0.00 H new ATOM 0 HA LYS A 50 5.474 -21.347 5.541 1.00 0.00 H new ATOM 0 HB2 LYS A 50 6.241 -18.606 6.572 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.008 -20.143 6.918 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.109 -18.578 4.334 1.00 0.00 H new ATOM 0 HG3 LYS A 50 8.415 -18.835 5.474 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.170 -21.176 4.064 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.310 -20.148 3.219 1.00 0.00 H new ATOM 0 HE2 LYS A 50 9.636 -21.908 3.978 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.944 -20.649 5.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 9.494 -22.917 6.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.532 -21.678 6.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.883 -22.741 5.560 1.00 0.00 H new ATOM 764 N TRP A 51 3.269 -19.362 6.843 1.00 0.00 N ATOM 765 CA TRP A 51 2.227 -19.356 7.823 1.00 0.00 C ATOM 766 C TRP A 51 1.146 -20.335 7.515 1.00 0.00 C ATOM 767 O TRP A 51 0.579 -20.963 8.409 1.00 0.00 O ATOM 768 CB TRP A 51 1.660 -17.952 8.092 1.00 0.00 C ATOM 769 CG TRP A 51 0.678 -17.345 7.118 1.00 0.00 C ATOM 770 CD1 TRP A 51 0.909 -16.482 6.087 1.00 0.00 C ATOM 771 CD2 TRP A 51 -0.747 -17.544 7.160 1.00 0.00 C ATOM 772 NE1 TRP A 51 -0.267 -16.144 5.473 1.00 0.00 N ATOM 773 CE2 TRP A 51 -1.297 -16.795 6.112 1.00 0.00 C ATOM 774 CE3 TRP A 51 -1.554 -18.276 7.988 1.00 0.00 C ATOM 775 CZ2 TRP A 51 -2.648 -16.777 5.895 1.00 0.00 C ATOM 776 CZ3 TRP A 51 -2.908 -18.266 7.751 1.00 0.00 C ATOM 777 CH2 TRP A 51 -3.446 -17.529 6.723 1.00 0.00 C ATOM 0 H TRP A 51 3.210 -18.601 6.167 1.00 0.00 H new ATOM 0 HA TRP A 51 2.699 -19.682 8.750 1.00 0.00 H new ATOM 0 HB2 TRP A 51 1.177 -17.977 9.069 1.00 0.00 H new ATOM 0 HB3 TRP A 51 2.505 -17.269 8.171 1.00 0.00 H new ATOM 0 HD1 TRP A 51 1.883 -16.117 5.796 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -0.363 -15.515 4.676 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -1.138 -18.846 8.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -3.075 -16.189 5.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -3.561 -18.848 8.384 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -4.514 -17.541 6.563 1.00 0.00 H new ATOM 788 N TRP A 52 0.826 -20.510 6.221 1.00 0.00 N ATOM 789 CA TRP A 52 -0.177 -21.406 5.734 1.00 0.00 C ATOM 790 C TRP A 52 0.112 -22.838 6.024 1.00 0.00 C ATOM 791 O TRP A 52 -0.684 -23.545 6.640 1.00 0.00 O ATOM 792 CB TRP A 52 -0.364 -21.280 4.213 1.00 0.00 C ATOM 793 CG TRP A 52 -1.048 -20.027 3.723 1.00 0.00 C ATOM 794 CD1 TRP A 52 -0.495 -18.873 3.248 1.00 0.00 C ATOM 795 CD2 TRP A 52 -2.473 -19.877 3.578 1.00 0.00 C ATOM 796 NE1 TRP A 52 -1.475 -18.012 2.828 1.00 0.00 N ATOM 797 CE2 TRP A 52 -2.696 -18.613 3.021 1.00 0.00 C ATOM 798 CE3 TRP A 52 -3.515 -20.716 3.865 1.00 0.00 C ATOM 799 CZ2 TRP A 52 -3.968 -18.176 2.769 1.00 0.00 C ATOM 800 CZ3 TRP A 52 -4.787 -20.271 3.592 1.00 0.00 C ATOM 801 CH2 TRP A 52 -5.012 -19.023 3.060 1.00 0.00 C ATOM 0 H TRP A 52 1.293 -19.998 5.473 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.082 -21.110 6.265 1.00 0.00 H new ATOM 0 HB2 TRP A 52 0.617 -21.340 3.742 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.937 -22.140 3.867 1.00 0.00 H new ATOM 0 HD1 TRP A 52 0.565 -18.668 3.209 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.324 -17.082 2.438 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -3.344 -21.694 4.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.147 -17.195 2.354 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -5.628 -20.916 3.800 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -6.025 -18.703 2.867 1.00 0.00 H new ATOM 812 N GLU A 53 1.266 -23.349 5.557 1.00 0.00 N ATOM 813 CA GLU A 53 1.584 -24.743 5.596 1.00 0.00 C ATOM 814 C GLU A 53 2.350 -25.126 6.815 1.00 0.00 C ATOM 815 O GLU A 53 3.331 -25.867 6.784 1.00 0.00 O ATOM 816 CB GLU A 53 2.324 -25.140 4.307 1.00 0.00 C ATOM 817 CG GLU A 53 2.169 -26.615 3.928 1.00 0.00 C ATOM 818 CD GLU A 53 0.865 -26.910 3.200 1.00 0.00 C ATOM 819 OE1 GLU A 53 -0.242 -26.846 3.799 1.00 0.00 O ATOM 820 OE2 GLU A 53 0.956 -27.240 1.988 1.00 0.00 O ATOM 0 H GLU A 53 1.999 -22.775 5.140 1.00 0.00 H new ATOM 0 HA GLU A 53 0.648 -25.299 5.653 1.00 0.00 H new ATOM 0 HB2 GLU A 53 1.957 -24.524 3.486 1.00 0.00 H new ATOM 0 HB3 GLU A 53 3.384 -24.916 4.425 1.00 0.00 H new ATOM 0 HG2 GLU A 53 3.006 -26.912 3.296 1.00 0.00 H new ATOM 0 HG3 GLU A 53 2.220 -27.223 4.831 1.00 0.00 H new ATOM 827 N LEU A 54 1.905 -24.622 7.980 1.00 0.00 N ATOM 828 CA LEU A 54 2.503 -24.847 9.259 1.00 0.00 C ATOM 829 C LEU A 54 1.677 -25.870 10.028 1.00 0.00 C ATOM 830 O LEU A 54 2.238 -26.910 10.466 1.00 0.00 O ATOM 831 CB LEU A 54 2.603 -23.500 9.992 1.00 0.00 C ATOM 832 CG LEU A 54 3.740 -23.403 11.023 1.00 0.00 C ATOM 833 CD1 LEU A 54 4.094 -21.926 11.271 1.00 0.00 C ATOM 834 CD2 LEU A 54 3.402 -24.097 12.353 1.00 0.00 C ATOM 835 OXT LEU A 54 0.445 -25.667 10.191 1.00 0.00 O ATOM 0 H LEU A 54 1.081 -24.023 8.031 1.00 0.00 H new ATOM 0 HA LEU A 54 3.509 -25.254 9.161 1.00 0.00 H new ATOM 0 HB2 LEU A 54 2.735 -22.710 9.253 1.00 0.00 H new ATOM 0 HB3 LEU A 54 1.657 -23.308 10.498 1.00 0.00 H new ATOM 0 HG LEU A 54 4.599 -23.928 10.604 1.00 0.00 H new ATOM 0 HD11 LEU A 54 4.900 -21.863 12.002 1.00 0.00 H new ATOM 0 HD12 LEU A 54 4.415 -21.467 10.336 1.00 0.00 H new ATOM 0 HD13 LEU A 54 3.218 -21.401 11.651 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.242 -23.995 13.040 1.00 0.00 H new ATOM 0 HD22 LEU A 54 2.517 -23.634 12.790 1.00 0.00 H new ATOM 0 HD23 LEU A 54 3.207 -25.154 12.173 1.00 0.00 H new TER 847 LEU A 54