USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 463 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 63 ASN : amide:sc= 1.13 K(o=2.3,f=-3.4!) USER MOD Set 1.2: A 64 SER OG : rot 65:sc= 1.2 USER MOD Set 2.1: A 6 SER OG : rot 20:sc= 1.2 USER MOD Set 2.2: A 32 HIS :FLIP no HE2:sc= 0.42 F(o=-1.3,f=1.6) USER MOD Set 3.1: A 5 LYS NZ :NH3+ -118:sc= 0 (180deg=-0.112) USER MOD Set 3.2: A 54 HIS : no HD1:sc= -0.197 K(o=-0.2,f=-2.2!) USER MOD Single : A 1 GLY N :NH3+ -126:sc= 0.0597 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00602 USER MOD Single : A 15 THR OG1 : rot 170:sc=-0.00194 USER MOD Single : A 17 SER OG : rot 180:sc= 0.233 USER MOD Single : A 18 GLN : amide:sc= -0.363 X(o=-0.36,f=-0.36) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 101:sc= 1.22 USER MOD Single : A 37 LYS NZ :NH3+ -147:sc= 0.605 (180deg=0.11) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.109 X(o=-0.11,f=0) USER MOD Single : A 47 GLN : amide:sc= 0.119 X(o=0.12,f=-0.22) USER MOD Single : A 49 GLN : amide:sc= 0.104 X(o=0.1,f=-0.2) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 167:sc= 0.384 (180deg=0.18) USER MOD Single : A 58 TYR OH : rot -174:sc= 0.45 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.977 -5.410 13.448 1.00 0.00 N ATOM 2 CA GLY A 1 -5.907 -6.434 13.553 1.00 0.00 C ATOM 3 C GLY A 1 -5.664 -6.842 14.973 1.00 0.00 C ATOM 4 O GLY A 1 -6.425 -6.531 15.885 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.704 -5.735 12.779 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.408 -5.261 14.383 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.569 -4.515 13.109 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.183 -7.310 12.966 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.985 -6.041 13.125 1.00 0.00 H new ATOM 10 N ASP A 2 -4.542 -7.530 15.221 1.00 0.00 N ATOM 11 CA ASP A 2 -4.139 -7.975 16.543 1.00 0.00 C ATOM 12 C ASP A 2 -2.638 -8.218 16.517 1.00 0.00 C ATOM 13 O ASP A 2 -2.149 -9.345 16.557 1.00 0.00 O ATOM 14 CB ASP A 2 -4.834 -9.292 17.002 1.00 0.00 C ATOM 15 CG ASP A 2 -6.281 -9.081 17.408 1.00 0.00 C ATOM 16 OD1 ASP A 2 -7.253 -9.502 16.808 1.00 0.00 O ATOM 17 OD2 ASP A 2 -6.417 -8.382 18.582 1.00 0.00 O ATOM 0 H ASP A 2 -3.883 -7.793 14.488 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.432 -7.197 17.248 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.791 -10.022 16.193 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.283 -9.715 17.842 1.00 0.00 H new ATOM 23 N ASP A 3 -1.872 -7.115 16.447 1.00 0.00 N ATOM 24 CA ASP A 3 -0.424 -7.041 16.523 1.00 0.00 C ATOM 25 C ASP A 3 0.384 -7.913 15.575 1.00 0.00 C ATOM 26 O ASP A 3 1.525 -8.286 15.842 1.00 0.00 O ATOM 27 CB ASP A 3 0.047 -7.201 17.983 1.00 0.00 C ATOM 28 CG ASP A 3 -0.142 -5.899 18.723 1.00 0.00 C ATOM 29 OD1 ASP A 3 -0.622 -4.882 18.257 1.00 0.00 O ATOM 30 OD2 ASP A 3 0.401 -5.913 19.984 1.00 0.00 O ATOM 0 H ASP A 3 -2.290 -6.192 16.327 1.00 0.00 H new ATOM 0 HA ASP A 3 -0.203 -6.040 16.151 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -0.518 -7.994 18.473 1.00 0.00 H new ATOM 0 HB3 ASP A 3 1.096 -7.495 18.007 1.00 0.00 H new ATOM 36 N VAL A 4 -0.154 -8.162 14.384 1.00 0.00 N ATOM 37 CA VAL A 4 0.577 -8.723 13.262 1.00 0.00 C ATOM 38 C VAL A 4 0.945 -7.565 12.351 1.00 0.00 C ATOM 39 O VAL A 4 0.185 -6.607 12.199 1.00 0.00 O ATOM 40 CB VAL A 4 -0.226 -9.781 12.506 1.00 0.00 C ATOM 41 CG1 VAL A 4 0.633 -10.534 11.472 1.00 0.00 C ATOM 42 CG2 VAL A 4 -0.770 -10.807 13.516 1.00 0.00 C ATOM 0 H VAL A 4 -1.134 -7.973 14.172 1.00 0.00 H new ATOM 0 HA VAL A 4 1.466 -9.239 13.626 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.031 -9.270 11.977 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.019 -11.275 10.960 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.030 -9.826 10.744 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.458 -11.034 11.979 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.345 -11.568 12.988 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.062 -11.279 14.039 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.412 -10.302 14.237 1.00 0.00 H new ATOM 52 N LYS A 5 2.125 -7.602 11.704 1.00 0.00 N ATOM 53 CA LYS A 5 2.566 -6.638 10.704 1.00 0.00 C ATOM 54 C LYS A 5 2.071 -7.059 9.326 1.00 0.00 C ATOM 55 O LYS A 5 2.693 -6.913 8.275 1.00 0.00 O ATOM 56 CB LYS A 5 4.097 -6.451 10.770 1.00 0.00 C ATOM 57 CG LYS A 5 4.602 -5.015 10.531 1.00 0.00 C ATOM 58 CD LYS A 5 4.408 -4.489 9.098 1.00 0.00 C ATOM 59 CE LYS A 5 5.087 -3.142 8.811 1.00 0.00 C ATOM 60 NZ LYS A 5 6.562 -3.260 8.892 1.00 0.00 N ATOM 0 H LYS A 5 2.815 -8.334 11.876 1.00 0.00 H new ATOM 0 HA LYS A 5 2.130 -5.661 10.914 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.444 -6.781 11.749 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.558 -7.107 10.031 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.088 -4.345 11.221 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.663 -4.973 10.777 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.793 -5.231 8.398 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.340 -4.391 8.903 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.801 -2.791 7.819 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.739 -2.396 9.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.918 -2.646 9.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.821 -4.247 9.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.984 -2.970 7.987 1.00 0.00 H new ATOM 74 N SER A 6 0.849 -7.590 9.339 1.00 0.00 N ATOM 75 CA SER A 6 0.005 -7.929 8.216 1.00 0.00 C ATOM 76 C SER A 6 -0.277 -6.742 7.323 1.00 0.00 C ATOM 77 O SER A 6 -0.259 -5.587 7.753 1.00 0.00 O ATOM 78 CB SER A 6 -1.314 -8.607 8.686 1.00 0.00 C ATOM 79 OG SER A 6 -1.915 -7.940 9.802 1.00 0.00 O ATOM 0 H SER A 6 0.391 -7.811 10.223 1.00 0.00 H new ATOM 0 HA SER A 6 0.560 -8.649 7.614 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.022 -8.628 7.857 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.108 -9.643 8.956 1.00 0.00 H new ATOM 0 HG SER A 6 -1.565 -7.027 9.865 1.00 0.00 H new ATOM 85 N ALA A 7 -0.470 -6.984 6.019 1.00 0.00 N ATOM 86 CA ALA A 7 -0.605 -5.895 5.096 1.00 0.00 C ATOM 87 C ALA A 7 -1.185 -6.279 3.748 1.00 0.00 C ATOM 88 O ALA A 7 -0.522 -6.824 2.874 1.00 0.00 O ATOM 89 CB ALA A 7 0.776 -5.247 4.873 1.00 0.00 C ATOM 0 H ALA A 7 -0.533 -7.914 5.604 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.314 -5.204 5.551 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.680 -4.418 4.172 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.162 -4.876 5.823 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.464 -5.988 4.467 1.00 0.00 H new ATOM 95 N CYS A 8 -2.438 -5.883 3.491 1.00 0.00 N ATOM 96 CA CYS A 8 -2.963 -5.836 2.146 1.00 0.00 C ATOM 97 C CYS A 8 -2.467 -4.602 1.396 1.00 0.00 C ATOM 98 O CYS A 8 -2.991 -3.495 1.528 1.00 0.00 O ATOM 99 CB CYS A 8 -4.506 -5.868 2.143 1.00 0.00 C ATOM 100 SG CYS A 8 -5.124 -7.335 3.022 1.00 0.00 S ATOM 0 H CYS A 8 -3.100 -5.592 4.210 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.597 -6.724 1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.894 -4.965 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.872 -5.873 1.116 1.00 0.00 H new ATOM 105 N CYS A 9 -1.450 -4.815 0.531 1.00 0.00 N ATOM 106 CA CYS A 9 -0.999 -3.824 -0.426 1.00 0.00 C ATOM 107 C CYS A 9 -1.390 -4.183 -1.851 1.00 0.00 C ATOM 108 O CYS A 9 -0.869 -5.097 -2.480 1.00 0.00 O ATOM 109 CB CYS A 9 0.547 -3.651 -0.350 1.00 0.00 C ATOM 110 SG CYS A 9 1.231 -2.515 -1.617 1.00 0.00 S ATOM 0 H CYS A 9 -0.927 -5.690 0.491 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.490 -2.888 -0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.813 -3.278 0.639 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.018 -4.628 -0.460 1.00 0.00 H new ATOM 115 N ASP A 10 -2.337 -3.399 -2.400 1.00 0.00 N ATOM 116 CA ASP A 10 -2.966 -3.585 -3.691 1.00 0.00 C ATOM 117 C ASP A 10 -2.004 -3.430 -4.875 1.00 0.00 C ATOM 118 O ASP A 10 -2.006 -4.217 -5.817 1.00 0.00 O ATOM 119 CB ASP A 10 -4.100 -2.535 -3.840 1.00 0.00 C ATOM 120 CG ASP A 10 -5.194 -2.693 -2.793 1.00 0.00 C ATOM 121 OD1 ASP A 10 -5.203 -3.500 -1.886 1.00 0.00 O ATOM 122 OD2 ASP A 10 -6.190 -1.751 -2.922 1.00 0.00 O ATOM 0 H ASP A 10 -2.693 -2.576 -1.915 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.340 -4.608 -3.717 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.674 -1.534 -3.765 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.540 -2.621 -4.834 1.00 0.00 H new ATOM 128 N THR A 11 -1.157 -2.387 -4.870 1.00 0.00 N ATOM 129 CA THR A 11 -0.327 -2.003 -6.014 1.00 0.00 C ATOM 130 C THR A 11 0.807 -1.171 -5.477 1.00 0.00 C ATOM 131 O THR A 11 0.622 -0.414 -4.523 1.00 0.00 O ATOM 132 CB THR A 11 -1.081 -1.095 -6.994 1.00 0.00 C ATOM 133 OG1 THR A 11 -2.354 -1.623 -7.342 1.00 0.00 O ATOM 134 CG2 THR A 11 -0.352 -0.817 -8.308 1.00 0.00 C ATOM 0 H THR A 11 -1.031 -1.782 -4.059 1.00 0.00 H new ATOM 0 HA THR A 11 -0.013 -2.912 -6.528 1.00 0.00 H new ATOM 0 HB THR A 11 -1.168 -0.162 -6.438 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.801 -1.014 -7.966 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.964 -0.167 -8.933 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.600 -0.329 -8.100 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.171 -1.757 -8.830 1.00 0.00 H new ATOM 142 N CYS A 12 2.005 -1.201 -6.075 1.00 0.00 N ATOM 143 CA CYS A 12 3.206 -0.797 -5.388 1.00 0.00 C ATOM 144 C CYS A 12 4.300 -0.385 -6.339 1.00 0.00 C ATOM 145 O CYS A 12 4.250 -0.586 -7.547 1.00 0.00 O ATOM 146 CB CYS A 12 3.708 -1.988 -4.523 1.00 0.00 C ATOM 147 SG CYS A 12 4.144 -3.473 -5.484 1.00 0.00 S ATOM 0 H CYS A 12 2.153 -1.505 -7.037 1.00 0.00 H new ATOM 0 HA CYS A 12 2.965 0.068 -4.770 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.581 -1.667 -3.954 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.935 -2.250 -3.801 1.00 0.00 H new ATOM 152 N LEU A 13 5.289 0.318 -5.784 1.00 0.00 N ATOM 153 CA LEU A 13 6.229 1.058 -6.577 1.00 0.00 C ATOM 154 C LEU A 13 7.483 1.202 -5.774 1.00 0.00 C ATOM 155 O LEU A 13 7.535 1.874 -4.739 1.00 0.00 O ATOM 156 CB LEU A 13 5.631 2.443 -6.882 1.00 0.00 C ATOM 157 CG LEU A 13 6.557 3.507 -7.492 1.00 0.00 C ATOM 158 CD1 LEU A 13 7.102 3.028 -8.832 1.00 0.00 C ATOM 159 CD2 LEU A 13 5.814 4.839 -7.681 1.00 0.00 C ATOM 0 H LEU A 13 5.447 0.380 -4.778 1.00 0.00 H new ATOM 0 HA LEU A 13 6.446 0.551 -7.517 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.790 2.302 -7.561 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.226 2.845 -5.953 1.00 0.00 H new ATOM 0 HG LEU A 13 7.386 3.666 -6.803 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.756 3.792 -9.253 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.666 2.107 -8.687 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.274 2.843 -9.516 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.491 5.575 -8.114 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.965 4.690 -8.348 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.458 5.197 -6.715 1.00 0.00 H new ATOM 171 N CYS A 14 8.504 0.458 -6.213 1.00 0.00 N ATOM 172 CA CYS A 14 9.865 0.595 -5.795 1.00 0.00 C ATOM 173 C CYS A 14 10.636 1.496 -6.742 1.00 0.00 C ATOM 174 O CYS A 14 10.555 1.398 -7.967 1.00 0.00 O ATOM 175 CB CYS A 14 10.550 -0.773 -5.598 1.00 0.00 C ATOM 176 SG CYS A 14 9.734 -1.915 -4.405 1.00 0.00 S ATOM 0 H CYS A 14 8.377 -0.285 -6.901 1.00 0.00 H new ATOM 0 HA CYS A 14 9.864 1.077 -4.817 1.00 0.00 H new ATOM 0 HB2 CYS A 14 10.609 -1.271 -6.566 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.573 -0.601 -5.265 1.00 0.00 H new ATOM 181 N THR A 15 11.415 2.420 -6.180 1.00 0.00 N ATOM 182 CA THR A 15 12.203 3.377 -6.950 1.00 0.00 C ATOM 183 C THR A 15 13.457 2.816 -7.596 1.00 0.00 C ATOM 184 O THR A 15 14.039 1.812 -7.176 1.00 0.00 O ATOM 185 CB THR A 15 12.642 4.589 -6.137 1.00 0.00 C ATOM 186 OG1 THR A 15 13.397 4.232 -4.984 1.00 0.00 O ATOM 187 CG2 THR A 15 11.399 5.352 -5.660 1.00 0.00 C ATOM 0 H THR A 15 11.516 2.525 -5.170 1.00 0.00 H new ATOM 0 HA THR A 15 11.497 3.660 -7.731 1.00 0.00 H new ATOM 0 HB THR A 15 13.271 5.197 -6.787 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.789 5.038 -4.588 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.706 6.221 -5.078 1.00 0.00 H new ATOM 0 HG22 THR A 15 10.820 5.680 -6.523 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.786 4.698 -5.040 1.00 0.00 H new ATOM 195 N ARG A 16 13.944 3.509 -8.644 1.00 0.00 N ATOM 196 CA ARG A 16 15.348 3.494 -8.991 1.00 0.00 C ATOM 197 C ARG A 16 16.081 4.491 -8.100 1.00 0.00 C ATOM 198 O ARG A 16 15.729 5.668 -8.017 1.00 0.00 O ATOM 199 CB ARG A 16 15.674 3.672 -10.501 1.00 0.00 C ATOM 200 CG ARG A 16 15.704 5.101 -11.077 1.00 0.00 C ATOM 201 CD ARG A 16 16.342 5.149 -12.473 1.00 0.00 C ATOM 202 NE ARG A 16 16.470 6.588 -12.880 1.00 0.00 N ATOM 203 CZ ARG A 16 17.302 7.021 -13.877 1.00 0.00 C ATOM 204 NH1 ARG A 16 18.049 6.158 -14.620 1.00 0.00 N ATOM 205 NH2 ARG A 16 17.381 8.358 -14.142 1.00 0.00 N ATOM 0 H ARG A 16 13.368 4.085 -9.258 1.00 0.00 H new ATOM 0 HA ARG A 16 15.712 2.484 -8.801 1.00 0.00 H new ATOM 0 HB2 ARG A 16 16.647 3.218 -10.687 1.00 0.00 H new ATOM 0 HB3 ARG A 16 14.941 3.099 -11.069 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.688 5.491 -11.130 1.00 0.00 H new ATOM 0 HG3 ARG A 16 16.260 5.752 -10.402 1.00 0.00 H new ATOM 0 HD2 ARG A 16 17.320 4.669 -12.461 1.00 0.00 H new ATOM 0 HD3 ARG A 16 15.729 4.604 -13.190 1.00 0.00 H new ATOM 0 HE ARG A 16 15.907 7.281 -12.387 1.00 0.00 H new ATOM 0 HH11 ARG A 16 17.998 5.155 -14.441 1.00 0.00 H new ATOM 0 HH12 ARG A 16 18.659 6.515 -15.356 1.00 0.00 H new ATOM 0 HH21 ARG A 16 16.825 9.019 -13.600 1.00 0.00 H new ATOM 0 HH22 ARG A 16 17.997 8.696 -14.882 1.00 0.00 H new ATOM 219 N SER A 17 17.092 4.028 -7.359 1.00 0.00 N ATOM 220 CA SER A 17 17.896 4.832 -6.458 1.00 0.00 C ATOM 221 C SER A 17 18.932 3.882 -5.921 1.00 0.00 C ATOM 222 O SER A 17 19.087 2.779 -6.438 1.00 0.00 O ATOM 223 CB SER A 17 17.118 5.482 -5.277 1.00 0.00 C ATOM 224 OG SER A 17 17.896 6.488 -4.622 1.00 0.00 O ATOM 0 H SER A 17 17.376 3.049 -7.377 1.00 0.00 H new ATOM 0 HA SER A 17 18.301 5.683 -7.006 1.00 0.00 H new ATOM 0 HB2 SER A 17 16.193 5.922 -5.649 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.838 4.712 -4.558 1.00 0.00 H new ATOM 0 HG SER A 17 17.377 6.876 -3.887 1.00 0.00 H new ATOM 230 N GLN A 18 19.638 4.240 -4.848 1.00 0.00 N ATOM 231 CA GLN A 18 20.668 3.409 -4.279 1.00 0.00 C ATOM 232 C GLN A 18 20.881 3.741 -2.803 1.00 0.00 C ATOM 233 O GLN A 18 21.571 4.713 -2.478 1.00 0.00 O ATOM 234 CB GLN A 18 21.975 3.602 -5.066 1.00 0.00 C ATOM 235 CG GLN A 18 22.928 2.389 -5.044 1.00 0.00 C ATOM 236 CD GLN A 18 23.505 2.121 -3.659 1.00 0.00 C ATOM 237 OE1 GLN A 18 24.331 2.888 -3.154 1.00 0.00 O ATOM 238 NE2 GLN A 18 23.063 1.023 -3.015 1.00 0.00 N ATOM 0 H GLN A 18 19.501 5.123 -4.355 1.00 0.00 H new ATOM 0 HA GLN A 18 20.357 2.366 -4.346 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.728 3.834 -6.102 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.501 4.467 -4.663 1.00 0.00 H new ATOM 0 HG2 GLN A 18 22.392 1.504 -5.387 1.00 0.00 H new ATOM 0 HG3 GLN A 18 23.744 2.560 -5.746 1.00 0.00 H new ATOM 0 HE21 GLN A 18 22.380 0.410 -3.461 1.00 0.00 H new ATOM 0 HE22 GLN A 18 23.411 0.804 -2.082 1.00 0.00 H new ATOM 247 N PRO A 19 20.325 2.981 -1.871 1.00 0.00 N ATOM 248 CA PRO A 19 19.452 1.825 -2.084 1.00 0.00 C ATOM 249 C PRO A 19 18.084 2.233 -2.624 1.00 0.00 C ATOM 250 O PRO A 19 17.727 3.410 -2.491 1.00 0.00 O ATOM 251 CB PRO A 19 19.343 1.226 -0.674 1.00 0.00 C ATOM 252 CG PRO A 19 19.456 2.437 0.246 1.00 0.00 C ATOM 253 CD PRO A 19 20.507 3.292 -0.455 1.00 0.00 C ATOM 0 HA PRO A 19 19.840 1.128 -2.826 1.00 0.00 H new ATOM 0 HB2 PRO A 19 18.397 0.704 -0.533 1.00 0.00 H new ATOM 0 HB3 PRO A 19 20.137 0.504 -0.484 1.00 0.00 H new ATOM 0 HG2 PRO A 19 18.506 2.962 0.343 1.00 0.00 H new ATOM 0 HG3 PRO A 19 19.768 2.154 1.251 1.00 0.00 H new ATOM 0 HD2 PRO A 19 20.356 4.353 -0.256 1.00 0.00 H new ATOM 0 HD3 PRO A 19 21.513 3.044 -0.118 1.00 0.00 H new ATOM 261 N PRO A 20 17.311 1.346 -3.247 1.00 0.00 N ATOM 262 CA PRO A 20 15.952 1.645 -3.678 1.00 0.00 C ATOM 263 C PRO A 20 15.023 1.830 -2.502 1.00 0.00 C ATOM 264 O PRO A 20 15.420 1.677 -1.348 1.00 0.00 O ATOM 265 CB PRO A 20 15.568 0.408 -4.500 1.00 0.00 C ATOM 266 CG PRO A 20 16.335 -0.733 -3.836 1.00 0.00 C ATOM 267 CD PRO A 20 17.657 -0.065 -3.460 1.00 0.00 C ATOM 0 HA PRO A 20 15.881 2.575 -4.242 1.00 0.00 H new ATOM 0 HB2 PRO A 20 14.493 0.232 -4.477 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.850 0.522 -5.547 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.812 -1.119 -2.961 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.483 -1.572 -4.515 1.00 0.00 H new ATOM 0 HD2 PRO A 20 18.084 -0.509 -2.561 1.00 0.00 H new ATOM 0 HD3 PRO A 20 18.397 -0.177 -4.252 1.00 0.00 H new ATOM 275 N THR A 21 13.775 2.208 -2.760 1.00 0.00 N ATOM 276 CA THR A 21 12.899 2.730 -1.723 1.00 0.00 C ATOM 277 C THR A 21 11.480 2.575 -2.219 1.00 0.00 C ATOM 278 O THR A 21 11.205 2.735 -3.403 1.00 0.00 O ATOM 279 CB THR A 21 13.234 4.194 -1.469 1.00 0.00 C ATOM 280 OG1 THR A 21 14.445 4.304 -0.728 1.00 0.00 O ATOM 281 CG2 THR A 21 12.182 4.935 -0.659 1.00 0.00 C ATOM 0 H THR A 21 13.348 2.161 -3.685 1.00 0.00 H new ATOM 0 HA THR A 21 13.025 2.193 -0.783 1.00 0.00 H new ATOM 0 HB THR A 21 13.303 4.638 -2.462 1.00 0.00 H new ATOM 0 HG1 THR A 21 14.649 5.250 -0.573 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.492 5.971 -0.520 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.230 4.909 -1.189 1.00 0.00 H new ATOM 0 HG23 THR A 21 12.068 4.457 0.314 1.00 0.00 H new ATOM 289 N CYS A 22 10.540 2.137 -1.354 1.00 0.00 N ATOM 290 CA CYS A 22 9.314 1.546 -1.862 1.00 0.00 C ATOM 291 C CYS A 22 8.081 1.813 -1.018 1.00 0.00 C ATOM 292 O CYS A 22 8.147 2.113 0.179 1.00 0.00 O ATOM 293 CB CYS A 22 9.552 0.020 -2.043 1.00 0.00 C ATOM 294 SG CYS A 22 8.464 -0.824 -3.231 1.00 0.00 S ATOM 0 H CYS A 22 10.613 2.184 -0.338 1.00 0.00 H new ATOM 0 HA CYS A 22 9.091 2.027 -2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 22 10.585 -0.131 -2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 22 9.439 -0.462 -1.072 1.00 0.00 H new ATOM 299 N ARG A 23 6.898 1.636 -1.641 1.00 0.00 N ATOM 300 CA ARG A 23 5.614 1.941 -1.035 1.00 0.00 C ATOM 301 C ARG A 23 4.449 1.529 -1.925 1.00 0.00 C ATOM 302 O ARG A 23 4.612 1.046 -3.042 1.00 0.00 O ATOM 303 CB ARG A 23 5.455 3.448 -0.675 1.00 0.00 C ATOM 304 CG ARG A 23 5.372 4.404 -1.881 1.00 0.00 C ATOM 305 CD ARG A 23 5.092 5.860 -1.453 1.00 0.00 C ATOM 306 NE ARG A 23 3.915 6.398 -2.197 1.00 0.00 N ATOM 307 CZ ARG A 23 2.629 5.990 -1.980 1.00 0.00 C ATOM 308 NH1 ARG A 23 2.296 5.139 -0.973 1.00 0.00 N ATOM 309 NH2 ARG A 23 1.662 6.447 -2.818 1.00 0.00 N ATOM 0 H ARG A 23 6.822 1.272 -2.591 1.00 0.00 H new ATOM 0 HA ARG A 23 5.594 1.359 -0.114 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.554 3.569 -0.073 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.297 3.747 -0.051 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.308 4.365 -2.439 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.585 4.068 -2.556 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.904 5.902 -0.380 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.968 6.479 -1.647 1.00 0.00 H new ATOM 0 HE ARG A 23 4.080 7.111 -2.908 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.018 4.782 -0.347 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.324 4.858 -0.843 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.906 7.076 -3.583 1.00 0.00 H new ATOM 0 HH22 ARG A 23 0.692 6.161 -2.682 1.00 0.00 H new ATOM 323 N CYS A 24 3.222 1.648 -1.383 1.00 0.00 N ATOM 324 CA CYS A 24 1.996 1.112 -1.952 1.00 0.00 C ATOM 325 C CYS A 24 1.140 2.214 -2.570 1.00 0.00 C ATOM 326 O CYS A 24 0.491 2.980 -1.866 1.00 0.00 O ATOM 327 CB CYS A 24 1.204 0.375 -0.841 1.00 0.00 C ATOM 328 SG CYS A 24 0.051 -0.864 -1.480 1.00 0.00 S ATOM 0 H CYS A 24 3.064 2.141 -0.504 1.00 0.00 H new ATOM 0 HA CYS A 24 2.255 0.414 -2.749 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.908 -0.110 -0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.650 1.107 -0.254 1.00 0.00 H new ATOM 333 N VAL A 25 1.174 2.364 -3.908 1.00 0.00 N ATOM 334 CA VAL A 25 0.519 3.416 -4.665 1.00 0.00 C ATOM 335 C VAL A 25 -0.983 3.459 -4.554 1.00 0.00 C ATOM 336 O VAL A 25 -1.593 4.511 -4.378 1.00 0.00 O ATOM 337 CB VAL A 25 1.007 3.520 -6.104 1.00 0.00 C ATOM 338 CG1 VAL A 25 2.516 3.804 -6.042 1.00 0.00 C ATOM 339 CG2 VAL A 25 0.727 2.268 -6.956 1.00 0.00 C ATOM 0 H VAL A 25 1.687 1.717 -4.507 1.00 0.00 H new ATOM 0 HA VAL A 25 0.845 4.324 -4.159 1.00 0.00 H new ATOM 0 HB VAL A 25 0.456 4.319 -6.600 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.912 3.887 -7.054 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.689 4.738 -5.507 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.019 2.989 -5.521 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.105 2.423 -7.966 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.224 1.406 -6.511 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.347 2.087 -6.995 1.00 0.00 H new ATOM 349 N ASP A 26 -1.624 2.285 -4.651 1.00 0.00 N ATOM 350 CA ASP A 26 -3.065 2.179 -4.707 1.00 0.00 C ATOM 351 C ASP A 26 -3.637 2.137 -3.306 1.00 0.00 C ATOM 352 O ASP A 26 -3.336 1.259 -2.499 1.00 0.00 O ATOM 353 CB ASP A 26 -3.513 0.972 -5.569 1.00 0.00 C ATOM 354 CG ASP A 26 -5.014 0.742 -5.611 1.00 0.00 C ATOM 355 OD1 ASP A 26 -5.619 -0.141 -5.032 1.00 0.00 O ATOM 356 OD2 ASP A 26 -5.658 1.651 -6.394 1.00 0.00 O ATOM 0 H ASP A 26 -1.143 1.386 -4.692 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.463 3.066 -5.200 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.153 1.117 -6.588 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.032 0.072 -5.186 1.00 0.00 H new ATOM 362 N VAL A 27 -4.489 3.126 -3.026 1.00 0.00 N ATOM 363 CA VAL A 27 -5.190 3.271 -1.776 1.00 0.00 C ATOM 364 C VAL A 27 -6.267 2.249 -1.500 1.00 0.00 C ATOM 365 O VAL A 27 -6.879 1.660 -2.391 1.00 0.00 O ATOM 366 CB VAL A 27 -5.807 4.644 -1.633 1.00 0.00 C ATOM 367 CG1 VAL A 27 -4.695 5.690 -1.674 1.00 0.00 C ATOM 368 CG2 VAL A 27 -6.870 4.913 -2.704 1.00 0.00 C ATOM 0 H VAL A 27 -4.708 3.865 -3.694 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.401 3.109 -1.042 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.324 4.700 -0.675 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.128 6.685 -1.572 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.997 5.512 -0.856 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -4.165 5.621 -2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.285 5.911 -2.562 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -6.415 4.847 -3.692 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.666 4.173 -2.620 1.00 0.00 H new ATOM 378 N ARG A 28 -6.506 2.048 -0.199 1.00 0.00 N ATOM 379 CA ARG A 28 -7.480 1.120 0.317 1.00 0.00 C ATOM 380 C ARG A 28 -8.642 1.852 0.926 1.00 0.00 C ATOM 381 O ARG A 28 -8.541 3.009 1.331 1.00 0.00 O ATOM 382 CB ARG A 28 -6.950 0.235 1.477 1.00 0.00 C ATOM 383 CG ARG A 28 -5.509 -0.263 1.307 1.00 0.00 C ATOM 384 CD ARG A 28 -4.520 0.775 1.850 1.00 0.00 C ATOM 385 NE ARG A 28 -3.475 1.078 0.822 1.00 0.00 N ATOM 386 CZ ARG A 28 -2.365 1.810 1.136 1.00 0.00 C ATOM 387 NH1 ARG A 28 -2.068 2.088 2.437 1.00 0.00 N ATOM 388 NH2 ARG A 28 -1.568 2.273 0.136 1.00 0.00 N ATOM 0 H ARG A 28 -6.004 2.549 0.534 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.745 0.510 -0.547 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.015 0.802 2.406 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.607 -0.628 1.584 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.379 -1.209 1.833 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.305 -0.454 0.253 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.051 1.688 2.120 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.049 0.399 2.759 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.594 0.732 -0.130 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.676 1.749 3.183 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.238 2.635 2.665 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.802 2.073 -0.836 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.737 2.821 0.358 1.00 0.00 H new ATOM 402 N GLU A 29 -9.761 1.129 1.078 1.00 0.00 N ATOM 403 CA GLU A 29 -10.602 1.192 2.244 1.00 0.00 C ATOM 404 C GLU A 29 -9.862 0.981 3.579 1.00 0.00 C ATOM 405 O GLU A 29 -9.464 1.920 4.262 1.00 0.00 O ATOM 406 CB GLU A 29 -11.794 0.249 2.006 1.00 0.00 C ATOM 407 CG GLU A 29 -12.674 0.708 0.819 1.00 0.00 C ATOM 408 CD GLU A 29 -14.050 0.066 0.884 1.00 0.00 C ATOM 409 OE1 GLU A 29 -14.293 -1.112 1.077 1.00 0.00 O ATOM 410 OE2 GLU A 29 -15.064 0.979 0.770 1.00 0.00 O ATOM 0 H GLU A 29 -10.098 0.477 0.370 1.00 0.00 H new ATOM 0 HA GLU A 29 -10.973 2.209 2.370 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.425 -0.759 1.814 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -12.402 0.200 2.909 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.774 1.793 0.833 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -12.190 0.445 -0.121 1.00 0.00 H new ATOM 418 N SER A 30 -9.670 -0.281 4.001 1.00 0.00 N ATOM 419 CA SER A 30 -8.944 -0.682 5.208 1.00 0.00 C ATOM 420 C SER A 30 -7.452 -0.489 5.185 1.00 0.00 C ATOM 421 O SER A 30 -6.715 -1.198 4.505 1.00 0.00 O ATOM 422 CB SER A 30 -9.154 -2.152 5.666 1.00 0.00 C ATOM 423 OG SER A 30 -10.541 -2.459 5.814 1.00 0.00 O ATOM 0 H SER A 30 -10.035 -1.081 3.484 1.00 0.00 H new ATOM 0 HA SER A 30 -9.407 0.015 5.906 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.706 -2.829 4.939 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.640 -2.316 6.613 1.00 0.00 H new ATOM 0 HG SER A 30 -10.641 -3.391 6.101 1.00 0.00 H new ATOM 429 N CYS A 31 -6.936 0.442 6.008 1.00 0.00 N ATOM 430 CA CYS A 31 -5.504 0.599 6.173 1.00 0.00 C ATOM 431 C CYS A 31 -4.928 -0.318 7.233 1.00 0.00 C ATOM 432 O CYS A 31 -4.428 0.095 8.279 1.00 0.00 O ATOM 433 CB CYS A 31 -5.052 2.049 6.439 1.00 0.00 C ATOM 434 SG CYS A 31 -3.327 2.259 5.880 1.00 0.00 S ATOM 0 H CYS A 31 -7.498 1.088 6.562 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.102 0.309 5.203 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.704 2.747 5.913 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.132 2.277 7.502 1.00 0.00 H new ATOM 439 N HIS A 32 -4.935 -1.625 6.939 1.00 0.00 N ATOM 440 CA HIS A 32 -4.017 -2.566 7.534 1.00 0.00 C ATOM 441 C HIS A 32 -3.241 -3.175 6.381 1.00 0.00 C ATOM 442 O HIS A 32 -3.593 -4.166 5.752 1.00 0.00 O ATOM 443 CB HIS A 32 -4.696 -3.545 8.496 1.00 0.00 C ATOM 444 CG HIS A 32 -3.721 -4.096 9.486 1.00 0.00 C ATOM 445 ND1 HIS A 32 -3.367 -3.678 10.725 1.00 0.00 N flip ATOM 446 CD2 HIS A 32 -2.785 -4.991 9.086 1.00 0.00 C flip ATOM 447 CE1 HIS A 32 -2.209 -4.330 11.049 1.00 0.00 C flip ATOM 448 NE2 HIS A 32 -1.882 -5.114 10.040 1.00 0.00 N flip ATOM 0 H HIS A 32 -5.586 -2.047 6.277 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.311 -2.083 8.210 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -5.505 -3.039 9.022 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -5.145 -4.362 7.931 1.00 0.00 H new ATOM 0 HD1 HIS A 32 -3.868 -3.006 11.305 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -2.779 -5.516 8.142 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -1.658 -4.222 11.971 1.00 0.00 H new ATOM 457 N SER A 33 -2.197 -2.431 6.023 1.00 0.00 N ATOM 458 CA SER A 33 -1.620 -2.412 4.687 1.00 0.00 C ATOM 459 C SER A 33 -0.185 -1.911 4.664 1.00 0.00 C ATOM 460 O SER A 33 0.571 -2.111 3.713 1.00 0.00 O ATOM 461 CB SER A 33 -2.447 -1.408 3.836 1.00 0.00 C ATOM 462 OG SER A 33 -2.017 -1.311 2.476 1.00 0.00 O ATOM 0 H SER A 33 -1.718 -1.809 6.674 1.00 0.00 H new ATOM 0 HA SER A 33 -1.636 -3.434 4.310 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.495 -1.707 3.855 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.389 -0.422 4.297 1.00 0.00 H new ATOM 0 HG SER A 33 -2.616 -1.836 1.905 1.00 0.00 H new ATOM 468 N ALA A 34 0.217 -1.160 5.691 1.00 0.00 N ATOM 469 CA ALA A 34 1.004 0.000 5.469 1.00 0.00 C ATOM 470 C ALA A 34 2.055 0.224 6.527 1.00 0.00 C ATOM 471 O ALA A 34 2.100 -0.382 7.598 1.00 0.00 O ATOM 472 CB ALA A 34 -0.012 1.158 5.530 1.00 0.00 C ATOM 0 H ALA A 34 -0.000 -1.353 6.669 1.00 0.00 H new ATOM 0 HA ALA A 34 1.546 -0.086 4.527 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.505 2.104 5.369 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -0.767 1.020 4.756 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.493 1.169 6.508 1.00 0.00 H new ATOM 478 N CYS A 35 2.905 1.214 6.240 1.00 0.00 N ATOM 479 CA CYS A 35 3.752 1.872 7.191 1.00 0.00 C ATOM 480 C CYS A 35 2.981 2.629 8.270 1.00 0.00 C ATOM 481 O CYS A 35 1.752 2.710 8.263 1.00 0.00 O ATOM 482 CB CYS A 35 4.623 2.876 6.397 1.00 0.00 C ATOM 483 SG CYS A 35 3.665 4.108 5.432 1.00 0.00 S ATOM 0 H CYS A 35 3.013 1.581 5.294 1.00 0.00 H new ATOM 0 HA CYS A 35 4.341 1.115 7.710 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.274 3.404 7.093 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.268 2.320 5.716 1.00 0.00 H new ATOM 488 N ASP A 36 3.715 3.231 9.217 1.00 0.00 N ATOM 489 CA ASP A 36 3.235 4.150 10.233 1.00 0.00 C ATOM 490 C ASP A 36 2.279 5.231 9.717 1.00 0.00 C ATOM 491 O ASP A 36 1.133 5.355 10.144 1.00 0.00 O ATOM 492 CB ASP A 36 4.462 4.784 10.972 1.00 0.00 C ATOM 493 CG ASP A 36 5.476 5.482 10.066 1.00 0.00 C ATOM 494 OD1 ASP A 36 5.558 5.370 8.854 1.00 0.00 O ATOM 495 OD2 ASP A 36 6.336 6.299 10.755 1.00 0.00 O ATOM 0 H ASP A 36 4.720 3.073 9.289 1.00 0.00 H new ATOM 0 HA ASP A 36 2.633 3.564 10.927 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.094 5.505 11.702 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.975 4.000 11.529 1.00 0.00 H new ATOM 501 N LYS A 37 2.747 6.031 8.753 1.00 0.00 N ATOM 502 CA LYS A 37 2.056 7.194 8.248 1.00 0.00 C ATOM 503 C LYS A 37 1.054 6.860 7.156 1.00 0.00 C ATOM 504 O LYS A 37 1.219 7.172 5.975 1.00 0.00 O ATOM 505 CB LYS A 37 3.091 8.227 7.768 1.00 0.00 C ATOM 506 CG LYS A 37 2.538 9.639 7.571 1.00 0.00 C ATOM 507 CD LYS A 37 3.650 10.603 7.141 1.00 0.00 C ATOM 508 CE LYS A 37 3.104 11.974 6.747 1.00 0.00 C ATOM 509 NZ LYS A 37 4.167 12.828 6.187 1.00 0.00 N ATOM 0 H LYS A 37 3.645 5.871 8.297 1.00 0.00 H new ATOM 0 HA LYS A 37 1.468 7.617 9.062 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.906 8.268 8.491 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.518 7.883 6.826 1.00 0.00 H new ATOM 0 HG2 LYS A 37 1.751 9.625 6.817 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.085 9.990 8.498 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.364 10.719 7.957 1.00 0.00 H new ATOM 0 HD3 LYS A 37 4.194 10.175 6.299 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.306 11.854 6.014 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.666 12.459 7.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.983 13.820 6.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.087 12.538 6.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.182 12.729 5.152 1.00 0.00 H new ATOM 523 N CYS A 38 -0.038 6.187 7.547 1.00 0.00 N ATOM 524 CA CYS A 38 -1.206 6.013 6.729 1.00 0.00 C ATOM 525 C CYS A 38 -2.187 7.160 6.861 1.00 0.00 C ATOM 526 O CYS A 38 -2.891 7.291 7.859 1.00 0.00 O ATOM 527 CB CYS A 38 -1.895 4.677 7.048 1.00 0.00 C ATOM 528 SG CYS A 38 -3.061 4.247 5.710 1.00 0.00 S ATOM 0 H CYS A 38 -0.117 5.746 8.463 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.867 6.002 5.693 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.149 3.890 7.159 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.427 4.749 7.997 1.00 0.00 H new ATOM 533 N VAL A 39 -2.267 8.016 5.836 1.00 0.00 N ATOM 534 CA VAL A 39 -3.176 9.134 5.782 1.00 0.00 C ATOM 535 C VAL A 39 -4.400 8.686 5.013 1.00 0.00 C ATOM 536 O VAL A 39 -4.287 7.854 4.116 1.00 0.00 O ATOM 537 CB VAL A 39 -2.492 10.323 5.138 1.00 0.00 C ATOM 538 CG1 VAL A 39 -1.165 10.555 5.879 1.00 0.00 C ATOM 539 CG2 VAL A 39 -2.245 10.125 3.638 1.00 0.00 C ATOM 0 H VAL A 39 -1.680 7.936 5.006 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.480 9.453 6.779 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.145 11.192 5.219 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.646 11.407 5.439 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.366 10.757 6.931 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.540 9.666 5.793 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.753 11.008 3.231 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.609 9.253 3.486 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -3.197 9.973 3.129 1.00 0.00 H new ATOM 549 N CYS A 40 -5.620 9.153 5.324 1.00 0.00 N ATOM 550 CA CYS A 40 -6.785 8.587 4.686 1.00 0.00 C ATOM 551 C CYS A 40 -7.916 9.555 4.499 1.00 0.00 C ATOM 552 O CYS A 40 -8.639 9.919 5.422 1.00 0.00 O ATOM 553 CB CYS A 40 -7.278 7.372 5.483 1.00 0.00 C ATOM 554 SG CYS A 40 -8.454 6.333 4.563 1.00 0.00 S ATOM 0 H CYS A 40 -5.808 9.899 5.994 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.465 8.294 3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.420 6.766 5.775 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.752 7.717 6.402 1.00 0.00 H new ATOM 559 N ALA A 41 -8.102 9.972 3.239 1.00 0.00 N ATOM 560 CA ALA A 41 -9.240 10.758 2.824 1.00 0.00 C ATOM 561 C ALA A 41 -10.540 9.987 2.915 1.00 0.00 C ATOM 562 O ALA A 41 -10.662 8.860 2.438 1.00 0.00 O ATOM 563 CB ALA A 41 -9.051 11.369 1.435 1.00 0.00 C ATOM 0 H ALA A 41 -7.451 9.763 2.482 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.307 11.584 3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.934 11.950 1.170 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.177 12.020 1.440 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -8.907 10.573 0.704 1.00 0.00 H new ATOM 569 N TYR A 42 -11.551 10.609 3.525 1.00 0.00 N ATOM 570 CA TYR A 42 -12.813 10.039 3.944 1.00 0.00 C ATOM 571 C TYR A 42 -13.851 9.985 2.837 1.00 0.00 C ATOM 572 O TYR A 42 -15.063 10.079 3.030 1.00 0.00 O ATOM 573 CB TYR A 42 -13.313 10.795 5.195 1.00 0.00 C ATOM 574 CG TYR A 42 -13.487 12.278 4.941 1.00 0.00 C ATOM 575 CD1 TYR A 42 -12.403 13.169 5.048 1.00 0.00 C ATOM 576 CD2 TYR A 42 -14.740 12.786 4.555 1.00 0.00 C ATOM 577 CE1 TYR A 42 -12.568 14.529 4.761 1.00 0.00 C ATOM 578 CE2 TYR A 42 -14.906 14.148 4.276 1.00 0.00 C ATOM 579 CZ TYR A 42 -13.819 15.016 4.384 1.00 0.00 C ATOM 580 OH TYR A 42 -13.988 16.389 4.147 1.00 0.00 O ATOM 0 H TYR A 42 -11.494 11.602 3.752 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.647 8.993 4.202 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -14.264 10.370 5.517 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -12.606 10.649 6.011 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.435 12.800 5.354 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -15.584 12.118 4.473 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -11.726 15.202 4.832 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.873 14.526 3.978 1.00 0.00 H new ATOM 0 HH TYR A 42 -14.918 16.565 3.892 1.00 0.00 H new ATOM 590 N SER A 43 -13.347 9.818 1.620 1.00 0.00 N ATOM 591 CA SER A 43 -14.042 9.621 0.367 1.00 0.00 C ATOM 592 C SER A 43 -14.911 8.381 0.333 1.00 0.00 C ATOM 593 O SER A 43 -15.176 7.719 1.332 1.00 0.00 O ATOM 594 CB SER A 43 -13.050 9.623 -0.830 1.00 0.00 C ATOM 595 OG SER A 43 -12.136 10.720 -0.726 1.00 0.00 O ATOM 0 H SER A 43 -12.337 9.818 1.480 1.00 0.00 H new ATOM 0 HA SER A 43 -14.720 10.469 0.275 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.498 8.684 -0.853 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.603 9.691 -1.767 1.00 0.00 H new ATOM 0 HG SER A 43 -11.518 10.704 -1.487 1.00 0.00 H new ATOM 601 N ASN A 44 -15.368 8.004 -0.859 1.00 0.00 N ATOM 602 CA ASN A 44 -16.232 6.877 -1.031 1.00 0.00 C ATOM 603 C ASN A 44 -15.971 6.247 -2.393 1.00 0.00 C ATOM 604 O ASN A 44 -16.502 6.724 -3.396 1.00 0.00 O ATOM 605 CB ASN A 44 -17.684 7.399 -0.913 1.00 0.00 C ATOM 606 CG ASN A 44 -18.763 6.341 -1.061 1.00 0.00 C ATOM 607 OD1 ASN A 44 -19.784 6.542 -1.726 1.00 0.00 O ATOM 608 ND2 ASN A 44 -18.598 5.189 -0.381 1.00 0.00 N ATOM 0 H ASN A 44 -15.138 8.486 -1.728 1.00 0.00 H new ATOM 0 HA ASN A 44 -16.056 6.109 -0.278 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -17.802 7.883 0.057 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -17.841 8.165 -1.673 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -19.321 4.470 -0.412 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -17.750 5.036 0.164 1.00 0.00 H new ATOM 615 N PRO A 45 -15.189 5.170 -2.476 1.00 0.00 N ATOM 616 CA PRO A 45 -14.447 4.541 -1.375 1.00 0.00 C ATOM 617 C PRO A 45 -13.315 5.398 -0.801 1.00 0.00 C ATOM 618 O PRO A 45 -12.832 6.243 -1.560 1.00 0.00 O ATOM 619 CB PRO A 45 -13.867 3.275 -2.023 1.00 0.00 C ATOM 620 CG PRO A 45 -14.881 2.921 -3.109 1.00 0.00 C ATOM 621 CD PRO A 45 -15.300 4.288 -3.638 1.00 0.00 C ATOM 0 HA PRO A 45 -15.102 4.366 -0.522 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -12.878 3.459 -2.444 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -13.760 2.468 -1.298 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -14.438 2.303 -3.890 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -15.728 2.366 -2.706 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -14.652 4.616 -4.451 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -16.317 4.269 -4.029 1.00 0.00 H new ATOM 629 N PRO A 46 -12.869 5.262 0.452 1.00 0.00 N ATOM 630 CA PRO A 46 -11.807 6.099 1.004 1.00 0.00 C ATOM 631 C PRO A 46 -10.460 5.977 0.339 1.00 0.00 C ATOM 632 O PRO A 46 -10.253 5.132 -0.528 1.00 0.00 O ATOM 633 CB PRO A 46 -11.712 5.649 2.464 1.00 0.00 C ATOM 634 CG PRO A 46 -13.162 5.345 2.804 1.00 0.00 C ATOM 635 CD PRO A 46 -13.671 4.669 1.528 1.00 0.00 C ATOM 0 HA PRO A 46 -12.060 7.149 0.855 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -11.075 4.772 2.579 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -11.299 6.429 3.104 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -13.246 4.690 3.671 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -13.723 6.251 3.034 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -13.539 3.588 1.572 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -14.735 4.854 1.378 1.00 0.00 H new ATOM 643 N GLN A 47 -9.519 6.857 0.711 1.00 0.00 N ATOM 644 CA GLN A 47 -8.229 6.910 0.073 1.00 0.00 C ATOM 645 C GLN A 47 -7.133 6.815 1.104 1.00 0.00 C ATOM 646 O GLN A 47 -6.409 7.769 1.390 1.00 0.00 O ATOM 647 CB GLN A 47 -8.073 8.202 -0.756 1.00 0.00 C ATOM 648 CG GLN A 47 -9.255 8.556 -1.686 1.00 0.00 C ATOM 649 CD GLN A 47 -9.181 7.814 -3.010 1.00 0.00 C ATOM 650 OE1 GLN A 47 -8.615 8.305 -3.991 1.00 0.00 O ATOM 651 NE2 GLN A 47 -9.735 6.588 -3.041 1.00 0.00 N ATOM 0 H GLN A 47 -9.645 7.540 1.458 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.151 6.061 -0.606 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.915 9.034 -0.070 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.172 8.114 -1.363 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -10.194 8.314 -1.187 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.260 9.630 -1.872 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.195 6.215 -2.210 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -9.695 6.032 -3.895 1.00 0.00 H new ATOM 660 N CYS A 48 -7.005 5.627 1.709 1.00 0.00 N ATOM 661 CA CYS A 48 -5.988 5.339 2.700 1.00 0.00 C ATOM 662 C CYS A 48 -4.658 5.022 2.057 1.00 0.00 C ATOM 663 O CYS A 48 -4.558 4.080 1.275 1.00 0.00 O ATOM 664 CB CYS A 48 -6.371 4.180 3.647 1.00 0.00 C ATOM 665 SG CYS A 48 -7.722 4.467 4.849 1.00 0.00 S ATOM 0 H CYS A 48 -7.618 4.836 1.514 1.00 0.00 H new ATOM 0 HA CYS A 48 -5.905 6.249 3.294 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.647 3.323 3.032 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -5.480 3.897 4.207 1.00 0.00 H new ATOM 670 N GLN A 49 -3.606 5.802 2.371 1.00 0.00 N ATOM 671 CA GLN A 49 -2.319 5.705 1.744 1.00 0.00 C ATOM 672 C GLN A 49 -1.139 5.818 2.690 1.00 0.00 C ATOM 673 O GLN A 49 -1.054 6.710 3.529 1.00 0.00 O ATOM 674 CB GLN A 49 -2.173 6.805 0.681 1.00 0.00 C ATOM 675 CG GLN A 49 -1.158 6.430 -0.413 1.00 0.00 C ATOM 676 CD GLN A 49 -1.151 7.476 -1.517 1.00 0.00 C ATOM 677 OE1 GLN A 49 -0.863 8.652 -1.289 1.00 0.00 O ATOM 678 NE2 GLN A 49 -1.478 7.059 -2.753 1.00 0.00 N ATOM 0 H GLN A 49 -3.652 6.527 3.087 1.00 0.00 H new ATOM 0 HA GLN A 49 -2.291 4.704 1.314 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.144 6.995 0.223 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -1.860 7.732 1.161 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -0.162 6.345 0.021 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.408 5.455 -0.830 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -1.712 6.080 -2.915 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -1.492 7.722 -3.528 1.00 0.00 H new ATOM 687 N CYS A 50 -0.154 4.921 2.515 1.00 0.00 N ATOM 688 CA CYS A 50 1.140 4.923 3.188 1.00 0.00 C ATOM 689 C CYS A 50 2.070 5.964 2.590 1.00 0.00 C ATOM 690 O CYS A 50 2.887 5.675 1.725 1.00 0.00 O ATOM 691 CB CYS A 50 1.754 3.491 3.063 1.00 0.00 C ATOM 692 SG CYS A 50 3.482 3.231 3.609 1.00 0.00 S ATOM 0 H CYS A 50 -0.251 4.140 1.867 1.00 0.00 H new ATOM 0 HA CYS A 50 1.007 5.184 4.238 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.121 2.808 3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.688 3.192 2.017 1.00 0.00 H new ATOM 697 N TYR A 51 1.949 7.211 3.072 1.00 0.00 N ATOM 698 CA TYR A 51 2.706 8.394 2.695 1.00 0.00 C ATOM 699 C TYR A 51 4.213 8.173 2.724 1.00 0.00 C ATOM 700 O TYR A 51 4.964 8.510 1.813 1.00 0.00 O ATOM 701 CB TYR A 51 2.261 9.528 3.657 1.00 0.00 C ATOM 702 CG TYR A 51 2.536 10.935 3.196 1.00 0.00 C ATOM 703 CD1 TYR A 51 3.843 11.427 3.027 1.00 0.00 C ATOM 704 CD2 TYR A 51 1.466 11.834 3.067 1.00 0.00 C ATOM 705 CE1 TYR A 51 4.074 12.781 2.767 1.00 0.00 C ATOM 706 CE2 TYR A 51 1.693 13.183 2.811 1.00 0.00 C ATOM 707 CZ TYR A 51 2.996 13.670 2.673 1.00 0.00 C ATOM 708 OH TYR A 51 3.198 15.055 2.509 1.00 0.00 O ATOM 0 H TYR A 51 1.261 7.425 3.794 1.00 0.00 H new ATOM 0 HA TYR A 51 2.496 8.657 1.658 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.190 9.428 3.833 1.00 0.00 H new ATOM 0 HB3 TYR A 51 2.757 9.378 4.616 1.00 0.00 H new ATOM 0 HD1 TYR A 51 4.680 10.749 3.099 1.00 0.00 H new ATOM 0 HD2 TYR A 51 0.453 11.474 3.168 1.00 0.00 H new ATOM 0 HE1 TYR A 51 5.084 13.142 2.639 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.856 13.859 2.718 1.00 0.00 H new ATOM 0 HH TYR A 51 2.331 15.509 2.463 1.00 0.00 H new ATOM 718 N ASP A 52 4.674 7.571 3.824 1.00 0.00 N ATOM 719 CA ASP A 52 6.077 7.389 4.124 1.00 0.00 C ATOM 720 C ASP A 52 6.634 6.146 3.437 1.00 0.00 C ATOM 721 O ASP A 52 6.144 5.031 3.599 1.00 0.00 O ATOM 722 CB ASP A 52 6.275 7.340 5.665 1.00 0.00 C ATOM 723 CG ASP A 52 7.738 7.285 6.057 1.00 0.00 C ATOM 724 OD1 ASP A 52 8.644 7.884 5.509 1.00 0.00 O ATOM 725 OD2 ASP A 52 7.958 6.470 7.122 1.00 0.00 O ATOM 0 H ASP A 52 4.057 7.191 4.542 1.00 0.00 H new ATOM 0 HA ASP A 52 6.639 8.237 3.732 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.813 8.218 6.116 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.761 6.467 6.067 1.00 0.00 H new ATOM 731 N THR A 53 7.715 6.309 2.660 1.00 0.00 N ATOM 732 CA THR A 53 8.418 5.196 2.043 1.00 0.00 C ATOM 733 C THR A 53 9.172 4.353 3.053 1.00 0.00 C ATOM 734 O THR A 53 9.826 4.848 3.967 1.00 0.00 O ATOM 735 CB THR A 53 9.353 5.613 0.936 1.00 0.00 C ATOM 736 OG1 THR A 53 10.193 6.687 1.338 1.00 0.00 O ATOM 737 CG2 THR A 53 8.544 6.099 -0.269 1.00 0.00 C ATOM 0 H THR A 53 8.120 7.221 2.447 1.00 0.00 H new ATOM 0 HA THR A 53 7.628 4.590 1.599 1.00 0.00 H new ATOM 0 HB THR A 53 9.961 4.744 0.685 1.00 0.00 H new ATOM 0 HG1 THR A 53 10.788 6.932 0.598 1.00 0.00 H new ATOM 0 HG21 THR A 53 9.224 6.399 -1.066 1.00 0.00 H new ATOM 0 HG22 THR A 53 7.901 5.294 -0.624 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.930 6.951 0.024 1.00 0.00 H new ATOM 745 N HIS A 54 8.980 3.026 2.977 1.00 0.00 N ATOM 746 CA HIS A 54 9.474 2.119 4.001 1.00 0.00 C ATOM 747 C HIS A 54 9.878 0.774 3.446 1.00 0.00 C ATOM 748 O HIS A 54 10.986 0.286 3.637 1.00 0.00 O ATOM 749 CB HIS A 54 8.424 1.935 5.133 1.00 0.00 C ATOM 750 CG HIS A 54 8.785 0.979 6.241 1.00 0.00 C ATOM 751 ND1 HIS A 54 8.494 -0.350 6.135 1.00 0.00 N ATOM 752 CD2 HIS A 54 9.356 1.161 7.455 1.00 0.00 C ATOM 753 CE1 HIS A 54 8.870 -0.956 7.240 1.00 0.00 C ATOM 754 NE2 HIS A 54 9.395 -0.065 8.061 1.00 0.00 N ATOM 0 H HIS A 54 8.485 2.567 2.213 1.00 0.00 H new ATOM 0 HA HIS A 54 10.371 2.581 4.413 1.00 0.00 H new ATOM 0 HB2 HIS A 54 8.227 2.911 5.576 1.00 0.00 H new ATOM 0 HB3 HIS A 54 7.492 1.596 4.681 1.00 0.00 H new ATOM 0 HD2 HIS A 54 9.712 2.094 7.866 1.00 0.00 H new ATOM 0 HE1 HIS A 54 8.766 -2.012 7.443 1.00 0.00 H new ATOM 0 HE2 HIS A 54 9.767 -0.258 8.991 1.00 0.00 H new ATOM 763 N LYS A 55 8.871 0.105 2.861 1.00 0.00 N ATOM 764 CA LYS A 55 8.784 -1.321 2.694 1.00 0.00 C ATOM 765 C LYS A 55 9.285 -1.867 1.359 1.00 0.00 C ATOM 766 O LYS A 55 10.377 -1.555 0.896 1.00 0.00 O ATOM 767 CB LYS A 55 7.303 -1.673 3.014 1.00 0.00 C ATOM 768 CG LYS A 55 6.207 -1.147 2.065 1.00 0.00 C ATOM 769 CD LYS A 55 4.817 -1.224 2.714 1.00 0.00 C ATOM 770 CE LYS A 55 3.676 -1.100 1.703 1.00 0.00 C ATOM 771 NZ LYS A 55 3.662 -2.275 0.800 1.00 0.00 N ATOM 0 H LYS A 55 8.060 0.589 2.477 1.00 0.00 H new ATOM 0 HA LYS A 55 9.476 -1.821 3.372 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.219 -2.759 3.050 1.00 0.00 H new ATOM 0 HB3 LYS A 55 7.082 -1.303 4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.426 -0.115 1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.212 -1.729 1.143 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.722 -2.171 3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.725 -0.431 3.456 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.723 -1.023 2.227 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.794 -0.186 1.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 2.768 -2.294 0.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 4.459 -2.211 0.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 3.750 -3.146 1.362 1.00 0.00 H new ATOM 785 N PHE A 56 8.502 -2.741 0.710 1.00 0.00 N ATOM 786 CA PHE A 56 8.819 -3.395 -0.534 1.00 0.00 C ATOM 787 C PHE A 56 7.499 -3.720 -1.221 1.00 0.00 C ATOM 788 O PHE A 56 6.425 -3.362 -0.731 1.00 0.00 O ATOM 789 CB PHE A 56 9.704 -4.653 -0.306 1.00 0.00 C ATOM 790 CG PHE A 56 9.058 -5.716 0.553 1.00 0.00 C ATOM 791 CD1 PHE A 56 8.926 -5.551 1.944 1.00 0.00 C ATOM 792 CD2 PHE A 56 8.628 -6.925 -0.021 1.00 0.00 C ATOM 793 CE1 PHE A 56 8.357 -6.552 2.734 1.00 0.00 C ATOM 794 CE2 PHE A 56 8.094 -7.943 0.772 1.00 0.00 C ATOM 795 CZ PHE A 56 7.953 -7.754 2.149 1.00 0.00 C ATOM 0 H PHE A 56 7.588 -3.014 1.071 1.00 0.00 H new ATOM 0 HA PHE A 56 9.412 -2.743 -1.175 1.00 0.00 H new ATOM 0 HB2 PHE A 56 9.956 -5.087 -1.274 1.00 0.00 H new ATOM 0 HB3 PHE A 56 10.641 -4.345 0.159 1.00 0.00 H new ATOM 0 HD1 PHE A 56 9.269 -4.638 2.407 1.00 0.00 H new ATOM 0 HD2 PHE A 56 8.712 -7.068 -1.088 1.00 0.00 H new ATOM 0 HE1 PHE A 56 8.230 -6.397 3.795 1.00 0.00 H new ATOM 0 HE2 PHE A 56 7.790 -8.876 0.321 1.00 0.00 H new ATOM 0 HZ PHE A 56 7.532 -8.538 2.761 1.00 0.00 H new ATOM 805 N CYS A 57 7.514 -4.427 -2.366 1.00 0.00 N ATOM 806 CA CYS A 57 6.295 -4.869 -3.021 1.00 0.00 C ATOM 807 C CYS A 57 5.758 -6.144 -2.398 1.00 0.00 C ATOM 808 O CYS A 57 5.924 -7.262 -2.888 1.00 0.00 O ATOM 809 CB CYS A 57 6.477 -5.035 -4.543 1.00 0.00 C ATOM 810 SG CYS A 57 6.167 -3.510 -5.471 1.00 0.00 S ATOM 0 H CYS A 57 8.369 -4.700 -2.850 1.00 0.00 H new ATOM 0 HA CYS A 57 5.557 -4.082 -2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 57 7.492 -5.376 -4.746 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.802 -5.813 -4.900 1.00 0.00 H new ATOM 815 N TYR A 58 5.057 -5.972 -1.270 1.00 0.00 N ATOM 816 CA TYR A 58 4.368 -7.018 -0.551 1.00 0.00 C ATOM 817 C TYR A 58 3.044 -7.372 -1.209 1.00 0.00 C ATOM 818 O TYR A 58 2.524 -6.663 -2.069 1.00 0.00 O ATOM 819 CB TYR A 58 4.169 -6.567 0.915 1.00 0.00 C ATOM 820 CG TYR A 58 3.713 -7.664 1.836 1.00 0.00 C ATOM 821 CD1 TYR A 58 4.540 -8.757 2.127 1.00 0.00 C ATOM 822 CD2 TYR A 58 2.425 -7.632 2.384 1.00 0.00 C ATOM 823 CE1 TYR A 58 4.101 -9.780 2.975 1.00 0.00 C ATOM 824 CE2 TYR A 58 1.981 -8.658 3.223 1.00 0.00 C ATOM 825 CZ TYR A 58 2.818 -9.729 3.526 1.00 0.00 C ATOM 826 OH TYR A 58 2.370 -10.740 4.388 1.00 0.00 O ATOM 0 H TYR A 58 4.959 -5.059 -0.827 1.00 0.00 H new ATOM 0 HA TYR A 58 4.973 -7.925 -0.571 1.00 0.00 H new ATOM 0 HB2 TYR A 58 5.108 -6.159 1.289 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.438 -5.759 0.940 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.527 -8.811 1.692 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.768 -6.806 2.156 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.754 -10.609 3.204 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.985 -8.620 3.638 1.00 0.00 H new ATOM 0 HH TYR A 58 1.426 -10.590 4.605 1.00 0.00 H new ATOM 836 N LYS A 59 2.520 -8.530 -0.806 1.00 0.00 N ATOM 837 CA LYS A 59 1.270 -9.152 -1.182 1.00 0.00 C ATOM 838 C LYS A 59 0.012 -8.275 -1.110 1.00 0.00 C ATOM 839 O LYS A 59 -0.108 -7.343 -0.310 1.00 0.00 O ATOM 840 CB LYS A 59 1.037 -10.438 -0.351 1.00 0.00 C ATOM 841 CG LYS A 59 2.151 -11.507 -0.284 1.00 0.00 C ATOM 842 CD LYS A 59 2.482 -12.220 -1.606 1.00 0.00 C ATOM 843 CE LYS A 59 3.603 -11.563 -2.421 1.00 0.00 C ATOM 844 NZ LYS A 59 3.996 -12.426 -3.556 1.00 0.00 N ATOM 0 H LYS A 59 3.024 -9.110 -0.135 1.00 0.00 H new ATOM 0 HA LYS A 59 1.402 -9.367 -2.242 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.815 -10.132 0.671 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.141 -10.922 -0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.060 -11.033 0.088 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.861 -12.260 0.449 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.765 -13.250 -1.388 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.581 -12.260 -2.218 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.270 -10.594 -2.792 1.00 0.00 H new ATOM 0 HE3 LYS A 59 4.466 -11.380 -1.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 4.756 -11.965 -4.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.334 -13.341 -3.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.175 -12.580 -4.176 1.00 0.00 H new ATOM 858 N ALA A 60 -0.978 -8.590 -1.964 1.00 0.00 N ATOM 859 CA ALA A 60 -2.242 -7.905 -2.052 1.00 0.00 C ATOM 860 C ALA A 60 -3.388 -8.708 -1.480 1.00 0.00 C ATOM 861 O ALA A 60 -3.376 -9.941 -1.426 1.00 0.00 O ATOM 862 CB ALA A 60 -2.549 -7.623 -3.534 1.00 0.00 C ATOM 0 H ALA A 60 -0.898 -9.360 -2.628 1.00 0.00 H new ATOM 0 HA ALA A 60 -2.153 -6.988 -1.469 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -3.504 -7.104 -3.615 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.761 -7.000 -3.957 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.600 -8.565 -4.081 1.00 0.00 H new ATOM 868 N CYS A 61 -4.439 -8.000 -1.048 1.00 0.00 N ATOM 869 CA CYS A 61 -5.721 -8.577 -0.764 1.00 0.00 C ATOM 870 C CYS A 61 -6.756 -7.564 -1.173 1.00 0.00 C ATOM 871 O CYS A 61 -6.480 -6.372 -1.297 1.00 0.00 O ATOM 872 CB CYS A 61 -5.965 -9.034 0.703 1.00 0.00 C ATOM 873 SG CYS A 61 -4.555 -8.886 1.839 1.00 0.00 S ATOM 0 H CYS A 61 -4.402 -6.993 -0.889 1.00 0.00 H new ATOM 0 HA CYS A 61 -5.780 -9.508 -1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.793 -8.453 1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -6.284 -10.076 0.688 1.00 0.00 H new ATOM 878 N HIS A 62 -7.977 -8.035 -1.438 1.00 0.00 N ATOM 879 CA HIS A 62 -9.040 -7.231 -2.009 1.00 0.00 C ATOM 880 C HIS A 62 -9.685 -6.231 -1.065 1.00 0.00 C ATOM 881 O HIS A 62 -9.582 -6.339 0.153 1.00 0.00 O ATOM 882 CB HIS A 62 -10.127 -8.132 -2.625 1.00 0.00 C ATOM 883 CG HIS A 62 -9.612 -8.742 -3.888 1.00 0.00 C ATOM 884 ND1 HIS A 62 -9.655 -8.050 -5.064 1.00 0.00 N ATOM 885 CD2 HIS A 62 -8.872 -9.852 -4.103 1.00 0.00 C ATOM 886 CE1 HIS A 62 -8.972 -8.724 -5.971 1.00 0.00 C ATOM 887 NE2 HIS A 62 -8.483 -9.820 -5.413 1.00 0.00 N ATOM 0 H HIS A 62 -8.251 -9.001 -1.256 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.546 -6.633 -2.774 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -10.409 -8.914 -1.920 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -11.025 -7.549 -2.830 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.634 -10.617 -3.379 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -8.835 -8.429 -7.001 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -7.912 -10.523 -5.882 1.00 0.00 H new ATOM 896 N ASN A 63 -10.381 -5.231 -1.645 1.00 0.00 N ATOM 897 CA ASN A 63 -11.165 -4.238 -0.953 1.00 0.00 C ATOM 898 C ASN A 63 -11.892 -3.305 -1.907 1.00 0.00 C ATOM 899 O ASN A 63 -13.051 -2.956 -1.710 1.00 0.00 O ATOM 900 CB ASN A 63 -10.374 -3.395 0.081 1.00 0.00 C ATOM 901 CG ASN A 63 -9.249 -2.541 -0.492 1.00 0.00 C ATOM 902 OD1 ASN A 63 -9.463 -1.347 -0.738 1.00 0.00 O ATOM 903 ND2 ASN A 63 -8.058 -3.122 -0.732 1.00 0.00 N ATOM 0 H ASN A 63 -10.400 -5.106 -2.657 1.00 0.00 H new ATOM 0 HA ASN A 63 -11.891 -4.830 -0.396 1.00 0.00 H new ATOM 0 HB2 ASN A 63 -11.073 -2.741 0.602 1.00 0.00 H new ATOM 0 HB3 ASN A 63 -9.952 -4.069 0.826 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -7.295 -2.575 -1.130 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -7.919 -4.109 -0.516 1.00 0.00 H new ATOM 910 N SER A 64 -11.219 -2.882 -2.982 1.00 0.00 N ATOM 911 CA SER A 64 -11.717 -1.908 -3.940 1.00 0.00 C ATOM 912 C SER A 64 -11.934 -2.538 -5.310 1.00 0.00 C ATOM 913 O SER A 64 -11.557 -1.985 -6.343 1.00 0.00 O ATOM 914 CB SER A 64 -10.687 -0.767 -4.104 1.00 0.00 C ATOM 915 OG SER A 64 -10.529 -0.005 -2.903 1.00 0.00 O ATOM 0 H SER A 64 -10.285 -3.222 -3.210 1.00 0.00 H new ATOM 0 HA SER A 64 -12.666 -1.530 -3.560 1.00 0.00 H new ATOM 0 HB2 SER A 64 -9.724 -1.188 -4.395 1.00 0.00 H new ATOM 0 HB3 SER A 64 -11.004 -0.107 -4.912 1.00 0.00 H new ATOM 0 HG SER A 64 -10.147 -0.574 -2.202 1.00 0.00 H new ATOM 921 N GLU A 65 -12.555 -3.736 -5.351 1.00 0.00 N ATOM 922 CA GLU A 65 -12.895 -4.526 -6.534 1.00 0.00 C ATOM 923 C GLU A 65 -13.752 -3.835 -7.585 1.00 0.00 C ATOM 924 O GLU A 65 -13.754 -4.187 -8.765 1.00 0.00 O ATOM 925 CB GLU A 65 -13.494 -5.907 -6.156 1.00 0.00 C ATOM 926 CG GLU A 65 -14.942 -5.923 -5.597 1.00 0.00 C ATOM 927 CD GLU A 65 -15.061 -5.294 -4.219 1.00 0.00 C ATOM 928 OE1 GLU A 65 -14.134 -5.093 -3.452 1.00 0.00 O ATOM 929 OE2 GLU A 65 -16.337 -4.899 -3.895 1.00 0.00 O ATOM 0 H GLU A 65 -12.849 -4.202 -4.493 1.00 0.00 H new ATOM 0 HA GLU A 65 -11.930 -4.667 -7.021 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -13.467 -6.541 -7.042 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -12.841 -6.367 -5.415 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -15.597 -5.393 -6.289 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -15.295 -6.953 -5.550 1.00 0.00 H new ATOM 937 N ILE A 66 -14.453 -2.792 -7.134 1.00 0.00 N ATOM 938 CA ILE A 66 -15.364 -1.936 -7.853 1.00 0.00 C ATOM 939 C ILE A 66 -15.392 -0.658 -7.042 1.00 0.00 C ATOM 940 O ILE A 66 -15.082 -0.661 -5.848 1.00 0.00 O ATOM 941 CB ILE A 66 -16.820 -2.420 -7.962 1.00 0.00 C ATOM 942 CG1 ILE A 66 -17.496 -2.719 -6.600 1.00 0.00 C ATOM 943 CG2 ILE A 66 -16.904 -3.644 -8.893 1.00 0.00 C ATOM 944 CD1 ILE A 66 -19.011 -2.938 -6.713 1.00 0.00 C ATOM 0 H ILE A 66 -14.380 -2.509 -6.157 1.00 0.00 H new ATOM 0 HA ILE A 66 -15.008 -1.868 -8.881 1.00 0.00 H new ATOM 0 HB ILE A 66 -17.383 -1.589 -8.388 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -17.039 -3.606 -6.162 1.00 0.00 H new ATOM 0 HG13 ILE A 66 -17.305 -1.891 -5.917 1.00 0.00 H new ATOM 0 HG21 ILE A 66 -17.939 -3.978 -8.963 1.00 0.00 H new ATOM 0 HG22 ILE A 66 -16.543 -3.372 -9.885 1.00 0.00 H new ATOM 0 HG23 ILE A 66 -16.289 -4.450 -8.491 1.00 0.00 H new ATOM 0 HD11 ILE A 66 -19.424 -3.143 -5.725 1.00 0.00 H new ATOM 0 HD12 ILE A 66 -19.478 -2.043 -7.123 1.00 0.00 H new ATOM 0 HD13 ILE A 66 -19.208 -3.784 -7.371 1.00 0.00 H new ATOM 956 N GLU A 67 -15.730 0.475 -7.677 1.00 0.00 N ATOM 957 CA GLU A 67 -15.790 1.770 -7.011 1.00 0.00 C ATOM 958 C GLU A 67 -17.169 2.488 -7.184 1.00 0.00 C ATOM 959 O GLU A 67 -17.542 3.212 -6.080 1.00 0.00 O ATOM 960 CB GLU A 67 -14.625 2.681 -7.472 1.00 0.00 C ATOM 961 CG GLU A 67 -14.773 3.327 -8.871 1.00 0.00 C ATOM 962 CD GLU A 67 -13.451 3.920 -9.343 1.00 0.00 C ATOM 963 OE1 GLU A 67 -12.361 3.761 -8.824 1.00 0.00 O ATOM 964 OE2 GLU A 67 -13.585 4.656 -10.497 1.00 0.00 O ATOM 965 OXT GLU A 67 -17.889 2.447 -8.168 1.00 0.00 O ATOM 0 H GLU A 67 -15.968 0.511 -8.668 1.00 0.00 H new ATOM 0 HA GLU A 67 -15.681 1.575 -5.944 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -14.503 3.478 -6.738 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -13.707 2.094 -7.461 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -15.116 2.579 -9.586 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -15.534 4.107 -8.836 1.00 0.00 H new TER 973 GLU A 67 HETATM 974 CL CL A 68 -1.055 9.279 -5.368 1.00 0.00 CL HETATM 975 CL CL A 69 -0.525 -10.919 -4.396 1.00 0.00 CL HETATM 976 CL CL A 70 -5.072 -8.727 9.971 1.00 0.00 CL HETATM 977 CL CL A 71 -8.892 -4.537 -4.703 1.00 0.00 CL HETATM 978 CL CL A 72 -0.896 -10.433 5.285 1.00 0.00 CL HETATM 979 CL CL A 73 17.286 6.800 -18.995 1.00 0.00 CL HETATM 980 CL CL A 74 7.307 14.363 4.941 1.00 0.00 CL HETATM 981 CL CL A 75 6.830 1.960 9.497 1.00 0.00 CL HETATM 982 CL CL A 76 9.756 -7.303 -3.830 1.00 0.00 CL HETATM 983 CL CL A 77 4.494 -9.494 13.358 1.00 0.00 CL HETATM 984 CL CL A 78 2.353 -3.291 -8.776 1.00 0.00 CL