USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 458 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 144:sc= 0.14 (180deg=-1.48!) USER MOD Single : A 4 TYR OH : rot -30:sc= -2.54! USER MOD Single : A 6 ASN : amide:sc= -10.6! C(o=-11!,f=-7!) USER MOD Single : A 8 HIS : no HD1:sc= -13.3! C(o=-13!,f=-18!) USER MOD Single : A 10 THR OG1 : rot 105:sc= -2.58! USER MOD Single : A 11 GLN : amide:sc= -0.295 K(o=-0.3,f=-3.2!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.512 K(o=-0.51,f=-3.4!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 170:sc= -3.22! USER MOD Single : A 27 ASN : amide:sc= -0.0124 X(o=-0.012,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc=-0.000194 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.273 K(o=-0.27,f=-2.7!) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.286 USER MOD Single : A 52 THR OG1 : rot 77:sc= -0.336 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0238) USER MOD Single : A 63 ASN : amide:sc= -1.75! C(o=-1.8!,f=-7.6!) USER MOD Single : A 64 THR OG1 : rot -77:sc= -1.55! USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.992 14.679 -1.971 1.00 0.00 N ATOM 2 CA ARG A 1 3.138 13.730 -1.897 1.00 0.00 C ATOM 3 C ARG A 1 3.108 12.979 -0.562 1.00 0.00 C ATOM 4 O ARG A 1 3.825 13.308 0.363 1.00 0.00 O ATOM 5 CB ARG A 1 4.453 14.505 -2.015 1.00 0.00 C ATOM 6 CG ARG A 1 5.232 14.003 -3.233 1.00 0.00 C ATOM 7 CD ARG A 1 5.983 15.172 -3.873 1.00 0.00 C ATOM 8 NE ARG A 1 6.914 14.652 -4.915 1.00 0.00 N ATOM 9 CZ ARG A 1 8.181 14.506 -4.640 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.941 15.556 -4.488 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.689 13.310 -4.516 1.00 0.00 N ATOM 0 H1 ARG A 1 2.288 15.542 -2.470 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.205 14.234 -2.485 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.682 14.925 -1.009 1.00 0.00 H new ATOM 0 HA ARG A 1 3.061 13.013 -2.714 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.252 15.572 -2.113 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.047 14.374 -1.111 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.935 13.225 -2.934 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.550 13.555 -3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.276 15.872 -4.318 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.540 15.720 -3.113 1.00 0.00 H new ATOM 0 HE ARG A 1 6.561 14.411 -5.841 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.544 16.491 -4.584 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.932 15.442 -4.273 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.095 12.489 -4.634 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.680 13.196 -4.301 1.00 0.00 H new ATOM 27 N GLU A 2 2.290 11.966 -0.458 1.00 0.00 N ATOM 28 CA GLU A 2 2.219 11.184 0.809 1.00 0.00 C ATOM 29 C GLU A 2 2.715 9.764 0.541 1.00 0.00 C ATOM 30 O GLU A 2 2.910 9.383 -0.593 1.00 0.00 O ATOM 31 CB GLU A 2 0.771 11.136 1.303 1.00 0.00 C ATOM 32 CG GLU A 2 0.594 12.115 2.466 1.00 0.00 C ATOM 33 CD GLU A 2 0.015 13.431 1.943 1.00 0.00 C ATOM 34 OE1 GLU A 2 0.268 13.751 0.793 1.00 0.00 O ATOM 35 OE2 GLU A 2 -0.670 14.097 2.701 1.00 0.00 O ATOM 0 H GLU A 2 1.666 11.646 -1.199 1.00 0.00 H new ATOM 0 HA GLU A 2 2.840 11.656 1.570 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.090 11.393 0.491 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.518 10.125 1.623 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.069 11.687 3.218 1.00 0.00 H new ATOM 0 HG3 GLU A 2 1.553 12.295 2.952 1.00 0.00 H new ATOM 42 N CYS A 3 2.920 8.980 1.572 1.00 0.00 N ATOM 43 CA CYS A 3 3.413 7.576 1.385 1.00 0.00 C ATOM 44 C CYS A 3 4.940 7.602 1.288 1.00 0.00 C ATOM 45 O CYS A 3 5.639 6.925 2.016 1.00 0.00 O ATOM 46 CB CYS A 3 2.828 6.961 0.103 1.00 0.00 C ATOM 47 SG CYS A 3 1.078 7.408 -0.067 1.00 0.00 S ATOM 0 H CYS A 3 2.766 9.253 2.543 1.00 0.00 H new ATOM 0 HA CYS A 3 3.096 6.969 2.233 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.386 7.312 -0.765 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.932 5.876 0.131 1.00 0.00 H new ATOM 52 N TYR A 4 5.449 8.399 0.400 1.00 0.00 N ATOM 53 CA TYR A 4 6.925 8.529 0.222 1.00 0.00 C ATOM 54 C TYR A 4 7.616 7.175 0.275 1.00 0.00 C ATOM 55 O TYR A 4 7.835 6.559 -0.747 1.00 0.00 O ATOM 56 CB TYR A 4 7.515 9.452 1.298 1.00 0.00 C ATOM 57 CG TYR A 4 6.527 9.617 2.446 1.00 0.00 C ATOM 58 CD1 TYR A 4 5.415 10.457 2.299 1.00 0.00 C ATOM 59 CD2 TYR A 4 6.729 8.928 3.650 1.00 0.00 C ATOM 60 CE1 TYR A 4 4.506 10.610 3.354 1.00 0.00 C ATOM 61 CE2 TYR A 4 5.820 9.080 4.706 1.00 0.00 C ATOM 62 CZ TYR A 4 4.708 9.921 4.557 1.00 0.00 C ATOM 63 OH TYR A 4 3.813 10.071 5.596 1.00 0.00 O ATOM 0 H TYR A 4 4.895 8.982 -0.227 1.00 0.00 H new ATOM 0 HA TYR A 4 7.098 8.962 -0.763 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.451 9.037 1.671 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.748 10.425 0.866 1.00 0.00 H new ATOM 0 HD1 TYR A 4 5.259 10.987 1.371 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.585 8.280 3.764 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.650 11.259 3.240 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.976 8.550 5.634 1.00 0.00 H new ATOM 0 HH TYR A 4 3.416 10.966 5.559 1.00 0.00 H new ATOM 73 N LEU A 5 7.990 6.696 1.432 1.00 0.00 N ATOM 74 CA LEU A 5 8.674 5.401 1.459 1.00 0.00 C ATOM 75 C LEU A 5 8.361 4.608 2.723 1.00 0.00 C ATOM 76 O LEU A 5 9.152 4.548 3.644 1.00 0.00 O ATOM 77 CB LEU A 5 10.171 5.566 1.344 1.00 0.00 C ATOM 78 CG LEU A 5 10.509 6.666 0.344 1.00 0.00 C ATOM 79 CD1 LEU A 5 11.934 7.163 0.592 1.00 0.00 C ATOM 80 CD2 LEU A 5 10.399 6.115 -1.080 1.00 0.00 C ATOM 0 H LEU A 5 7.849 7.146 2.336 1.00 0.00 H new ATOM 0 HA LEU A 5 8.300 4.846 0.598 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.592 5.810 2.319 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.624 4.626 1.027 1.00 0.00 H new ATOM 0 HG LEU A 5 9.811 7.494 0.467 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.175 7.949 -0.123 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.010 7.558 1.605 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.634 6.336 0.471 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.641 6.902 -1.794 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.096 5.286 -1.204 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.382 5.764 -1.257 1.00 0.00 H new ATOM 92 N ASN A 6 7.239 3.956 2.754 1.00 0.00 N ATOM 93 CA ASN A 6 6.898 3.113 3.930 1.00 0.00 C ATOM 94 C ASN A 6 8.004 2.043 4.032 1.00 0.00 C ATOM 95 O ASN A 6 9.061 2.235 3.464 1.00 0.00 O ATOM 96 CB ASN A 6 5.518 2.483 3.700 1.00 0.00 C ATOM 97 CG ASN A 6 4.620 3.467 2.954 1.00 0.00 C ATOM 98 OD1 ASN A 6 4.340 4.545 3.442 1.00 0.00 O ATOM 99 ND2 ASN A 6 4.154 3.142 1.782 1.00 0.00 N ATOM 0 H ASN A 6 6.538 3.969 2.013 1.00 0.00 H new ATOM 0 HA ASN A 6 6.848 3.683 4.858 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.619 1.562 3.126 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.066 2.216 4.655 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.554 3.792 1.274 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.389 2.238 1.373 1.00 0.00 H new ATOM 106 N PRO A 7 7.779 0.952 4.733 1.00 0.00 N ATOM 107 CA PRO A 7 8.810 -0.091 4.861 1.00 0.00 C ATOM 108 C PRO A 7 8.906 -0.967 3.598 1.00 0.00 C ATOM 109 O PRO A 7 9.221 -2.137 3.683 1.00 0.00 O ATOM 110 CB PRO A 7 8.347 -0.912 6.068 1.00 0.00 C ATOM 111 CG PRO A 7 6.830 -0.656 6.217 1.00 0.00 C ATOM 112 CD PRO A 7 6.524 0.648 5.457 1.00 0.00 C ATOM 0 HA PRO A 7 9.808 0.330 4.987 1.00 0.00 H new ATOM 0 HB2 PRO A 7 8.548 -1.972 5.916 1.00 0.00 H new ATOM 0 HB3 PRO A 7 8.881 -0.612 6.969 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.255 -1.487 5.807 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.554 -0.565 7.268 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.688 0.521 4.769 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.254 1.453 6.141 1.00 0.00 H new ATOM 120 N HIS A 8 8.671 -0.417 2.426 1.00 0.00 N ATOM 121 CA HIS A 8 8.790 -1.248 1.187 1.00 0.00 C ATOM 122 C HIS A 8 8.115 -0.567 -0.019 1.00 0.00 C ATOM 123 O HIS A 8 6.926 -0.315 -0.022 1.00 0.00 O ATOM 124 CB HIS A 8 8.147 -2.620 1.417 1.00 0.00 C ATOM 125 CG HIS A 8 6.883 -2.479 2.224 1.00 0.00 C ATOM 126 ND1 HIS A 8 6.155 -3.584 2.641 1.00 0.00 N ATOM 127 CD2 HIS A 8 6.195 -1.383 2.684 1.00 0.00 C ATOM 128 CE1 HIS A 8 5.082 -3.134 3.319 1.00 0.00 C ATOM 129 NE2 HIS A 8 5.059 -1.799 3.375 1.00 0.00 N ATOM 0 H HIS A 8 8.406 0.557 2.278 1.00 0.00 H new ATOM 0 HA HIS A 8 9.851 -1.364 0.966 1.00 0.00 H new ATOM 0 HB2 HIS A 8 7.924 -3.089 0.459 1.00 0.00 H new ATOM 0 HB3 HIS A 8 8.847 -3.274 1.937 1.00 0.00 H new ATOM 0 HD2 HIS A 8 6.490 -0.355 2.533 1.00 0.00 H new ATOM 0 HE1 HIS A 8 4.333 -3.773 3.763 1.00 0.00 H new ATOM 0 HE2 HIS A 8 4.359 -1.210 3.827 1.00 0.00 H new ATOM 137 N ASP A 9 8.875 -0.307 -1.060 1.00 0.00 N ATOM 138 CA ASP A 9 8.306 0.313 -2.300 1.00 0.00 C ATOM 139 C ASP A 9 7.765 1.727 -2.025 1.00 0.00 C ATOM 140 O ASP A 9 8.529 2.658 -1.862 1.00 0.00 O ATOM 141 CB ASP A 9 7.187 -0.582 -2.828 1.00 0.00 C ATOM 142 CG ASP A 9 7.791 -1.734 -3.634 1.00 0.00 C ATOM 143 OD1 ASP A 9 9.006 -1.840 -3.660 1.00 0.00 O ATOM 144 OD2 ASP A 9 7.027 -2.492 -4.209 1.00 0.00 O ATOM 0 H ASP A 9 9.876 -0.501 -1.102 1.00 0.00 H new ATOM 0 HA ASP A 9 9.099 0.404 -3.043 1.00 0.00 H new ATOM 0 HB2 ASP A 9 6.599 -0.974 -1.998 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.509 -0.003 -3.454 1.00 0.00 H new ATOM 149 N THR A 10 6.456 1.893 -1.992 1.00 0.00 N ATOM 150 CA THR A 10 5.849 3.238 -1.738 1.00 0.00 C ATOM 151 C THR A 10 5.681 4.012 -3.054 1.00 0.00 C ATOM 152 O THR A 10 6.101 3.574 -4.107 1.00 0.00 O ATOM 153 CB THR A 10 6.735 4.045 -0.788 1.00 0.00 C ATOM 154 OG1 THR A 10 7.405 3.151 0.091 1.00 0.00 O ATOM 155 CG2 THR A 10 5.878 5.005 0.023 1.00 0.00 C ATOM 0 H THR A 10 5.780 1.142 -2.132 1.00 0.00 H new ATOM 0 HA THR A 10 4.869 3.089 -1.284 1.00 0.00 H new ATOM 0 HB THR A 10 7.464 4.615 -1.364 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.343 3.067 -0.181 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.513 5.578 0.699 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.358 5.686 -0.651 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.148 4.440 0.603 1.00 0.00 H new ATOM 163 N GLN A 11 5.070 5.169 -2.989 1.00 0.00 N ATOM 164 CA GLN A 11 4.866 5.996 -4.210 1.00 0.00 C ATOM 165 C GLN A 11 4.142 7.293 -3.821 1.00 0.00 C ATOM 166 O GLN A 11 2.960 7.295 -3.539 1.00 0.00 O ATOM 167 CB GLN A 11 4.029 5.217 -5.228 1.00 0.00 C ATOM 168 CG GLN A 11 3.510 6.172 -6.306 1.00 0.00 C ATOM 169 CD GLN A 11 3.349 5.414 -7.625 1.00 0.00 C ATOM 170 OE1 GLN A 11 3.816 4.300 -7.759 1.00 0.00 O ATOM 171 NE2 GLN A 11 2.703 5.976 -8.610 1.00 0.00 N ATOM 0 H GLN A 11 4.701 5.577 -2.130 1.00 0.00 H new ATOM 0 HA GLN A 11 5.831 6.236 -4.657 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.631 4.431 -5.684 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.193 4.728 -4.728 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.554 6.598 -6.000 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.203 7.003 -6.434 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.312 6.911 -8.496 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.589 5.480 -9.494 1.00 0.00 H new ATOM 180 N THR A 12 4.852 8.389 -3.784 1.00 0.00 N ATOM 181 CA THR A 12 4.232 9.681 -3.394 1.00 0.00 C ATOM 182 C THR A 12 3.071 10.041 -4.327 1.00 0.00 C ATOM 183 O THR A 12 3.053 9.682 -5.488 1.00 0.00 O ATOM 184 CB THR A 12 5.286 10.788 -3.453 1.00 0.00 C ATOM 185 OG1 THR A 12 5.453 11.209 -4.800 1.00 0.00 O ATOM 186 CG2 THR A 12 6.613 10.260 -2.909 1.00 0.00 C ATOM 0 H THR A 12 5.845 8.441 -4.010 1.00 0.00 H new ATOM 0 HA THR A 12 3.843 9.582 -2.380 1.00 0.00 H new ATOM 0 HB THR A 12 4.961 11.634 -2.847 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.127 11.920 -4.840 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.363 11.049 -2.951 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.481 9.940 -1.875 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.942 9.414 -3.512 1.00 0.00 H new ATOM 194 N CYS A 13 2.107 10.768 -3.821 1.00 0.00 N ATOM 195 CA CYS A 13 0.947 11.180 -4.660 1.00 0.00 C ATOM 196 C CYS A 13 0.821 12.706 -4.632 1.00 0.00 C ATOM 197 O CYS A 13 -0.013 13.240 -3.929 1.00 0.00 O ATOM 198 CB CYS A 13 -0.341 10.576 -4.102 1.00 0.00 C ATOM 199 SG CYS A 13 -1.688 10.880 -5.275 1.00 0.00 S ATOM 0 H CYS A 13 2.076 11.095 -2.855 1.00 0.00 H new ATOM 0 HA CYS A 13 1.105 10.830 -5.680 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.216 9.505 -3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.577 11.019 -3.134 1.00 0.00 H new ATOM 204 N PRO A 14 1.654 13.362 -5.395 1.00 0.00 N ATOM 205 CA PRO A 14 1.662 14.833 -5.477 1.00 0.00 C ATOM 206 C PRO A 14 0.547 15.328 -6.408 1.00 0.00 C ATOM 207 O PRO A 14 0.805 15.904 -7.447 1.00 0.00 O ATOM 208 CB PRO A 14 3.038 15.147 -6.071 1.00 0.00 C ATOM 209 CG PRO A 14 3.496 13.868 -6.814 1.00 0.00 C ATOM 210 CD PRO A 14 2.669 12.701 -6.240 1.00 0.00 C ATOM 0 HA PRO A 14 1.491 15.316 -4.515 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.982 15.994 -6.755 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.747 15.416 -5.288 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.334 13.965 -7.888 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.562 13.696 -6.667 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.206 12.112 -7.032 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.290 12.020 -5.658 1.00 0.00 H new ATOM 218 N SER A 15 -0.690 15.109 -6.047 1.00 0.00 N ATOM 219 CA SER A 15 -1.812 15.570 -6.915 1.00 0.00 C ATOM 220 C SER A 15 -2.943 16.125 -6.043 1.00 0.00 C ATOM 221 O SER A 15 -2.784 16.314 -4.854 1.00 0.00 O ATOM 222 CB SER A 15 -2.337 14.391 -7.736 1.00 0.00 C ATOM 223 OG SER A 15 -2.587 14.820 -9.067 1.00 0.00 O ATOM 0 H SER A 15 -0.971 14.632 -5.190 1.00 0.00 H new ATOM 0 HA SER A 15 -1.453 16.352 -7.584 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.610 13.579 -7.734 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.252 14.001 -7.290 1.00 0.00 H new ATOM 0 HG SER A 15 -2.922 14.066 -9.596 1.00 0.00 H new ATOM 229 N GLY A 16 -4.084 16.383 -6.623 1.00 0.00 N ATOM 230 CA GLY A 16 -5.223 16.919 -5.822 1.00 0.00 C ATOM 231 C GLY A 16 -5.578 15.914 -4.725 1.00 0.00 C ATOM 232 O GLY A 16 -5.061 15.972 -3.627 1.00 0.00 O ATOM 0 H GLY A 16 -4.277 16.246 -7.615 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.954 17.879 -5.380 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.085 17.095 -6.465 1.00 0.00 H new ATOM 236 N GLN A 17 -6.449 14.986 -5.015 1.00 0.00 N ATOM 237 CA GLN A 17 -6.820 13.972 -3.989 1.00 0.00 C ATOM 238 C GLN A 17 -5.624 13.048 -3.763 1.00 0.00 C ATOM 239 O GLN A 17 -5.390 12.124 -4.516 1.00 0.00 O ATOM 240 CB GLN A 17 -8.013 13.152 -4.484 1.00 0.00 C ATOM 241 CG GLN A 17 -7.638 12.437 -5.784 1.00 0.00 C ATOM 242 CD GLN A 17 -8.774 12.584 -6.797 1.00 0.00 C ATOM 243 OE1 GLN A 17 -9.645 13.415 -6.634 1.00 0.00 O ATOM 244 NE2 GLN A 17 -8.802 11.806 -7.844 1.00 0.00 N ATOM 0 H GLN A 17 -6.918 14.887 -5.915 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.092 14.468 -3.057 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -8.306 12.424 -3.728 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -8.872 13.803 -4.649 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.718 12.858 -6.190 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -7.446 11.382 -5.588 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.071 11.108 -7.981 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -9.555 11.895 -8.526 1.00 0.00 H new ATOM 253 N GLU A 18 -4.852 13.300 -2.743 1.00 0.00 N ATOM 254 CA GLU A 18 -3.660 12.447 -2.489 1.00 0.00 C ATOM 255 C GLU A 18 -3.982 11.382 -1.439 1.00 0.00 C ATOM 256 O GLU A 18 -3.688 11.544 -0.271 1.00 0.00 O ATOM 257 CB GLU A 18 -2.508 13.320 -1.985 1.00 0.00 C ATOM 258 CG GLU A 18 -2.575 14.691 -2.660 1.00 0.00 C ATOM 259 CD GLU A 18 -1.452 15.581 -2.124 1.00 0.00 C ATOM 260 OE1 GLU A 18 -1.422 15.806 -0.926 1.00 0.00 O ATOM 261 OE2 GLU A 18 -0.641 16.023 -2.921 1.00 0.00 O ATOM 0 H GLU A 18 -4.995 14.058 -2.076 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.375 11.955 -3.419 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -2.569 13.432 -0.903 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.553 12.842 -2.202 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -2.481 14.581 -3.740 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -3.543 15.155 -2.469 1.00 0.00 H new ATOM 268 N ILE A 19 -4.561 10.285 -1.844 1.00 0.00 N ATOM 269 CA ILE A 19 -4.870 9.210 -0.867 1.00 0.00 C ATOM 270 C ILE A 19 -3.761 8.173 -0.934 1.00 0.00 C ATOM 271 O ILE A 19 -3.065 8.048 -1.921 1.00 0.00 O ATOM 272 CB ILE A 19 -6.200 8.552 -1.213 1.00 0.00 C ATOM 273 CG1 ILE A 19 -7.230 9.640 -1.599 1.00 0.00 C ATOM 274 CG2 ILE A 19 -6.680 7.731 -0.011 1.00 0.00 C ATOM 275 CD1 ILE A 19 -8.253 9.873 -0.477 1.00 0.00 C ATOM 0 H ILE A 19 -4.832 10.089 -2.808 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.940 9.631 0.136 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.081 7.882 -2.065 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -6.710 10.573 -1.818 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.750 9.343 -2.510 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.632 7.257 -0.251 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.942 6.964 0.224 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.808 8.387 0.850 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.960 10.644 -0.784 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.791 8.946 -0.276 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.735 10.195 0.427 1.00 0.00 H new ATOM 287 N CYS A 20 -3.590 7.437 0.113 1.00 0.00 N ATOM 288 CA CYS A 20 -2.520 6.405 0.128 1.00 0.00 C ATOM 289 C CYS A 20 -3.147 5.032 0.340 1.00 0.00 C ATOM 290 O CYS A 20 -3.699 4.744 1.382 1.00 0.00 O ATOM 291 CB CYS A 20 -1.535 6.695 1.266 1.00 0.00 C ATOM 292 SG CYS A 20 0.070 5.945 0.889 1.00 0.00 S ATOM 0 H CYS A 20 -4.144 7.501 0.967 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.987 6.424 -0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.423 7.771 1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.921 6.298 2.205 1.00 0.00 H new ATOM 297 N TYR A 21 -3.055 4.171 -0.630 1.00 0.00 N ATOM 298 CA TYR A 21 -3.637 2.818 -0.454 1.00 0.00 C ATOM 299 C TYR A 21 -2.499 1.872 -0.089 1.00 0.00 C ATOM 300 O TYR A 21 -1.362 2.091 -0.460 1.00 0.00 O ATOM 301 CB TYR A 21 -4.314 2.360 -1.755 1.00 0.00 C ATOM 302 CG TYR A 21 -3.278 1.822 -2.713 1.00 0.00 C ATOM 303 CD1 TYR A 21 -2.774 0.527 -2.536 1.00 0.00 C ATOM 304 CD2 TYR A 21 -2.817 2.616 -3.769 1.00 0.00 C ATOM 305 CE1 TYR A 21 -1.809 0.025 -3.416 1.00 0.00 C ATOM 306 CE2 TYR A 21 -1.851 2.115 -4.650 1.00 0.00 C ATOM 307 CZ TYR A 21 -1.348 0.818 -4.471 1.00 0.00 C ATOM 308 OH TYR A 21 -0.395 0.324 -5.340 1.00 0.00 O ATOM 0 H TYR A 21 -2.606 4.344 -1.529 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.393 2.825 0.332 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.055 1.591 -1.538 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.845 3.195 -2.212 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.130 -0.084 -1.720 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.206 3.614 -3.904 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.421 -0.974 -3.280 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.494 2.726 -5.466 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.186 1.002 -6.016 1.00 0.00 H new ATOM 318 N VAL A 22 -2.779 0.832 0.633 1.00 0.00 N ATOM 319 CA VAL A 22 -1.680 -0.095 1.007 1.00 0.00 C ATOM 320 C VAL A 22 -2.035 -1.522 0.585 1.00 0.00 C ATOM 321 O VAL A 22 -2.945 -2.133 1.111 1.00 0.00 O ATOM 322 CB VAL A 22 -1.448 -0.031 2.520 1.00 0.00 C ATOM 323 CG1 VAL A 22 -1.415 1.434 2.977 1.00 0.00 C ATOM 324 CG2 VAL A 22 -2.577 -0.762 3.242 1.00 0.00 C ATOM 0 H VAL A 22 -3.706 0.583 0.978 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.765 0.203 0.494 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.496 -0.506 2.757 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.250 1.476 4.054 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.607 1.957 2.465 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.365 1.912 2.737 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.411 -0.716 4.318 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.529 -0.289 3.001 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.598 -1.804 2.923 1.00 0.00 H new ATOM 334 N LYS A 23 -1.313 -2.058 -0.362 1.00 0.00 N ATOM 335 CA LYS A 23 -1.588 -3.445 -0.821 1.00 0.00 C ATOM 336 C LYS A 23 -0.588 -4.379 -0.144 1.00 0.00 C ATOM 337 O LYS A 23 0.594 -4.104 -0.096 1.00 0.00 O ATOM 338 CB LYS A 23 -1.423 -3.527 -2.340 1.00 0.00 C ATOM 339 CG LYS A 23 -2.662 -2.945 -3.023 1.00 0.00 C ATOM 340 CD LYS A 23 -2.372 -2.728 -4.509 1.00 0.00 C ATOM 341 CE LYS A 23 -3.237 -3.677 -5.340 1.00 0.00 C ATOM 342 NZ LYS A 23 -3.019 -3.405 -6.789 1.00 0.00 N ATOM 0 H LYS A 23 -0.541 -1.590 -0.838 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.607 -3.733 -0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.533 -2.978 -2.649 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.280 -4.564 -2.645 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.508 -3.621 -2.902 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.939 -2.001 -2.554 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.580 -1.694 -4.784 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.317 -2.906 -4.715 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.984 -4.712 -5.111 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.289 -3.543 -5.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.607 -4.050 -7.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.281 -2.421 -7.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.017 -3.554 -7.023 1.00 0.00 H new ATOM 356 N SER A 24 -1.049 -5.467 0.401 1.00 0.00 N ATOM 357 CA SER A 24 -0.113 -6.391 1.095 1.00 0.00 C ATOM 358 C SER A 24 -0.380 -7.836 0.680 1.00 0.00 C ATOM 359 O SER A 24 -1.172 -8.529 1.289 1.00 0.00 O ATOM 360 CB SER A 24 -0.309 -6.256 2.606 1.00 0.00 C ATOM 361 OG SER A 24 -0.088 -7.517 3.223 1.00 0.00 O ATOM 0 H SER A 24 -2.027 -5.756 0.397 1.00 0.00 H new ATOM 0 HA SER A 24 0.910 -6.131 0.821 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.381 -5.515 3.009 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.317 -5.904 2.823 1.00 0.00 H new ATOM 0 HG SER A 24 -0.054 -7.404 4.196 1.00 0.00 H new ATOM 367 N TRP A 25 0.281 -8.311 -0.339 1.00 0.00 N ATOM 368 CA TRP A 25 0.062 -9.729 -0.749 1.00 0.00 C ATOM 369 C TRP A 25 1.301 -10.550 -0.392 1.00 0.00 C ATOM 370 O TRP A 25 2.352 -10.012 -0.109 1.00 0.00 O ATOM 371 CB TRP A 25 -0.210 -9.811 -2.249 1.00 0.00 C ATOM 372 CG TRP A 25 0.939 -9.254 -3.003 1.00 0.00 C ATOM 373 CD1 TRP A 25 1.917 -9.964 -3.605 1.00 0.00 C ATOM 374 CD2 TRP A 25 1.229 -7.868 -3.245 1.00 0.00 C ATOM 375 NE1 TRP A 25 2.787 -9.083 -4.226 1.00 0.00 N ATOM 376 CE2 TRP A 25 2.402 -7.771 -4.025 1.00 0.00 C ATOM 377 CE3 TRP A 25 0.579 -6.696 -2.861 1.00 0.00 C ATOM 378 CZ2 TRP A 25 2.911 -6.531 -4.415 1.00 0.00 C ATOM 379 CZ3 TRP A 25 1.079 -5.459 -3.236 1.00 0.00 C ATOM 380 CH2 TRP A 25 2.245 -5.365 -4.016 1.00 0.00 C ATOM 0 H TRP A 25 0.954 -7.789 -0.900 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.804 -10.129 -0.222 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.379 -10.848 -2.540 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -1.118 -9.259 -2.493 1.00 0.00 H new ATOM 0 HD1 TRP A 25 2.006 -11.040 -3.603 1.00 0.00 H new ATOM 0 HE1 TRP A 25 3.607 -9.366 -4.763 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.321 -6.752 -2.267 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 3.806 -6.471 -5.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.568 -4.559 -2.926 1.00 0.00 H new ATOM 0 HH2 TRP A 25 2.626 -4.397 -4.307 1.00 0.00 H new ATOM 391 N CYS A 26 1.188 -11.848 -0.393 1.00 0.00 N ATOM 392 CA CYS A 26 2.362 -12.696 -0.041 1.00 0.00 C ATOM 393 C CYS A 26 2.383 -13.940 -0.928 1.00 0.00 C ATOM 394 O CYS A 26 1.677 -14.031 -1.913 1.00 0.00 O ATOM 395 CB CYS A 26 2.249 -13.127 1.423 1.00 0.00 C ATOM 396 SG CYS A 26 3.560 -12.343 2.391 1.00 0.00 S ATOM 0 H CYS A 26 0.335 -12.359 -0.622 1.00 0.00 H new ATOM 0 HA CYS A 26 3.279 -12.126 -0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.273 -12.847 1.820 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.326 -14.212 1.500 1.00 0.00 H new ATOM 401 N ASN A 27 3.188 -14.902 -0.578 1.00 0.00 N ATOM 402 CA ASN A 27 3.263 -16.152 -1.384 1.00 0.00 C ATOM 403 C ASN A 27 2.702 -17.316 -0.564 1.00 0.00 C ATOM 404 O ASN A 27 2.828 -18.466 -0.935 1.00 0.00 O ATOM 405 CB ASN A 27 4.722 -16.441 -1.732 1.00 0.00 C ATOM 406 CG ASN A 27 4.809 -16.983 -3.160 1.00 0.00 C ATOM 407 OD1 ASN A 27 5.122 -18.139 -3.366 1.00 0.00 O ATOM 408 ND2 ASN A 27 4.545 -16.191 -4.162 1.00 0.00 N ATOM 0 H ASN A 27 3.801 -14.877 0.237 1.00 0.00 H new ATOM 0 HA ASN A 27 2.683 -16.033 -2.299 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.316 -15.532 -1.640 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.137 -17.165 -1.031 1.00 0.00 H new ATOM 0 HD21 ASN A 27 4.601 -16.542 -5.118 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.282 -15.221 -3.990 1.00 0.00 H new ATOM 415 N ALA A 28 2.088 -17.016 0.550 1.00 0.00 N ATOM 416 CA ALA A 28 1.509 -18.085 1.419 1.00 0.00 C ATOM 417 C ALA A 28 2.590 -18.662 2.322 1.00 0.00 C ATOM 418 O ALA A 28 2.318 -19.427 3.227 1.00 0.00 O ATOM 419 CB ALA A 28 0.901 -19.195 0.556 1.00 0.00 C ATOM 0 H ALA A 28 1.961 -16.066 0.899 1.00 0.00 H new ATOM 0 HA ALA A 28 0.724 -17.650 2.037 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.482 -19.968 1.200 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.112 -18.778 -0.070 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.675 -19.629 -0.076 1.00 0.00 H new ATOM 425 N TRP A 29 3.810 -18.307 2.081 1.00 0.00 N ATOM 426 CA TRP A 29 4.918 -18.833 2.916 1.00 0.00 C ATOM 427 C TRP A 29 5.989 -17.754 3.102 1.00 0.00 C ATOM 428 O TRP A 29 7.147 -18.051 3.320 1.00 0.00 O ATOM 429 CB TRP A 29 5.522 -20.044 2.226 1.00 0.00 C ATOM 430 CG TRP A 29 4.640 -21.228 2.434 1.00 0.00 C ATOM 431 CD1 TRP A 29 3.384 -21.396 1.951 1.00 0.00 C ATOM 432 CD2 TRP A 29 4.951 -22.412 3.185 1.00 0.00 C ATOM 433 NE1 TRP A 29 2.913 -22.630 2.373 1.00 0.00 N ATOM 434 CE2 TRP A 29 3.852 -23.294 3.140 1.00 0.00 C ATOM 435 CE3 TRP A 29 6.087 -22.786 3.892 1.00 0.00 C ATOM 436 CZ2 TRP A 29 3.888 -24.530 3.791 1.00 0.00 C ATOM 437 CZ3 TRP A 29 6.140 -24.025 4.554 1.00 0.00 C ATOM 438 CH2 TRP A 29 5.040 -24.897 4.504 1.00 0.00 C ATOM 0 H TRP A 29 4.093 -17.670 1.336 1.00 0.00 H new ATOM 0 HA TRP A 29 4.535 -19.119 3.896 1.00 0.00 H new ATOM 0 HB2 TRP A 29 5.639 -19.847 1.160 1.00 0.00 H new ATOM 0 HB3 TRP A 29 6.517 -20.244 2.624 1.00 0.00 H new ATOM 0 HD1 TRP A 29 2.842 -20.688 1.341 1.00 0.00 H new ATOM 0 HE1 TRP A 29 1.990 -23.001 2.146 1.00 0.00 H new ATOM 0 HE3 TRP A 29 6.936 -22.120 3.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 3.039 -25.196 3.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 7.027 -24.307 5.102 1.00 0.00 H new ATOM 0 HH2 TRP A 29 5.081 -25.848 5.013 1.00 0.00 H new ATOM 449 N CYS A 30 5.614 -16.503 3.017 1.00 0.00 N ATOM 450 CA CYS A 30 6.609 -15.399 3.188 1.00 0.00 C ATOM 451 C CYS A 30 7.036 -15.236 4.654 1.00 0.00 C ATOM 452 O CYS A 30 7.423 -14.160 5.060 1.00 0.00 O ATOM 453 CB CYS A 30 6.004 -14.085 2.714 1.00 0.00 C ATOM 454 SG CYS A 30 4.363 -13.869 3.442 1.00 0.00 S ATOM 0 H CYS A 30 4.658 -16.197 2.836 1.00 0.00 H new ATOM 0 HA CYS A 30 7.487 -15.658 2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.650 -13.254 2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.933 -14.078 1.626 1.00 0.00 H new ATOM 459 N SER A 31 6.973 -16.267 5.452 1.00 0.00 N ATOM 460 CA SER A 31 7.383 -16.124 6.879 1.00 0.00 C ATOM 461 C SER A 31 8.692 -15.335 6.937 1.00 0.00 C ATOM 462 O SER A 31 9.765 -15.879 6.770 1.00 0.00 O ATOM 463 CB SER A 31 7.589 -17.508 7.493 1.00 0.00 C ATOM 464 OG SER A 31 7.834 -17.371 8.888 1.00 0.00 O ATOM 0 H SER A 31 6.657 -17.198 5.180 1.00 0.00 H new ATOM 0 HA SER A 31 6.609 -15.599 7.438 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.708 -18.128 7.326 1.00 0.00 H new ATOM 0 HB3 SER A 31 8.428 -18.011 7.012 1.00 0.00 H new ATOM 0 HG SER A 31 7.965 -18.257 9.286 1.00 0.00 H new ATOM 470 N SER A 32 8.604 -14.051 7.150 1.00 0.00 N ATOM 471 CA SER A 32 9.833 -13.215 7.192 1.00 0.00 C ATOM 472 C SER A 32 10.752 -13.620 6.051 1.00 0.00 C ATOM 473 O SER A 32 11.706 -14.354 6.222 1.00 0.00 O ATOM 474 CB SER A 32 10.558 -13.401 8.511 1.00 0.00 C ATOM 475 OG SER A 32 9.660 -13.934 9.476 1.00 0.00 O ATOM 0 H SER A 32 7.731 -13.545 7.297 1.00 0.00 H new ATOM 0 HA SER A 32 9.551 -12.167 7.092 1.00 0.00 H new ATOM 0 HB2 SER A 32 11.407 -14.072 8.380 1.00 0.00 H new ATOM 0 HB3 SER A 32 10.956 -12.447 8.857 1.00 0.00 H new ATOM 0 HG SER A 32 10.129 -14.056 10.328 1.00 0.00 H new ATOM 481 N ARG A 33 10.459 -13.138 4.890 1.00 0.00 N ATOM 482 CA ARG A 33 11.291 -13.468 3.698 1.00 0.00 C ATOM 483 C ARG A 33 11.423 -12.229 2.812 1.00 0.00 C ATOM 484 O ARG A 33 12.421 -11.538 2.836 1.00 0.00 O ATOM 485 CB ARG A 33 10.622 -14.592 2.905 1.00 0.00 C ATOM 486 CG ARG A 33 11.008 -15.945 3.506 1.00 0.00 C ATOM 487 CD ARG A 33 11.235 -16.955 2.380 1.00 0.00 C ATOM 488 NE ARG A 33 12.106 -16.347 1.335 1.00 0.00 N ATOM 489 CZ ARG A 33 11.847 -16.544 0.072 1.00 0.00 C ATOM 490 NH1 ARG A 33 10.895 -15.869 -0.512 1.00 0.00 N ATOM 491 NH2 ARG A 33 12.539 -17.417 -0.607 1.00 0.00 N ATOM 0 H ARG A 33 9.669 -12.520 4.704 1.00 0.00 H new ATOM 0 HA ARG A 33 12.280 -13.791 4.023 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.539 -14.470 2.925 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.929 -14.546 1.860 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.912 -15.844 4.106 1.00 0.00 H new ATOM 0 HG3 ARG A 33 10.221 -16.297 4.172 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.700 -17.858 2.775 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.280 -17.252 1.945 1.00 0.00 H new ATOM 0 HE ARG A 33 12.906 -15.776 1.608 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.353 -15.187 0.019 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.693 -16.023 -1.500 1.00 0.00 H new ATOM 0 HH21 ARG A 33 13.282 -17.945 -0.150 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.337 -17.571 -1.595 1.00 0.00 H new ATOM 505 N GLY A 34 10.419 -11.944 2.026 1.00 0.00 N ATOM 506 CA GLY A 34 10.484 -10.751 1.137 1.00 0.00 C ATOM 507 C GLY A 34 9.071 -10.342 0.723 1.00 0.00 C ATOM 508 O GLY A 34 8.773 -10.198 -0.447 1.00 0.00 O ATOM 0 H GLY A 34 9.558 -12.486 1.962 1.00 0.00 H new ATOM 0 HA2 GLY A 34 10.975 -9.926 1.654 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.082 -10.975 0.254 1.00 0.00 H new ATOM 512 N LYS A 35 8.199 -10.147 1.674 1.00 0.00 N ATOM 513 CA LYS A 35 6.805 -9.742 1.336 1.00 0.00 C ATOM 514 C LYS A 35 6.844 -8.644 0.273 1.00 0.00 C ATOM 515 O LYS A 35 7.714 -7.796 0.274 1.00 0.00 O ATOM 516 CB LYS A 35 6.114 -9.208 2.594 1.00 0.00 C ATOM 517 CG LYS A 35 6.298 -10.207 3.738 1.00 0.00 C ATOM 518 CD LYS A 35 7.412 -9.721 4.669 1.00 0.00 C ATOM 519 CE LYS A 35 6.811 -8.860 5.781 1.00 0.00 C ATOM 520 NZ LYS A 35 7.716 -7.711 6.064 1.00 0.00 N ATOM 0 H LYS A 35 8.391 -10.251 2.670 1.00 0.00 H new ATOM 0 HA LYS A 35 6.254 -10.602 0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.534 -8.241 2.870 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.053 -9.051 2.401 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.367 -10.315 4.294 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.547 -11.190 3.339 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.938 -10.573 5.099 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.146 -9.145 4.105 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.827 -8.497 5.483 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.671 -9.457 6.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.307 -7.125 6.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.645 -8.067 6.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.828 -7.137 5.204 1.00 0.00 H new ATOM 534 N VAL A 36 5.905 -8.645 -0.632 1.00 0.00 N ATOM 535 CA VAL A 36 5.886 -7.595 -1.688 1.00 0.00 C ATOM 536 C VAL A 36 4.766 -6.613 -1.356 1.00 0.00 C ATOM 537 O VAL A 36 3.762 -6.544 -2.031 1.00 0.00 O ATOM 538 CB VAL A 36 5.626 -8.229 -3.062 1.00 0.00 C ATOM 539 CG1 VAL A 36 6.631 -7.679 -4.075 1.00 0.00 C ATOM 540 CG2 VAL A 36 5.773 -9.754 -2.981 1.00 0.00 C ATOM 0 H VAL A 36 5.150 -9.328 -0.686 1.00 0.00 H new ATOM 0 HA VAL A 36 6.847 -7.083 -1.722 1.00 0.00 H new ATOM 0 HB VAL A 36 4.611 -7.985 -3.376 1.00 0.00 H new ATOM 0 HG11 VAL A 36 6.447 -8.129 -5.051 1.00 0.00 H new ATOM 0 HG12 VAL A 36 6.520 -6.597 -4.147 1.00 0.00 H new ATOM 0 HG13 VAL A 36 7.643 -7.919 -3.750 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.586 -10.190 -3.962 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.783 -10.006 -2.659 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.054 -10.151 -2.264 1.00 0.00 H new ATOM 550 N LEU A 37 4.913 -5.885 -0.289 1.00 0.00 N ATOM 551 CA LEU A 37 3.854 -4.943 0.131 1.00 0.00 C ATOM 552 C LEU A 37 4.267 -3.497 -0.170 1.00 0.00 C ATOM 553 O LEU A 37 5.246 -3.003 0.344 1.00 0.00 O ATOM 554 CB LEU A 37 3.676 -5.115 1.635 1.00 0.00 C ATOM 555 CG LEU A 37 2.980 -6.449 1.983 1.00 0.00 C ATOM 556 CD1 LEU A 37 2.870 -7.385 0.767 1.00 0.00 C ATOM 557 CD2 LEU A 37 3.784 -7.160 3.071 1.00 0.00 C ATOM 0 H LEU A 37 5.734 -5.906 0.316 1.00 0.00 H new ATOM 0 HA LEU A 37 2.929 -5.148 -0.408 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.650 -5.075 2.123 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.089 -4.285 2.028 1.00 0.00 H new ATOM 0 HG LEU A 37 1.971 -6.215 2.322 1.00 0.00 H new ATOM 0 HD11 LEU A 37 2.374 -8.309 1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.291 -6.897 -0.017 1.00 0.00 H new ATOM 0 HD13 LEU A 37 3.868 -7.613 0.392 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.300 -8.103 3.323 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.793 -7.356 2.709 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.833 -6.529 3.958 1.00 0.00 H new ATOM 569 N GLU A 38 3.515 -2.814 -0.989 1.00 0.00 N ATOM 570 CA GLU A 38 3.851 -1.396 -1.307 1.00 0.00 C ATOM 571 C GLU A 38 2.580 -0.550 -1.247 1.00 0.00 C ATOM 572 O GLU A 38 1.500 -1.017 -1.551 1.00 0.00 O ATOM 573 CB GLU A 38 4.447 -1.304 -2.712 1.00 0.00 C ATOM 574 CG GLU A 38 3.391 -1.698 -3.745 1.00 0.00 C ATOM 575 CD GLU A 38 4.041 -2.542 -4.844 1.00 0.00 C ATOM 576 OE1 GLU A 38 4.693 -3.517 -4.507 1.00 0.00 O ATOM 577 OE2 GLU A 38 3.876 -2.199 -6.003 1.00 0.00 O ATOM 0 H GLU A 38 2.682 -3.176 -1.452 1.00 0.00 H new ATOM 0 HA GLU A 38 4.577 -1.029 -0.582 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.797 -0.290 -2.904 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.313 -1.961 -2.794 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.590 -2.261 -3.265 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.939 -0.805 -4.177 1.00 0.00 H new ATOM 584 N PHE A 39 2.697 0.694 -0.878 1.00 0.00 N ATOM 585 CA PHE A 39 1.498 1.562 -0.825 1.00 0.00 C ATOM 586 C PHE A 39 1.659 2.660 -1.873 1.00 0.00 C ATOM 587 O PHE A 39 2.726 3.219 -2.033 1.00 0.00 O ATOM 588 CB PHE A 39 1.355 2.174 0.571 1.00 0.00 C ATOM 589 CG PHE A 39 1.672 1.127 1.613 1.00 0.00 C ATOM 590 CD1 PHE A 39 1.394 -0.223 1.356 1.00 0.00 C ATOM 591 CD2 PHE A 39 2.246 1.501 2.836 1.00 0.00 C ATOM 592 CE1 PHE A 39 1.689 -1.197 2.319 1.00 0.00 C ATOM 593 CE2 PHE A 39 2.543 0.526 3.799 1.00 0.00 C ATOM 594 CZ PHE A 39 2.263 -0.823 3.540 1.00 0.00 C ATOM 0 H PHE A 39 3.573 1.144 -0.611 1.00 0.00 H new ATOM 0 HA PHE A 39 0.600 0.980 -1.032 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.028 3.025 0.678 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.342 2.549 0.713 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.952 -0.513 0.414 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.460 2.540 3.037 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.474 -2.236 2.119 1.00 0.00 H new ATOM 0 HE2 PHE A 39 2.987 0.814 4.740 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.490 -1.574 4.282 1.00 0.00 H new ATOM 604 N GLY A 40 0.627 2.960 -2.607 1.00 0.00 N ATOM 605 CA GLY A 40 0.761 4.006 -3.658 1.00 0.00 C ATOM 606 C GLY A 40 -0.281 5.101 -3.459 1.00 0.00 C ATOM 607 O GLY A 40 -0.668 5.418 -2.350 1.00 0.00 O ATOM 0 H GLY A 40 -0.295 2.532 -2.527 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.761 4.438 -3.624 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.641 3.557 -4.644 1.00 0.00 H new ATOM 611 N CYS A 41 -0.737 5.684 -4.533 1.00 0.00 N ATOM 612 CA CYS A 41 -1.742 6.759 -4.425 1.00 0.00 C ATOM 613 C CYS A 41 -3.111 6.193 -4.730 1.00 0.00 C ATOM 614 O CYS A 41 -3.258 5.150 -5.335 1.00 0.00 O ATOM 615 CB CYS A 41 -1.422 7.860 -5.434 1.00 0.00 C ATOM 616 SG CYS A 41 -2.704 9.137 -5.382 1.00 0.00 S ATOM 0 H CYS A 41 -0.450 5.455 -5.484 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.726 7.171 -3.416 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.450 8.299 -5.210 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.357 7.438 -6.437 1.00 0.00 H new ATOM 621 N ALA A 42 -4.108 6.882 -4.307 1.00 0.00 N ATOM 622 CA ALA A 42 -5.495 6.413 -4.549 1.00 0.00 C ATOM 623 C ALA A 42 -6.484 7.553 -4.320 1.00 0.00 C ATOM 624 O ALA A 42 -6.119 8.666 -3.991 1.00 0.00 O ATOM 625 CB ALA A 42 -5.815 5.261 -3.593 1.00 0.00 C ATOM 0 H ALA A 42 -4.031 7.762 -3.797 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.580 6.072 -5.581 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.833 4.915 -3.769 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.118 4.441 -3.765 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.722 5.606 -2.563 1.00 0.00 H new ATOM 631 N ALA A 43 -7.738 7.263 -4.495 1.00 0.00 N ATOM 632 CA ALA A 43 -8.797 8.286 -4.298 1.00 0.00 C ATOM 633 C ALA A 43 -9.561 7.965 -3.012 1.00 0.00 C ATOM 634 O ALA A 43 -9.842 8.833 -2.210 1.00 0.00 O ATOM 635 CB ALA A 43 -9.759 8.253 -5.487 1.00 0.00 C ATOM 0 H ALA A 43 -8.081 6.343 -4.771 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.350 9.277 -4.223 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -10.538 9.003 -5.346 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.211 8.467 -6.404 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.215 7.265 -5.559 1.00 0.00 H new ATOM 641 N THR A 44 -9.893 6.718 -2.809 1.00 0.00 N ATOM 642 CA THR A 44 -10.629 6.326 -1.577 1.00 0.00 C ATOM 643 C THR A 44 -10.265 4.884 -1.217 1.00 0.00 C ATOM 644 O THR A 44 -10.001 4.069 -2.079 1.00 0.00 O ATOM 645 CB THR A 44 -12.135 6.427 -1.828 1.00 0.00 C ATOM 646 OG1 THR A 44 -12.832 5.778 -0.774 1.00 0.00 O ATOM 647 CG2 THR A 44 -12.480 5.757 -3.160 1.00 0.00 C ATOM 0 H THR A 44 -9.684 5.951 -3.449 1.00 0.00 H new ATOM 0 HA THR A 44 -10.356 6.990 -0.757 1.00 0.00 H new ATOM 0 HB THR A 44 -12.428 7.476 -1.867 1.00 0.00 H new ATOM 0 HG1 THR A 44 -13.797 5.843 -0.931 1.00 0.00 H new ATOM 0 HG21 THR A 44 -13.553 5.830 -3.337 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.944 6.256 -3.968 1.00 0.00 H new ATOM 0 HG23 THR A 44 -12.189 4.707 -3.125 1.00 0.00 H new ATOM 655 N CYS A 45 -10.239 4.567 0.051 1.00 0.00 N ATOM 656 CA CYS A 45 -9.891 3.198 0.491 1.00 0.00 C ATOM 657 C CYS A 45 -10.478 2.161 -0.483 1.00 0.00 C ATOM 658 O CYS A 45 -11.680 1.991 -0.533 1.00 0.00 O ATOM 659 CB CYS A 45 -10.474 2.980 1.885 1.00 0.00 C ATOM 660 SG CYS A 45 -9.829 1.443 2.584 1.00 0.00 S ATOM 0 H CYS A 45 -10.449 5.217 0.809 1.00 0.00 H new ATOM 0 HA CYS A 45 -8.808 3.080 0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -10.219 3.820 2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -11.562 2.938 1.832 1.00 0.00 H new ATOM 665 N PRO A 46 -9.626 1.500 -1.240 1.00 0.00 N ATOM 666 CA PRO A 46 -10.067 0.490 -2.217 1.00 0.00 C ATOM 667 C PRO A 46 -10.336 -0.850 -1.525 1.00 0.00 C ATOM 668 O PRO A 46 -9.945 -1.066 -0.395 1.00 0.00 O ATOM 669 CB PRO A 46 -8.882 0.376 -3.177 1.00 0.00 C ATOM 670 CG PRO A 46 -7.639 0.876 -2.403 1.00 0.00 C ATOM 671 CD PRO A 46 -8.158 1.688 -1.202 1.00 0.00 C ATOM 0 HA PRO A 46 -10.995 0.762 -2.720 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.746 -0.655 -3.505 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.049 0.976 -4.072 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.029 0.037 -2.068 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.008 1.493 -3.043 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.735 1.327 -0.265 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.889 2.741 -1.288 1.00 0.00 H new ATOM 679 N SER A 47 -10.998 -1.751 -2.198 1.00 0.00 N ATOM 680 CA SER A 47 -11.290 -3.076 -1.584 1.00 0.00 C ATOM 681 C SER A 47 -10.992 -4.185 -2.596 1.00 0.00 C ATOM 682 O SER A 47 -11.876 -4.674 -3.271 1.00 0.00 O ATOM 683 CB SER A 47 -12.763 -3.138 -1.180 1.00 0.00 C ATOM 684 OG SER A 47 -12.922 -4.075 -0.123 1.00 0.00 O ATOM 0 H SER A 47 -11.349 -1.626 -3.147 1.00 0.00 H new ATOM 0 HA SER A 47 -10.665 -3.212 -0.701 1.00 0.00 H new ATOM 0 HB2 SER A 47 -13.107 -2.153 -0.863 1.00 0.00 H new ATOM 0 HB3 SER A 47 -13.374 -3.429 -2.034 1.00 0.00 H new ATOM 0 HG SER A 47 -13.865 -4.116 0.139 1.00 0.00 H new ATOM 690 N VAL A 48 -9.755 -4.584 -2.707 1.00 0.00 N ATOM 691 CA VAL A 48 -9.404 -5.660 -3.675 1.00 0.00 C ATOM 692 C VAL A 48 -9.139 -6.962 -2.916 1.00 0.00 C ATOM 693 O VAL A 48 -8.680 -6.952 -1.791 1.00 0.00 O ATOM 694 CB VAL A 48 -8.163 -5.256 -4.455 1.00 0.00 C ATOM 695 CG1 VAL A 48 -7.601 -6.467 -5.203 1.00 0.00 C ATOM 696 CG2 VAL A 48 -8.528 -4.160 -5.459 1.00 0.00 C ATOM 0 H VAL A 48 -8.973 -4.211 -2.169 1.00 0.00 H new ATOM 0 HA VAL A 48 -10.231 -5.811 -4.369 1.00 0.00 H new ATOM 0 HB VAL A 48 -7.409 -4.882 -3.762 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -6.712 -6.170 -5.760 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -7.338 -7.246 -4.488 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -8.352 -6.848 -5.895 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -7.639 -3.869 -6.019 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -9.285 -4.535 -6.148 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -8.920 -3.294 -4.926 1.00 0.00 H new ATOM 706 N ASN A 49 -9.429 -8.083 -3.517 1.00 0.00 N ATOM 707 CA ASN A 49 -9.202 -9.372 -2.828 1.00 0.00 C ATOM 708 C ASN A 49 -8.379 -10.308 -3.718 1.00 0.00 C ATOM 709 O ASN A 49 -8.299 -11.493 -3.470 1.00 0.00 O ATOM 710 CB ASN A 49 -10.549 -10.019 -2.516 1.00 0.00 C ATOM 711 CG ASN A 49 -10.364 -11.094 -1.442 1.00 0.00 C ATOM 712 OD1 ASN A 49 -9.288 -11.248 -0.900 1.00 0.00 O ATOM 713 ND2 ASN A 49 -11.377 -11.846 -1.110 1.00 0.00 N ATOM 0 H ASN A 49 -9.814 -8.156 -4.459 1.00 0.00 H new ATOM 0 HA ASN A 49 -8.655 -9.192 -1.903 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -11.256 -9.264 -2.172 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -10.970 -10.461 -3.419 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -11.266 -12.564 -0.394 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -12.280 -11.716 -1.566 1.00 0.00 H new ATOM 720 N THR A 50 -7.766 -9.788 -4.748 1.00 0.00 N ATOM 721 CA THR A 50 -6.945 -10.657 -5.644 1.00 0.00 C ATOM 722 C THR A 50 -5.671 -11.075 -4.911 1.00 0.00 C ATOM 723 O THR A 50 -4.626 -10.480 -5.085 1.00 0.00 O ATOM 724 CB THR A 50 -6.576 -9.878 -6.909 1.00 0.00 C ATOM 725 OG1 THR A 50 -7.458 -8.775 -7.058 1.00 0.00 O ATOM 726 CG2 THR A 50 -6.691 -10.794 -8.128 1.00 0.00 C ATOM 0 H THR A 50 -7.797 -8.802 -5.008 1.00 0.00 H new ATOM 0 HA THR A 50 -7.515 -11.544 -5.919 1.00 0.00 H new ATOM 0 HB THR A 50 -5.551 -9.516 -6.826 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.222 -8.274 -7.867 1.00 0.00 H new ATOM 0 HG21 THR A 50 -6.428 -10.237 -9.027 1.00 0.00 H new ATOM 0 HG22 THR A 50 -6.013 -11.639 -8.013 1.00 0.00 H new ATOM 0 HG23 THR A 50 -7.715 -11.159 -8.214 1.00 0.00 H new ATOM 734 N GLY A 51 -5.745 -12.087 -4.084 1.00 0.00 N ATOM 735 CA GLY A 51 -4.533 -12.525 -3.335 1.00 0.00 C ATOM 736 C GLY A 51 -3.795 -11.291 -2.812 1.00 0.00 C ATOM 737 O GLY A 51 -2.596 -11.307 -2.615 1.00 0.00 O ATOM 0 H GLY A 51 -6.590 -12.626 -3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.817 -13.173 -2.506 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.879 -13.107 -3.985 1.00 0.00 H new ATOM 741 N THR A 52 -4.505 -10.215 -2.600 1.00 0.00 N ATOM 742 CA THR A 52 -3.853 -8.974 -2.104 1.00 0.00 C ATOM 743 C THR A 52 -4.748 -8.307 -1.056 1.00 0.00 C ATOM 744 O THR A 52 -5.932 -8.129 -1.264 1.00 0.00 O ATOM 745 CB THR A 52 -3.651 -8.015 -3.280 1.00 0.00 C ATOM 746 OG1 THR A 52 -2.601 -8.499 -4.107 1.00 0.00 O ATOM 747 CG2 THR A 52 -3.290 -6.623 -2.756 1.00 0.00 C ATOM 0 H THR A 52 -5.511 -10.145 -2.750 1.00 0.00 H new ATOM 0 HA THR A 52 -2.891 -9.220 -1.654 1.00 0.00 H new ATOM 0 HB THR A 52 -4.573 -7.952 -3.858 1.00 0.00 H new ATOM 0 HG1 THR A 52 -2.932 -9.241 -4.656 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.147 -5.944 -3.596 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.096 -6.252 -2.123 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.369 -6.680 -2.175 1.00 0.00 H new ATOM 755 N GLU A 53 -4.196 -7.930 0.064 1.00 0.00 N ATOM 756 CA GLU A 53 -5.025 -7.269 1.107 1.00 0.00 C ATOM 757 C GLU A 53 -4.808 -5.755 1.039 1.00 0.00 C ATOM 758 O GLU A 53 -3.755 -5.258 1.378 1.00 0.00 O ATOM 759 CB GLU A 53 -4.616 -7.782 2.488 1.00 0.00 C ATOM 760 CG GLU A 53 -3.191 -7.325 2.798 1.00 0.00 C ATOM 761 CD GLU A 53 -2.486 -8.386 3.645 1.00 0.00 C ATOM 762 OE1 GLU A 53 -2.257 -9.469 3.132 1.00 0.00 O ATOM 763 OE2 GLU A 53 -2.189 -8.099 4.793 1.00 0.00 O ATOM 0 H GLU A 53 -3.211 -8.051 0.300 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.077 -7.496 0.936 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.303 -7.406 3.246 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.675 -8.870 2.516 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.641 -7.160 1.871 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.211 -6.374 3.330 1.00 0.00 H new ATOM 770 N ILE A 54 -5.791 -5.014 0.606 1.00 0.00 N ATOM 771 CA ILE A 54 -5.619 -3.542 0.522 1.00 0.00 C ATOM 772 C ILE A 54 -6.157 -2.909 1.807 1.00 0.00 C ATOM 773 O ILE A 54 -6.935 -3.501 2.527 1.00 0.00 O ATOM 774 CB ILE A 54 -6.373 -3.014 -0.720 1.00 0.00 C ATOM 775 CG1 ILE A 54 -5.364 -2.419 -1.703 1.00 0.00 C ATOM 776 CG2 ILE A 54 -7.394 -1.936 -0.334 1.00 0.00 C ATOM 777 CD1 ILE A 54 -5.693 -2.893 -3.120 1.00 0.00 C ATOM 0 H ILE A 54 -6.701 -5.365 0.309 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.566 -3.281 0.419 1.00 0.00 H new ATOM 0 HB ILE A 54 -6.908 -3.846 -1.177 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -5.393 -1.330 -1.656 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.353 -2.723 -1.432 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -7.908 -1.585 -1.229 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -8.121 -2.356 0.361 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -6.879 -1.101 0.140 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -4.974 -2.469 -3.821 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -5.642 -3.981 -3.161 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -6.698 -2.567 -3.389 1.00 0.00 H new ATOM 789 N LYS A 55 -5.751 -1.706 2.092 1.00 0.00 N ATOM 790 CA LYS A 55 -6.236 -1.030 3.318 1.00 0.00 C ATOM 791 C LYS A 55 -6.265 0.475 3.074 1.00 0.00 C ATOM 792 O LYS A 55 -5.810 0.959 2.050 1.00 0.00 O ATOM 793 CB LYS A 55 -5.296 -1.337 4.485 1.00 0.00 C ATOM 794 CG LYS A 55 -4.681 -2.726 4.302 1.00 0.00 C ATOM 795 CD LYS A 55 -3.923 -3.118 5.572 1.00 0.00 C ATOM 796 CE LYS A 55 -4.648 -4.275 6.264 1.00 0.00 C ATOM 797 NZ LYS A 55 -4.342 -4.254 7.722 1.00 0.00 N ATOM 0 H LYS A 55 -5.101 -1.162 1.525 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.236 -1.388 3.561 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.509 -0.585 4.538 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.843 -1.293 5.427 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -5.462 -3.457 4.091 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -4.005 -2.727 3.447 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.903 -3.411 5.323 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -3.854 -2.264 6.245 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -5.723 -4.190 6.106 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -4.336 -5.225 5.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.835 -5.040 8.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -3.317 -4.355 7.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.661 -3.352 8.131 1.00 0.00 H new ATOM 811 N CYS A 56 -6.788 1.219 4.009 1.00 0.00 N ATOM 812 CA CYS A 56 -6.854 2.696 3.840 1.00 0.00 C ATOM 813 C CYS A 56 -5.694 3.321 4.611 1.00 0.00 C ATOM 814 O CYS A 56 -5.465 3.019 5.765 1.00 0.00 O ATOM 815 CB CYS A 56 -8.183 3.239 4.391 1.00 0.00 C ATOM 816 SG CYS A 56 -9.421 1.915 4.505 1.00 0.00 S ATOM 0 H CYS A 56 -7.173 0.866 4.885 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.789 2.945 2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -8.022 3.678 5.375 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.553 4.034 3.744 1.00 0.00 H new ATOM 821 N CYS A 57 -4.945 4.173 3.972 1.00 0.00 N ATOM 822 CA CYS A 57 -3.782 4.798 4.654 1.00 0.00 C ATOM 823 C CYS A 57 -3.522 6.181 4.070 1.00 0.00 C ATOM 824 O CYS A 57 -3.843 6.461 2.931 1.00 0.00 O ATOM 825 CB CYS A 57 -2.555 3.916 4.432 1.00 0.00 C ATOM 826 SG CYS A 57 -1.119 4.652 5.246 1.00 0.00 S ATOM 0 H CYS A 57 -5.089 4.464 3.005 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.989 4.895 5.720 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.737 2.917 4.828 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.363 3.806 3.365 1.00 0.00 H new ATOM 831 N SER A 58 -2.939 7.048 4.843 1.00 0.00 N ATOM 832 CA SER A 58 -2.650 8.408 4.327 1.00 0.00 C ATOM 833 C SER A 58 -1.176 8.729 4.524 1.00 0.00 C ATOM 834 O SER A 58 -0.637 9.633 3.917 1.00 0.00 O ATOM 835 CB SER A 58 -3.511 9.436 5.062 1.00 0.00 C ATOM 836 OG SER A 58 -3.683 10.580 4.235 1.00 0.00 O ATOM 0 H SER A 58 -2.651 6.874 5.806 1.00 0.00 H new ATOM 0 HA SER A 58 -2.884 8.446 3.263 1.00 0.00 H new ATOM 0 HB2 SER A 58 -4.480 9.004 5.312 1.00 0.00 H new ATOM 0 HB3 SER A 58 -3.037 9.720 6.002 1.00 0.00 H new ATOM 0 HG SER A 58 -4.236 11.241 4.702 1.00 0.00 H new ATOM 842 N ALA A 59 -0.519 7.990 5.359 1.00 0.00 N ATOM 843 CA ALA A 59 0.930 8.247 5.590 1.00 0.00 C ATOM 844 C ALA A 59 1.551 7.023 6.263 1.00 0.00 C ATOM 845 O ALA A 59 1.597 5.948 5.697 1.00 0.00 O ATOM 846 CB ALA A 59 1.085 9.480 6.479 1.00 0.00 C ATOM 0 H ALA A 59 -0.916 7.218 5.894 1.00 0.00 H new ATOM 0 HA ALA A 59 1.438 8.429 4.643 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.144 9.673 6.652 1.00 0.00 H new ATOM 0 HB2 ALA A 59 0.634 10.342 5.987 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.588 9.305 7.433 1.00 0.00 H new ATOM 852 N ASP A 60 1.997 7.165 7.482 1.00 0.00 N ATOM 853 CA ASP A 60 2.572 6.006 8.203 1.00 0.00 C ATOM 854 C ASP A 60 1.475 5.451 9.096 1.00 0.00 C ATOM 855 O ASP A 60 1.719 4.902 10.152 1.00 0.00 O ATOM 856 CB ASP A 60 3.766 6.452 9.050 1.00 0.00 C ATOM 857 CG ASP A 60 4.524 5.221 9.553 1.00 0.00 C ATOM 858 OD1 ASP A 60 4.074 4.119 9.278 1.00 0.00 O ATOM 859 OD2 ASP A 60 5.540 5.400 10.203 1.00 0.00 O ATOM 0 H ASP A 60 1.985 8.039 8.007 1.00 0.00 H new ATOM 0 HA ASP A 60 2.925 5.248 7.503 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.429 7.084 8.459 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.423 7.051 9.894 1.00 0.00 H new ATOM 864 N LYS A 61 0.258 5.607 8.663 1.00 0.00 N ATOM 865 CA LYS A 61 -0.892 5.113 9.448 1.00 0.00 C ATOM 866 C LYS A 61 -1.480 3.887 8.752 1.00 0.00 C ATOM 867 O LYS A 61 -2.523 3.385 9.121 1.00 0.00 O ATOM 868 CB LYS A 61 -1.951 6.216 9.544 1.00 0.00 C ATOM 869 CG LYS A 61 -2.692 6.336 8.211 1.00 0.00 C ATOM 870 CD LYS A 61 -3.009 7.807 7.933 1.00 0.00 C ATOM 871 CE LYS A 61 -4.510 7.967 7.684 1.00 0.00 C ATOM 872 NZ LYS A 61 -5.248 7.791 8.967 1.00 0.00 N ATOM 0 H LYS A 61 0.013 6.063 7.784 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.568 4.840 10.452 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -2.656 5.988 10.344 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -1.479 7.166 9.796 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -2.082 5.926 7.406 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -3.613 5.754 8.241 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -2.702 8.422 8.779 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.447 8.154 7.066 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.717 8.952 7.265 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -4.849 7.232 6.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.230 8.112 8.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.242 6.786 9.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.787 8.351 9.712 1.00 0.00 H new ATOM 886 N CYS A 62 -0.812 3.403 7.741 1.00 0.00 N ATOM 887 CA CYS A 62 -1.324 2.212 7.013 1.00 0.00 C ATOM 888 C CYS A 62 -1.517 1.061 8.002 1.00 0.00 C ATOM 889 O CYS A 62 -2.573 0.463 8.075 1.00 0.00 O ATOM 890 CB CYS A 62 -0.322 1.790 5.931 1.00 0.00 C ATOM 891 SG CYS A 62 0.324 3.248 5.064 1.00 0.00 S ATOM 0 H CYS A 62 0.067 3.783 7.389 1.00 0.00 H new ATOM 0 HA CYS A 62 -2.276 2.459 6.543 1.00 0.00 H new ATOM 0 HB2 CYS A 62 0.499 1.235 6.384 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -0.806 1.121 5.220 1.00 0.00 H new ATOM 896 N ASN A 63 -0.506 0.743 8.764 1.00 0.00 N ATOM 897 CA ASN A 63 -0.628 -0.364 9.743 1.00 0.00 C ATOM 898 C ASN A 63 -0.189 0.127 11.125 1.00 0.00 C ATOM 899 O ASN A 63 0.938 -0.067 11.533 1.00 0.00 O ATOM 900 CB ASN A 63 0.270 -1.519 9.306 1.00 0.00 C ATOM 901 CG ASN A 63 1.690 -1.003 9.072 1.00 0.00 C ATOM 902 OD1 ASN A 63 2.003 0.122 9.410 1.00 0.00 O ATOM 903 ND2 ASN A 63 2.570 -1.781 8.502 1.00 0.00 N ATOM 0 H ASN A 63 0.402 1.207 8.747 1.00 0.00 H new ATOM 0 HA ASN A 63 -1.664 -0.700 9.790 1.00 0.00 H new ATOM 0 HB2 ASN A 63 0.276 -2.297 10.069 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -0.119 -1.970 8.393 1.00 0.00 H new ATOM 0 HD21 ASN A 63 3.519 -1.445 8.341 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.308 -2.725 8.218 1.00 0.00 H new ATOM 910 N THR A 64 -1.070 0.762 11.849 1.00 0.00 N ATOM 911 CA THR A 64 -0.699 1.263 13.201 1.00 0.00 C ATOM 912 C THR A 64 -1.759 0.842 14.220 1.00 0.00 C ATOM 913 O THR A 64 -2.937 1.069 14.027 1.00 0.00 O ATOM 914 CB THR A 64 -0.597 2.783 13.170 1.00 0.00 C ATOM 915 OG1 THR A 64 -0.868 3.252 11.857 1.00 0.00 O ATOM 916 CG2 THR A 64 0.817 3.176 13.579 1.00 0.00 C ATOM 0 H THR A 64 -2.030 0.955 11.562 1.00 0.00 H new ATOM 0 HA THR A 64 0.263 0.839 13.489 1.00 0.00 H new ATOM 0 HB THR A 64 -1.320 3.225 13.856 1.00 0.00 H new ATOM 0 HG1 THR A 64 -0.084 3.103 11.288 1.00 0.00 H new ATOM 0 HG21 THR A 64 0.912 4.262 13.563 1.00 0.00 H new ATOM 0 HG22 THR A 64 1.020 2.808 14.585 1.00 0.00 H new ATOM 0 HG23 THR A 64 1.532 2.739 12.882 1.00 0.00 H new ATOM 924 N TYR A 65 -1.343 0.244 15.307 1.00 0.00 N ATOM 925 CA TYR A 65 -2.306 -0.191 16.358 1.00 0.00 C ATOM 926 C TYR A 65 -3.602 -0.693 15.706 1.00 0.00 C ATOM 927 O TYR A 65 -4.597 0.006 15.688 1.00 0.00 O ATOM 928 CB TYR A 65 -2.591 1.003 17.271 1.00 0.00 C ATOM 929 CG TYR A 65 -3.886 0.795 18.024 1.00 0.00 C ATOM 930 CD1 TYR A 65 -3.970 -0.194 19.013 1.00 0.00 C ATOM 931 CD2 TYR A 65 -5.003 1.590 17.730 1.00 0.00 C ATOM 932 CE1 TYR A 65 -5.171 -0.387 19.710 1.00 0.00 C ATOM 933 CE2 TYR A 65 -6.203 1.396 18.427 1.00 0.00 C ATOM 934 CZ TYR A 65 -6.287 0.408 19.417 1.00 0.00 C ATOM 935 OH TYR A 65 -7.470 0.218 20.103 1.00 0.00 O ATOM 0 H TYR A 65 -0.365 0.037 15.511 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.884 -1.009 16.943 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -1.770 1.134 17.976 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -2.650 1.916 16.678 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.110 -0.807 19.238 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -4.938 2.351 16.967 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.236 -1.149 20.473 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -7.064 2.008 18.201 1.00 0.00 H new ATOM 0 HH TYR A 65 -8.142 0.853 19.778 1.00 0.00 H new ATOM 945 N PRO A 66 -3.548 -1.893 15.186 1.00 0.00 N ATOM 946 CA PRO A 66 -4.702 -2.523 14.524 1.00 0.00 C ATOM 947 C PRO A 66 -5.689 -3.057 15.565 1.00 0.00 C ATOM 948 O PRO A 66 -5.579 -4.220 15.916 1.00 0.00 O ATOM 949 CB PRO A 66 -4.075 -3.670 13.726 1.00 0.00 C ATOM 950 CG PRO A 66 -2.722 -3.984 14.405 1.00 0.00 C ATOM 951 CD PRO A 66 -2.332 -2.732 15.212 1.00 0.00 C ATOM 952 OXT PRO A 66 -6.539 -2.294 15.994 1.00 0.00 O ATOM 0 HA PRO A 66 -5.267 -1.833 13.897 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -4.724 -4.546 13.729 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -3.930 -3.385 12.684 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -2.808 -4.853 15.057 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -1.960 -4.218 13.661 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -2.046 -2.988 16.232 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -1.483 -2.217 14.763 1.00 0.00 H new TER 960 PRO A 66