USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 456 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 58 THR OG1 : rot 140:sc= 1.13 USER MOD Set 1.2: A 61 SER OG : rot 85:sc= 0.523 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 143:sc= -0.15 (180deg=-0.943) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.55! C(o=-2.6!,f=-10!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.259 K(o=-0.26,f=-1.7) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -78:sc= -1.82! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.0515 X(o=-0.052,f=0) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -0.0197 K(o=-0.02,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.562 -3.613 -5.471 1.00 0.00 N ATOM 2 CA GLY A 1 11.737 -2.618 -4.727 1.00 0.00 C ATOM 3 C GLY A 1 12.277 -2.468 -3.303 1.00 0.00 C ATOM 4 O GLY A 1 11.903 -3.198 -2.407 1.00 0.00 O ATOM 0 H1 GLY A 1 12.195 -3.714 -6.439 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.549 -3.287 -5.508 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.519 -4.532 -4.986 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.760 -1.656 -5.239 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.696 -2.940 -4.700 1.00 0.00 H new ATOM 10 N LYS A 2 13.152 -1.525 -3.089 1.00 0.00 N ATOM 11 CA LYS A 2 13.716 -1.325 -1.723 1.00 0.00 C ATOM 12 C LYS A 2 12.637 -0.747 -0.804 1.00 0.00 C ATOM 13 O LYS A 2 11.461 -0.801 -1.101 1.00 0.00 O ATOM 14 CB LYS A 2 14.898 -0.355 -1.794 1.00 0.00 C ATOM 15 CG LYS A 2 15.895 -0.840 -2.850 1.00 0.00 C ATOM 16 CD LYS A 2 16.570 -2.127 -2.368 1.00 0.00 C ATOM 17 CE LYS A 2 16.154 -3.291 -3.270 1.00 0.00 C ATOM 18 NZ LYS A 2 16.571 -3.006 -4.673 1.00 0.00 N ATOM 0 H LYS A 2 13.502 -0.883 -3.801 1.00 0.00 H new ATOM 0 HA LYS A 2 14.055 -2.283 -1.328 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.546 0.646 -2.044 1.00 0.00 H new ATOM 0 HB3 LYS A 2 15.386 -0.288 -0.822 1.00 0.00 H new ATOM 0 HG2 LYS A 2 15.381 -1.019 -3.794 1.00 0.00 H new ATOM 0 HG3 LYS A 2 16.645 -0.072 -3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.654 -2.010 -2.384 1.00 0.00 H new ATOM 0 HD3 LYS A 2 16.287 -2.334 -1.336 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.614 -4.216 -2.923 1.00 0.00 H new ATOM 0 HE3 LYS A 2 15.075 -3.434 -3.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.883 -3.887 -5.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 15.767 -2.610 -5.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.354 -2.322 -4.670 1.00 0.00 H new ATOM 32 N GLU A 3 13.029 -0.192 0.312 1.00 0.00 N ATOM 33 CA GLU A 3 12.025 0.389 1.247 1.00 0.00 C ATOM 34 C GLU A 3 11.410 1.641 0.618 1.00 0.00 C ATOM 35 O GLU A 3 11.875 2.742 0.827 1.00 0.00 O ATOM 36 CB GLU A 3 12.703 0.758 2.563 1.00 0.00 C ATOM 37 CG GLU A 3 12.120 -0.094 3.693 1.00 0.00 C ATOM 38 CD GLU A 3 11.993 0.755 4.959 1.00 0.00 C ATOM 39 OE1 GLU A 3 12.839 1.610 5.164 1.00 0.00 O ATOM 40 OE2 GLU A 3 11.051 0.535 5.702 1.00 0.00 O ATOM 0 H GLU A 3 14.000 -0.116 0.615 1.00 0.00 H new ATOM 0 HA GLU A 3 11.242 -0.344 1.440 1.00 0.00 H new ATOM 0 HB2 GLU A 3 13.778 0.596 2.488 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.554 1.816 2.777 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.144 -0.482 3.403 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.762 -0.954 3.882 1.00 0.00 H new ATOM 47 N CYS A 4 10.370 1.472 -0.154 1.00 0.00 N ATOM 48 CA CYS A 4 9.711 2.640 -0.813 1.00 0.00 C ATOM 49 C CYS A 4 8.471 2.143 -1.566 1.00 0.00 C ATOM 50 O CYS A 4 8.406 2.217 -2.777 1.00 0.00 O ATOM 51 CB CYS A 4 10.676 3.267 -1.827 1.00 0.00 C ATOM 52 SG CYS A 4 11.600 4.643 -1.106 1.00 0.00 S ATOM 0 H CYS A 4 9.944 0.568 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 4 9.434 3.378 -0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.372 2.508 -2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.116 3.619 -2.693 1.00 0.00 H new ATOM 57 N ASP A 5 7.490 1.629 -0.868 1.00 0.00 N ATOM 58 CA ASP A 5 6.267 1.122 -1.564 1.00 0.00 C ATOM 59 C ASP A 5 5.857 2.103 -2.665 1.00 0.00 C ATOM 60 O ASP A 5 5.332 1.716 -3.689 1.00 0.00 O ATOM 61 CB ASP A 5 5.116 0.968 -0.564 1.00 0.00 C ATOM 62 CG ASP A 5 4.137 -0.088 -1.081 1.00 0.00 C ATOM 63 OD1 ASP A 5 3.834 -0.058 -2.264 1.00 0.00 O ATOM 64 OD2 ASP A 5 3.706 -0.909 -0.288 1.00 0.00 O ATOM 0 H ASP A 5 7.482 1.538 0.148 1.00 0.00 H new ATOM 0 HA ASP A 5 6.489 0.150 -2.004 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.503 0.675 0.412 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.604 1.921 -0.431 1.00 0.00 H new ATOM 69 N CYS A 6 6.096 3.370 -2.463 1.00 0.00 N ATOM 70 CA CYS A 6 5.724 4.375 -3.500 1.00 0.00 C ATOM 71 C CYS A 6 6.949 5.227 -3.848 1.00 0.00 C ATOM 72 O CYS A 6 7.969 5.157 -3.192 1.00 0.00 O ATOM 73 CB CYS A 6 4.603 5.272 -2.962 1.00 0.00 C ATOM 74 SG CYS A 6 5.268 6.395 -1.706 1.00 0.00 S ATOM 0 H CYS A 6 6.533 3.753 -1.625 1.00 0.00 H new ATOM 0 HA CYS A 6 5.376 3.863 -4.397 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.160 5.844 -3.777 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.809 4.660 -2.533 1.00 0.00 H new ATOM 79 N SER A 7 6.862 6.028 -4.877 1.00 0.00 N ATOM 80 CA SER A 7 8.027 6.875 -5.260 1.00 0.00 C ATOM 81 C SER A 7 7.699 8.351 -5.019 1.00 0.00 C ATOM 82 O SER A 7 8.574 9.193 -4.999 1.00 0.00 O ATOM 83 CB SER A 7 8.347 6.660 -6.740 1.00 0.00 C ATOM 84 OG SER A 7 7.323 5.873 -7.334 1.00 0.00 O ATOM 0 H SER A 7 6.036 6.132 -5.467 1.00 0.00 H new ATOM 0 HA SER A 7 8.889 6.596 -4.654 1.00 0.00 H new ATOM 0 HB2 SER A 7 8.425 7.620 -7.250 1.00 0.00 H new ATOM 0 HB3 SER A 7 9.311 6.163 -6.847 1.00 0.00 H new ATOM 0 HG SER A 7 7.525 5.735 -8.283 1.00 0.00 H new ATOM 90 N SER A 8 6.447 8.674 -4.837 1.00 0.00 N ATOM 91 CA SER A 8 6.075 10.097 -4.599 1.00 0.00 C ATOM 92 C SER A 8 5.851 10.323 -3.097 1.00 0.00 C ATOM 93 O SER A 8 5.115 9.588 -2.471 1.00 0.00 O ATOM 94 CB SER A 8 4.790 10.419 -5.357 1.00 0.00 C ATOM 95 OG SER A 8 5.043 11.464 -6.288 1.00 0.00 O ATOM 0 H SER A 8 5.668 8.016 -4.843 1.00 0.00 H new ATOM 0 HA SER A 8 6.878 10.746 -4.949 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.429 9.532 -5.878 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.008 10.719 -4.659 1.00 0.00 H new ATOM 0 HG SER A 8 4.220 11.672 -6.778 1.00 0.00 H new ATOM 101 N PRO A 9 6.493 11.334 -2.562 1.00 0.00 N ATOM 102 CA PRO A 9 6.382 11.675 -1.132 1.00 0.00 C ATOM 103 C PRO A 9 5.079 12.434 -0.863 1.00 0.00 C ATOM 104 O PRO A 9 4.732 12.711 0.268 1.00 0.00 O ATOM 105 CB PRO A 9 7.594 12.575 -0.881 1.00 0.00 C ATOM 106 CG PRO A 9 7.997 13.158 -2.257 1.00 0.00 C ATOM 107 CD PRO A 9 7.389 12.229 -3.325 1.00 0.00 C ATOM 0 HA PRO A 9 6.365 10.799 -0.484 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.348 13.371 -0.179 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.415 12.007 -0.444 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.623 14.176 -2.371 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.082 13.204 -2.356 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.840 12.794 -4.078 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.161 11.666 -3.849 1.00 0.00 H new ATOM 115 N GLU A 10 4.358 12.775 -1.896 1.00 0.00 N ATOM 116 CA GLU A 10 3.082 13.519 -1.702 1.00 0.00 C ATOM 117 C GLU A 10 1.902 12.547 -1.784 1.00 0.00 C ATOM 118 O GLU A 10 0.791 12.873 -1.412 1.00 0.00 O ATOM 119 CB GLU A 10 2.943 14.584 -2.793 1.00 0.00 C ATOM 120 CG GLU A 10 4.247 15.380 -2.899 1.00 0.00 C ATOM 121 CD GLU A 10 4.268 16.155 -4.217 1.00 0.00 C ATOM 122 OE1 GLU A 10 3.438 15.869 -5.064 1.00 0.00 O ATOM 123 OE2 GLU A 10 5.115 17.022 -4.357 1.00 0.00 O ATOM 0 H GLU A 10 4.598 12.570 -2.866 1.00 0.00 H new ATOM 0 HA GLU A 10 3.087 13.998 -0.723 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.713 14.113 -3.749 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.114 15.253 -2.560 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.334 16.069 -2.059 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.102 14.706 -2.848 1.00 0.00 H new ATOM 130 N ASN A 11 2.131 11.356 -2.266 1.00 0.00 N ATOM 131 CA ASN A 11 1.021 10.366 -2.370 1.00 0.00 C ATOM 132 C ASN A 11 0.440 10.105 -0.975 1.00 0.00 C ATOM 133 O ASN A 11 1.171 9.809 -0.052 1.00 0.00 O ATOM 134 CB ASN A 11 1.566 9.055 -2.944 1.00 0.00 C ATOM 135 CG ASN A 11 0.451 8.314 -3.687 1.00 0.00 C ATOM 136 OD1 ASN A 11 -0.620 8.109 -3.155 1.00 0.00 O ATOM 137 ND2 ASN A 11 0.661 7.896 -4.905 1.00 0.00 N ATOM 0 H ASN A 11 3.039 11.025 -2.592 1.00 0.00 H new ATOM 0 HA ASN A 11 0.241 10.758 -3.023 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.394 9.260 -3.622 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.959 8.431 -2.141 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.074 7.398 -5.407 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.560 8.067 -5.355 1.00 0.00 H new ATOM 144 N PRO A 12 -0.861 10.222 -0.858 1.00 0.00 N ATOM 145 CA PRO A 12 -1.564 10.002 0.419 1.00 0.00 C ATOM 146 C PRO A 12 -1.721 8.503 0.698 1.00 0.00 C ATOM 147 O PRO A 12 -2.077 8.100 1.787 1.00 0.00 O ATOM 148 CB PRO A 12 -2.928 10.663 0.197 1.00 0.00 C ATOM 149 CG PRO A 12 -3.144 10.717 -1.334 1.00 0.00 C ATOM 150 CD PRO A 12 -1.751 10.587 -1.980 1.00 0.00 C ATOM 0 HA PRO A 12 -1.031 10.413 1.276 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.720 10.091 0.681 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.949 11.664 0.628 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.800 9.910 -1.661 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.620 11.653 -1.625 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.743 9.824 -2.758 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.440 11.522 -2.447 1.00 0.00 H new ATOM 158 N CYS A 13 -1.459 7.674 -0.277 1.00 0.00 N ATOM 159 CA CYS A 13 -1.589 6.228 -0.087 1.00 0.00 C ATOM 160 C CYS A 13 -0.333 5.689 0.603 1.00 0.00 C ATOM 161 O CYS A 13 -0.337 4.612 1.164 1.00 0.00 O ATOM 162 CB CYS A 13 -1.741 5.589 -1.469 1.00 0.00 C ATOM 163 SG CYS A 13 -1.335 3.850 -1.361 1.00 0.00 S ATOM 0 H CYS A 13 -1.156 7.958 -1.209 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.454 5.995 0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.762 5.715 -1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.086 6.084 -2.186 1.00 0.00 H new ATOM 168 N CYS A 14 0.755 6.400 0.538 1.00 0.00 N ATOM 169 CA CYS A 14 1.992 5.865 1.162 1.00 0.00 C ATOM 170 C CYS A 14 2.632 6.874 2.104 1.00 0.00 C ATOM 171 O CYS A 14 2.779 8.041 1.797 1.00 0.00 O ATOM 172 CB CYS A 14 2.983 5.502 0.055 1.00 0.00 C ATOM 173 SG CYS A 14 3.638 7.015 -0.691 1.00 0.00 S ATOM 0 H CYS A 14 0.842 7.312 0.089 1.00 0.00 H new ATOM 0 HA CYS A 14 1.728 4.985 1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.797 4.904 0.464 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.490 4.894 -0.704 1.00 0.00 H new ATOM 178 N ASP A 15 3.039 6.406 3.250 1.00 0.00 N ATOM 179 CA ASP A 15 3.705 7.295 4.233 1.00 0.00 C ATOM 180 C ASP A 15 4.928 7.933 3.572 1.00 0.00 C ATOM 181 O ASP A 15 5.763 7.251 3.004 1.00 0.00 O ATOM 182 CB ASP A 15 4.151 6.471 5.432 1.00 0.00 C ATOM 183 CG ASP A 15 4.045 7.314 6.705 1.00 0.00 C ATOM 184 OD1 ASP A 15 3.166 8.158 6.759 1.00 0.00 O ATOM 185 OD2 ASP A 15 4.845 7.103 7.601 1.00 0.00 O ATOM 0 H ASP A 15 2.936 5.436 3.548 1.00 0.00 H new ATOM 0 HA ASP A 15 3.014 8.071 4.562 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.532 5.578 5.523 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.178 6.134 5.292 1.00 0.00 H new ATOM 190 N ALA A 16 5.033 9.233 3.629 1.00 0.00 N ATOM 191 CA ALA A 16 6.188 9.919 2.998 1.00 0.00 C ATOM 192 C ALA A 16 7.310 10.109 4.022 1.00 0.00 C ATOM 193 O ALA A 16 8.088 11.037 3.937 1.00 0.00 O ATOM 194 CB ALA A 16 5.742 11.286 2.475 1.00 0.00 C ATOM 0 H ALA A 16 4.363 9.849 4.089 1.00 0.00 H new ATOM 0 HA ALA A 16 6.557 9.310 2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.589 11.792 2.011 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.950 11.153 1.738 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.369 11.888 3.303 1.00 0.00 H new ATOM 200 N ALA A 17 7.403 9.239 4.989 1.00 0.00 N ATOM 201 CA ALA A 17 8.479 9.377 6.009 1.00 0.00 C ATOM 202 C ALA A 17 9.330 8.107 6.015 1.00 0.00 C ATOM 203 O ALA A 17 10.519 8.142 6.266 1.00 0.00 O ATOM 204 CB ALA A 17 7.852 9.585 7.390 1.00 0.00 C ATOM 0 H ALA A 17 6.782 8.440 5.117 1.00 0.00 H new ATOM 0 HA ALA A 17 9.106 10.235 5.768 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.640 9.686 8.136 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.243 10.489 7.381 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.225 8.728 7.638 1.00 0.00 H new ATOM 210 N THR A 18 8.727 6.986 5.735 1.00 0.00 N ATOM 211 CA THR A 18 9.488 5.708 5.717 1.00 0.00 C ATOM 212 C THR A 18 9.439 5.117 4.300 1.00 0.00 C ATOM 213 O THR A 18 9.978 4.058 4.040 1.00 0.00 O ATOM 214 CB THR A 18 8.863 4.748 6.741 1.00 0.00 C ATOM 215 OG1 THR A 18 9.586 4.833 7.960 1.00 0.00 O ATOM 216 CG2 THR A 18 8.893 3.301 6.236 1.00 0.00 C ATOM 0 H THR A 18 7.734 6.901 5.517 1.00 0.00 H new ATOM 0 HA THR A 18 10.532 5.873 5.985 1.00 0.00 H new ATOM 0 HB THR A 18 7.823 5.036 6.894 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.191 4.224 8.618 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.444 2.646 6.982 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.331 3.229 5.305 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.925 2.998 6.061 1.00 0.00 H new ATOM 224 N CYS A 19 8.796 5.790 3.385 1.00 0.00 N ATOM 225 CA CYS A 19 8.709 5.264 1.995 1.00 0.00 C ATOM 226 C CYS A 19 7.976 3.929 1.998 1.00 0.00 C ATOM 227 O CYS A 19 8.572 2.883 1.831 1.00 0.00 O ATOM 228 CB CYS A 19 10.101 5.051 1.423 1.00 0.00 C ATOM 229 SG CYS A 19 10.183 5.762 -0.228 1.00 0.00 S ATOM 0 H CYS A 19 8.327 6.682 3.541 1.00 0.00 H new ATOM 0 HA CYS A 19 8.171 5.989 1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 19 10.847 5.515 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.331 3.986 1.384 1.00 0.00 H new ATOM 234 N LYS A 20 6.690 3.950 2.177 1.00 0.00 N ATOM 235 CA LYS A 20 5.929 2.674 2.178 1.00 0.00 C ATOM 236 C LYS A 20 4.438 2.980 2.236 1.00 0.00 C ATOM 237 O LYS A 20 4.041 4.119 2.350 1.00 0.00 O ATOM 238 CB LYS A 20 6.332 1.835 3.388 1.00 0.00 C ATOM 239 CG LYS A 20 7.342 0.771 2.960 1.00 0.00 C ATOM 240 CD LYS A 20 6.766 -0.618 3.237 1.00 0.00 C ATOM 241 CE LYS A 20 7.808 -1.465 3.971 1.00 0.00 C ATOM 242 NZ LYS A 20 7.733 -2.873 3.487 1.00 0.00 N ATOM 0 H LYS A 20 6.133 4.792 2.322 1.00 0.00 H new ATOM 0 HA LYS A 20 6.151 2.115 1.269 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.765 2.473 4.158 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.452 1.362 3.824 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.571 0.877 1.900 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.278 0.903 3.503 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.861 -0.535 3.838 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.484 -1.100 2.301 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.806 -1.063 3.799 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.631 -1.429 5.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.441 -3.450 3.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.783 -3.254 3.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.923 -2.899 2.465 1.00 0.00 H new ATOM 256 N LEU A 21 3.606 1.982 2.147 1.00 0.00 N ATOM 257 CA LEU A 21 2.144 2.249 2.184 1.00 0.00 C ATOM 258 C LEU A 21 1.585 2.040 3.574 1.00 0.00 C ATOM 259 O LEU A 21 2.139 1.328 4.388 1.00 0.00 O ATOM 260 CB LEU A 21 1.406 1.293 1.267 1.00 0.00 C ATOM 261 CG LEU A 21 0.984 2.032 -0.006 1.00 0.00 C ATOM 262 CD1 LEU A 21 2.214 2.582 -0.724 1.00 0.00 C ATOM 263 CD2 LEU A 21 0.268 1.075 -0.934 1.00 0.00 C ATOM 0 H LEU A 21 3.872 1.002 2.051 1.00 0.00 H new ATOM 0 HA LEU A 21 2.005 3.283 1.869 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.046 0.447 1.014 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.529 0.889 1.774 1.00 0.00 H new ATOM 0 HG LEU A 21 0.322 2.853 0.268 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.904 3.106 -1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.740 3.274 -0.066 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.878 1.759 -0.991 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.032 1.602 -1.840 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.936 0.254 -1.196 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.616 0.678 -0.436 1.00 0.00 H new ATOM 275 N ARG A 22 0.453 2.617 3.825 1.00 0.00 N ATOM 276 CA ARG A 22 -0.192 2.412 5.135 1.00 0.00 C ATOM 277 C ARG A 22 -0.806 1.003 5.118 1.00 0.00 C ATOM 278 O ARG A 22 -1.548 0.671 4.216 1.00 0.00 O ATOM 279 CB ARG A 22 -1.292 3.458 5.340 1.00 0.00 C ATOM 280 CG ARG A 22 -0.876 4.427 6.449 1.00 0.00 C ATOM 281 CD ARG A 22 -2.050 4.648 7.404 1.00 0.00 C ATOM 282 NE ARG A 22 -2.195 6.104 7.685 1.00 0.00 N ATOM 283 CZ ARG A 22 -3.072 6.813 7.026 1.00 0.00 C ATOM 284 NH1 ARG A 22 -3.336 6.531 5.780 1.00 0.00 N ATOM 285 NH2 ARG A 22 -3.683 7.805 7.613 1.00 0.00 N ATOM 0 H ARG A 22 -0.052 3.222 3.178 1.00 0.00 H new ATOM 0 HA ARG A 22 0.529 2.512 5.946 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.467 4.004 4.413 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.230 2.968 5.603 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.021 4.027 6.994 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.562 5.377 6.017 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.968 4.258 6.965 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.885 4.102 8.333 1.00 0.00 H new ATOM 0 HE ARG A 22 -1.609 6.547 8.392 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.858 5.757 5.320 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.021 7.085 5.266 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.476 8.027 8.587 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.368 8.359 7.098 1.00 0.00 H new ATOM 299 N PRO A 23 -0.479 0.218 6.109 1.00 0.00 N ATOM 300 CA PRO A 23 -0.982 -1.165 6.233 1.00 0.00 C ATOM 301 C PRO A 23 -2.507 -1.185 6.371 1.00 0.00 C ATOM 302 O PRO A 23 -3.058 -1.255 7.452 1.00 0.00 O ATOM 303 CB PRO A 23 -0.266 -1.698 7.481 1.00 0.00 C ATOM 304 CG PRO A 23 0.185 -0.449 8.272 1.00 0.00 C ATOM 305 CD PRO A 23 0.395 0.641 7.207 1.00 0.00 C ATOM 0 HA PRO A 23 -0.780 -1.781 5.357 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -0.932 -2.320 8.079 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.588 -2.317 7.207 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.569 -0.149 9.000 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.104 -0.643 8.825 1.00 0.00 H new ATOM 0 HD2 PRO A 23 0.120 1.627 7.582 1.00 0.00 H new ATOM 0 HD3 PRO A 23 1.437 0.699 6.892 1.00 0.00 H new ATOM 313 N GLY A 24 -3.175 -1.127 5.255 1.00 0.00 N ATOM 314 CA GLY A 24 -4.663 -1.141 5.223 1.00 0.00 C ATOM 315 C GLY A 24 -5.063 -1.050 3.752 1.00 0.00 C ATOM 316 O GLY A 24 -5.978 -1.700 3.288 1.00 0.00 O ATOM 0 H GLY A 24 -2.737 -1.069 4.335 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.053 -2.053 5.676 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.072 -0.304 5.789 1.00 0.00 H new ATOM 320 N ALA A 25 -4.333 -0.256 3.022 1.00 0.00 N ATOM 321 CA ALA A 25 -4.570 -0.089 1.570 1.00 0.00 C ATOM 322 C ALA A 25 -3.858 -1.225 0.836 1.00 0.00 C ATOM 323 O ALA A 25 -3.626 -2.275 1.401 1.00 0.00 O ATOM 324 CB ALA A 25 -3.978 1.235 1.152 1.00 0.00 C ATOM 0 H ALA A 25 -3.559 0.299 3.387 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.634 -0.111 1.336 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.138 1.384 0.084 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.459 2.040 1.707 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.908 1.238 1.362 1.00 0.00 H new ATOM 330 N GLN A 26 -3.498 -1.043 -0.408 1.00 0.00 N ATOM 331 CA GLN A 26 -2.798 -2.158 -1.109 1.00 0.00 C ATOM 332 C GLN A 26 -1.780 -1.663 -2.149 1.00 0.00 C ATOM 333 O GLN A 26 -1.076 -2.457 -2.741 1.00 0.00 O ATOM 334 CB GLN A 26 -3.827 -3.056 -1.788 1.00 0.00 C ATOM 335 CG GLN A 26 -4.008 -4.328 -0.960 1.00 0.00 C ATOM 336 CD GLN A 26 -5.479 -4.478 -0.570 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.358 -4.061 -1.298 1.00 0.00 O ATOM 338 NE2 GLN A 26 -5.787 -5.058 0.558 1.00 0.00 N ATOM 0 H GLN A 26 -3.653 -0.196 -0.955 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.241 -2.714 -0.355 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -4.778 -2.532 -1.884 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.499 -3.308 -2.796 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.682 -5.197 -1.532 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.386 -4.284 -0.066 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.049 -5.408 1.169 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.765 -5.161 0.828 1.00 0.00 H new ATOM 347 N CYS A 27 -1.665 -0.384 -2.381 1.00 0.00 N ATOM 348 CA CYS A 27 -0.655 0.074 -3.385 1.00 0.00 C ATOM 349 C CYS A 27 -0.679 1.598 -3.526 1.00 0.00 C ATOM 350 O CYS A 27 -1.721 2.217 -3.526 1.00 0.00 O ATOM 351 CB CYS A 27 -0.945 -0.559 -4.740 1.00 0.00 C ATOM 352 SG CYS A 27 -2.702 -0.391 -5.128 1.00 0.00 S ATOM 0 H CYS A 27 -2.211 0.351 -1.932 1.00 0.00 H new ATOM 0 HA CYS A 27 0.332 -0.233 -3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.345 -0.078 -5.513 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.665 -1.612 -4.728 1.00 0.00 H new ATOM 357 N GLY A 28 0.472 2.204 -3.657 1.00 0.00 N ATOM 358 CA GLY A 28 0.530 3.686 -3.803 1.00 0.00 C ATOM 359 C GLY A 28 0.831 4.058 -5.247 1.00 0.00 C ATOM 360 O GLY A 28 0.936 5.219 -5.586 1.00 0.00 O ATOM 0 H GLY A 28 1.377 1.733 -3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.418 4.127 -3.496 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.298 4.094 -3.146 1.00 0.00 H new ATOM 364 N GLU A 29 0.966 3.092 -6.106 1.00 0.00 N ATOM 365 CA GLU A 29 1.256 3.425 -7.528 1.00 0.00 C ATOM 366 C GLU A 29 1.379 2.149 -8.368 1.00 0.00 C ATOM 367 O GLU A 29 2.094 1.230 -8.022 1.00 0.00 O ATOM 368 CB GLU A 29 2.561 4.218 -7.589 1.00 0.00 C ATOM 369 CG GLU A 29 3.691 3.384 -6.983 1.00 0.00 C ATOM 370 CD GLU A 29 4.556 2.804 -8.103 1.00 0.00 C ATOM 371 OE1 GLU A 29 4.836 3.527 -9.045 1.00 0.00 O ATOM 372 OE2 GLU A 29 4.925 1.646 -8.000 1.00 0.00 O ATOM 0 H GLU A 29 0.890 2.098 -5.892 1.00 0.00 H new ATOM 0 HA GLU A 29 0.438 4.020 -7.934 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.796 4.473 -8.622 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.455 5.157 -7.045 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.299 4.002 -6.323 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.277 2.579 -6.375 1.00 0.00 H new ATOM 379 N GLY A 30 0.686 2.097 -9.476 1.00 0.00 N ATOM 380 CA GLY A 30 0.751 0.897 -10.357 1.00 0.00 C ATOM 381 C GLY A 30 -0.161 1.111 -11.569 1.00 0.00 C ATOM 382 O GLY A 30 -1.022 1.968 -11.565 1.00 0.00 O ATOM 0 H GLY A 30 0.073 2.841 -9.809 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.777 0.727 -10.684 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.441 0.009 -9.806 1.00 0.00 H new ATOM 386 N LEU A 31 0.017 0.337 -12.608 1.00 0.00 N ATOM 387 CA LEU A 31 -0.847 0.505 -13.814 1.00 0.00 C ATOM 388 C LEU A 31 -2.308 0.286 -13.425 1.00 0.00 C ATOM 389 O LEU A 31 -3.208 0.863 -14.001 1.00 0.00 O ATOM 390 CB LEU A 31 -0.457 -0.516 -14.880 1.00 0.00 C ATOM 391 CG LEU A 31 -0.012 0.209 -16.152 1.00 0.00 C ATOM 392 CD1 LEU A 31 -1.224 0.861 -16.819 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.014 1.287 -15.794 1.00 0.00 C ATOM 0 H LEU A 31 0.719 -0.400 -12.674 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.714 1.512 -14.210 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.349 -1.151 -14.511 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.302 -1.168 -15.099 1.00 0.00 H new ATOM 0 HG LEU A 31 0.439 -0.508 -16.838 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.907 1.377 -17.725 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.955 0.094 -17.075 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.676 1.577 -16.133 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.331 1.803 -16.700 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.564 2.004 -15.107 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.879 0.823 -15.320 1.00 0.00 H new ATOM 405 N CYS A 32 -2.550 -0.552 -12.455 1.00 0.00 N ATOM 406 CA CYS A 32 -3.957 -0.816 -12.033 1.00 0.00 C ATOM 407 C CYS A 32 -4.082 -0.650 -10.520 1.00 0.00 C ATOM 408 O CYS A 32 -4.065 -1.612 -9.777 1.00 0.00 O ATOM 409 CB CYS A 32 -4.355 -2.246 -12.418 1.00 0.00 C ATOM 410 SG CYS A 32 -3.491 -2.736 -13.932 1.00 0.00 S ATOM 0 H CYS A 32 -1.837 -1.065 -11.937 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.616 -0.107 -12.534 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.107 -2.933 -11.609 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.433 -2.305 -12.568 1.00 0.00 H new ATOM 415 N CYS A 33 -4.212 0.561 -10.054 1.00 0.00 N ATOM 416 CA CYS A 33 -4.344 0.775 -8.587 1.00 0.00 C ATOM 417 C CYS A 33 -4.969 2.142 -8.311 1.00 0.00 C ATOM 418 O CYS A 33 -4.562 3.149 -8.856 1.00 0.00 O ATOM 419 CB CYS A 33 -2.967 0.697 -7.933 1.00 0.00 C ATOM 420 SG CYS A 33 -2.812 -0.889 -7.080 1.00 0.00 S ATOM 0 H CYS A 33 -4.232 1.407 -10.623 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.988 0.001 -8.170 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.186 0.798 -8.686 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.838 1.518 -7.228 1.00 0.00 H new ATOM 425 N GLU A 34 -5.959 2.179 -7.464 1.00 0.00 N ATOM 426 CA GLU A 34 -6.626 3.470 -7.140 1.00 0.00 C ATOM 427 C GLU A 34 -6.025 4.044 -5.853 1.00 0.00 C ATOM 428 O GLU A 34 -4.935 3.679 -5.451 1.00 0.00 O ATOM 429 CB GLU A 34 -8.133 3.240 -6.969 1.00 0.00 C ATOM 430 CG GLU A 34 -8.559 1.970 -7.712 1.00 0.00 C ATOM 431 CD GLU A 34 -10.086 1.912 -7.788 1.00 0.00 C ATOM 432 OE1 GLU A 34 -10.693 1.495 -6.814 1.00 0.00 O ATOM 433 OE2 GLU A 34 -10.624 2.286 -8.817 1.00 0.00 O ATOM 0 H GLU A 34 -6.337 1.365 -6.979 1.00 0.00 H new ATOM 0 HA GLU A 34 -6.469 4.180 -7.952 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.377 3.151 -5.911 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.686 4.098 -7.352 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -8.134 1.963 -8.716 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.176 1.089 -7.197 1.00 0.00 H new ATOM 440 N GLN A 35 -6.713 4.947 -5.211 1.00 0.00 N ATOM 441 CA GLN A 35 -6.166 5.558 -3.969 1.00 0.00 C ATOM 442 C GLN A 35 -5.857 4.472 -2.942 1.00 0.00 C ATOM 443 O GLN A 35 -6.706 4.054 -2.180 1.00 0.00 O ATOM 444 CB GLN A 35 -7.192 6.532 -3.388 1.00 0.00 C ATOM 445 CG GLN A 35 -6.579 7.932 -3.311 1.00 0.00 C ATOM 446 CD GLN A 35 -7.263 8.733 -2.201 1.00 0.00 C ATOM 447 OE1 GLN A 35 -6.907 8.616 -1.046 1.00 0.00 O ATOM 448 NE2 GLN A 35 -8.235 9.547 -2.505 1.00 0.00 N ATOM 0 H GLN A 35 -7.632 5.288 -5.494 1.00 0.00 H new ATOM 0 HA GLN A 35 -5.246 6.092 -4.209 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.087 6.549 -4.010 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.500 6.203 -2.396 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -5.509 7.861 -3.115 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -6.695 8.444 -4.266 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -8.534 9.645 -3.475 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -8.697 10.086 -1.772 1.00 0.00 H new ATOM 457 N CYS A 36 -4.634 4.018 -2.918 1.00 0.00 N ATOM 458 CA CYS A 36 -4.240 2.964 -1.945 1.00 0.00 C ATOM 459 C CYS A 36 -5.254 1.822 -1.980 1.00 0.00 C ATOM 460 O CYS A 36 -5.818 1.443 -0.972 1.00 0.00 O ATOM 461 CB CYS A 36 -4.173 3.561 -0.535 1.00 0.00 C ATOM 462 SG CYS A 36 -2.514 3.332 0.151 1.00 0.00 S ATOM 0 H CYS A 36 -3.887 4.335 -3.536 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.258 2.575 -2.215 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -4.419 4.622 -0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.911 3.082 0.108 1.00 0.00 H new ATOM 467 N LYS A 37 -5.483 1.264 -3.136 1.00 0.00 N ATOM 468 CA LYS A 37 -6.452 0.137 -3.237 1.00 0.00 C ATOM 469 C LYS A 37 -6.168 -0.660 -4.512 1.00 0.00 C ATOM 470 O LYS A 37 -6.062 -0.110 -5.587 1.00 0.00 O ATOM 471 CB LYS A 37 -7.877 0.690 -3.285 1.00 0.00 C ATOM 472 CG LYS A 37 -8.876 -0.439 -3.025 1.00 0.00 C ATOM 473 CD LYS A 37 -10.197 0.152 -2.525 1.00 0.00 C ATOM 474 CE LYS A 37 -10.004 0.718 -1.116 1.00 0.00 C ATOM 475 NZ LYS A 37 -10.908 0.010 -0.167 1.00 0.00 N ATOM 0 H LYS A 37 -5.042 1.539 -4.014 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.348 -0.514 -2.369 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.998 1.475 -2.539 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.070 1.142 -4.258 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.043 -1.008 -3.939 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.473 -1.132 -2.287 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.535 0.938 -3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.971 -0.616 -2.517 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.966 0.599 -0.804 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.218 1.787 -1.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.777 0.395 0.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.896 0.146 -0.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.683 -1.005 -0.166 1.00 0.00 H new ATOM 489 N PHE A 38 -6.043 -1.954 -4.402 1.00 0.00 N ATOM 490 CA PHE A 38 -5.767 -2.778 -5.611 1.00 0.00 C ATOM 491 C PHE A 38 -6.898 -2.598 -6.619 1.00 0.00 C ATOM 492 O PHE A 38 -8.048 -2.855 -6.324 1.00 0.00 O ATOM 493 CB PHE A 38 -5.684 -4.255 -5.222 1.00 0.00 C ATOM 494 CG PHE A 38 -4.245 -4.640 -4.982 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.254 -4.248 -5.890 1.00 0.00 C ATOM 496 CD2 PHE A 38 -3.901 -5.391 -3.852 1.00 0.00 C ATOM 497 CE1 PHE A 38 -1.919 -4.608 -5.668 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.567 -5.752 -3.630 1.00 0.00 C ATOM 499 CZ PHE A 38 -1.576 -5.359 -4.537 1.00 0.00 C ATOM 0 H PHE A 38 -6.120 -2.475 -3.529 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.822 -2.459 -6.050 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.274 -4.438 -4.324 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.108 -4.873 -6.013 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.519 -3.668 -6.762 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.665 -5.692 -3.151 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.154 -4.307 -6.369 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.302 -6.334 -2.759 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.546 -5.635 -4.364 1.00 0.00 H new ATOM 509 N SER A 39 -6.586 -2.172 -7.811 1.00 0.00 N ATOM 510 CA SER A 39 -7.655 -2.001 -8.829 1.00 0.00 C ATOM 511 C SER A 39 -8.448 -3.306 -8.910 1.00 0.00 C ATOM 512 O SER A 39 -8.183 -4.243 -8.185 1.00 0.00 O ATOM 513 CB SER A 39 -7.023 -1.695 -10.189 1.00 0.00 C ATOM 514 OG SER A 39 -6.226 -2.800 -10.595 1.00 0.00 O ATOM 0 H SER A 39 -5.643 -1.937 -8.121 1.00 0.00 H new ATOM 0 HA SER A 39 -8.313 -1.177 -8.554 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.800 -1.501 -10.929 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.412 -0.795 -10.125 1.00 0.00 H new ATOM 0 HG SER A 39 -5.373 -2.782 -10.114 1.00 0.00 H new ATOM 520 N ARG A 40 -9.415 -3.387 -9.776 1.00 0.00 N ATOM 521 CA ARG A 40 -10.199 -4.641 -9.876 1.00 0.00 C ATOM 522 C ARG A 40 -9.705 -5.463 -11.066 1.00 0.00 C ATOM 523 O ARG A 40 -9.370 -4.928 -12.105 1.00 0.00 O ATOM 524 CB ARG A 40 -11.678 -4.313 -10.059 1.00 0.00 C ATOM 525 CG ARG A 40 -12.484 -4.945 -8.922 1.00 0.00 C ATOM 526 CD ARG A 40 -12.268 -4.143 -7.637 1.00 0.00 C ATOM 527 NE ARG A 40 -13.445 -3.263 -7.397 1.00 0.00 N ATOM 528 CZ ARG A 40 -13.269 -2.037 -6.983 1.00 0.00 C ATOM 529 NH1 ARG A 40 -12.410 -1.786 -6.033 1.00 0.00 N ATOM 530 NH2 ARG A 40 -13.952 -1.063 -7.520 1.00 0.00 N ATOM 0 H ARG A 40 -9.694 -2.643 -10.415 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.070 -5.218 -8.960 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -11.824 -3.233 -10.066 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.029 -4.688 -11.020 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -13.543 -4.963 -9.179 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -12.175 -5.980 -8.774 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -12.128 -4.819 -6.793 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -11.362 -3.542 -7.718 1.00 0.00 H new ATOM 0 HE ARG A 40 -14.388 -3.618 -7.556 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -11.876 -2.547 -5.614 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -12.273 -0.828 -5.710 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -14.623 -1.260 -8.263 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -13.815 -0.105 -7.197 1.00 0.00 H new ATOM 544 N ALA A 41 -9.661 -6.759 -10.928 1.00 0.00 N ATOM 545 CA ALA A 41 -9.192 -7.610 -12.058 1.00 0.00 C ATOM 546 C ALA A 41 -9.941 -7.207 -13.325 1.00 0.00 C ATOM 547 O ALA A 41 -10.789 -6.336 -13.300 1.00 0.00 O ATOM 548 CB ALA A 41 -9.465 -9.081 -11.739 1.00 0.00 C ATOM 0 H ALA A 41 -9.929 -7.265 -10.084 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.121 -7.472 -12.207 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.122 -9.702 -12.566 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.933 -9.361 -10.830 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.535 -9.229 -11.594 1.00 0.00 H new ATOM 554 N GLY A 42 -9.633 -7.810 -14.440 1.00 0.00 N ATOM 555 CA GLY A 42 -10.333 -7.421 -15.687 1.00 0.00 C ATOM 556 C GLY A 42 -10.006 -5.958 -15.969 1.00 0.00 C ATOM 557 O GLY A 42 -10.796 -5.230 -16.537 1.00 0.00 O ATOM 0 H GLY A 42 -8.934 -8.547 -14.538 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.013 -8.051 -16.517 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.409 -7.558 -15.580 1.00 0.00 H new ATOM 561 N LYS A 43 -8.843 -5.516 -15.561 1.00 0.00 N ATOM 562 CA LYS A 43 -8.472 -4.096 -15.794 1.00 0.00 C ATOM 563 C LYS A 43 -7.479 -4.014 -16.953 1.00 0.00 C ATOM 564 O LYS A 43 -6.478 -4.693 -16.973 1.00 0.00 O ATOM 565 CB LYS A 43 -7.846 -3.522 -14.517 1.00 0.00 C ATOM 566 CG LYS A 43 -7.170 -2.179 -14.813 1.00 0.00 C ATOM 567 CD LYS A 43 -8.161 -1.045 -14.548 1.00 0.00 C ATOM 568 CE LYS A 43 -7.441 0.114 -13.856 1.00 0.00 C ATOM 569 NZ LYS A 43 -8.424 1.180 -13.521 1.00 0.00 N ATOM 0 H LYS A 43 -8.141 -6.077 -15.079 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.360 -3.517 -16.048 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.614 -3.390 -13.755 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -7.115 -4.224 -14.115 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.286 -2.058 -14.187 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.834 -2.149 -15.849 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.600 -0.705 -15.486 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.980 -1.402 -13.924 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -6.948 -0.239 -12.950 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.663 0.513 -14.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.935 1.968 -13.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -8.874 1.523 -14.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.151 0.795 -12.885 1.00 0.00 H new ATOM 583 N ILE A 44 -7.744 -3.186 -17.922 1.00 0.00 N ATOM 584 CA ILE A 44 -6.810 -3.085 -19.073 1.00 0.00 C ATOM 585 C ILE A 44 -5.594 -2.246 -18.677 1.00 0.00 C ATOM 586 O ILE A 44 -5.688 -1.060 -18.425 1.00 0.00 O ATOM 587 CB ILE A 44 -7.545 -2.466 -20.270 1.00 0.00 C ATOM 588 CG1 ILE A 44 -8.074 -3.594 -21.155 1.00 0.00 C ATOM 589 CG2 ILE A 44 -6.604 -1.586 -21.100 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.900 -4.462 -21.610 1.00 0.00 C ATOM 0 H ILE A 44 -8.562 -2.578 -17.967 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.459 -4.077 -19.358 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.361 -1.846 -19.898 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.797 -4.197 -20.605 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -8.595 -3.182 -22.019 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -7.151 -1.161 -21.941 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.214 -0.781 -20.477 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -5.777 -2.189 -21.473 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -7.268 -5.270 -22.242 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -6.194 -3.853 -22.174 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.400 -4.883 -20.738 1.00 0.00 H new ATOM 602 N CYS A 45 -4.448 -2.867 -18.640 1.00 0.00 N ATOM 603 CA CYS A 45 -3.206 -2.131 -18.282 1.00 0.00 C ATOM 604 C CYS A 45 -2.371 -1.932 -19.544 1.00 0.00 C ATOM 605 O CYS A 45 -1.377 -1.233 -19.538 1.00 0.00 O ATOM 606 CB CYS A 45 -2.386 -2.913 -17.249 1.00 0.00 C ATOM 607 SG CYS A 45 -2.604 -4.695 -17.472 1.00 0.00 S ATOM 0 H CYS A 45 -4.319 -3.858 -18.844 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.478 -1.169 -17.849 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.331 -2.656 -17.345 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.693 -2.628 -16.243 1.00 0.00 H new ATOM 612 N ARG A 46 -2.767 -2.538 -20.630 1.00 0.00 N ATOM 613 CA ARG A 46 -1.988 -2.373 -21.887 1.00 0.00 C ATOM 614 C ARG A 46 -2.826 -2.810 -23.084 1.00 0.00 C ATOM 615 O ARG A 46 -3.846 -3.456 -22.949 1.00 0.00 O ATOM 616 CB ARG A 46 -0.714 -3.219 -21.812 1.00 0.00 C ATOM 617 CG ARG A 46 0.450 -2.449 -22.441 1.00 0.00 C ATOM 618 CD ARG A 46 1.629 -2.419 -21.465 1.00 0.00 C ATOM 619 NE ARG A 46 2.882 -2.787 -22.184 1.00 0.00 N ATOM 620 CZ ARG A 46 2.898 -3.822 -22.980 1.00 0.00 C ATOM 621 NH1 ARG A 46 2.000 -4.760 -22.850 1.00 0.00 N ATOM 622 NH2 ARG A 46 3.813 -3.917 -23.906 1.00 0.00 N ATOM 0 H ARG A 46 -3.590 -3.136 -20.700 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.722 -1.323 -22.007 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.486 -3.460 -20.774 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.862 -4.165 -22.333 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.750 -2.922 -23.376 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.139 -1.433 -22.684 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.727 -1.425 -21.028 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.452 -3.113 -20.643 1.00 0.00 H new ATOM 0 HE ARG A 46 3.727 -2.230 -22.054 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.285 -4.685 -22.126 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.013 -5.568 -23.472 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.514 -3.183 -24.007 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.827 -4.725 -24.528 1.00 0.00 H new ATOM 636 N ILE A 47 -2.395 -2.450 -24.260 1.00 0.00 N ATOM 637 CA ILE A 47 -3.147 -2.824 -25.485 1.00 0.00 C ATOM 638 C ILE A 47 -2.290 -3.761 -26.336 1.00 0.00 C ATOM 639 O ILE A 47 -1.116 -3.942 -26.083 1.00 0.00 O ATOM 640 CB ILE A 47 -3.463 -1.554 -26.274 1.00 0.00 C ATOM 641 CG1 ILE A 47 -4.250 -1.911 -27.532 1.00 0.00 C ATOM 642 CG2 ILE A 47 -2.159 -0.862 -26.670 1.00 0.00 C ATOM 643 CD1 ILE A 47 -5.026 -0.681 -27.998 1.00 0.00 C ATOM 0 H ILE A 47 -1.547 -1.908 -24.424 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.074 -3.331 -25.217 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.058 -0.884 -25.654 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -3.573 -2.249 -28.317 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.935 -2.733 -27.327 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.384 0.044 -27.233 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -1.598 -0.602 -25.772 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -1.563 -1.534 -27.288 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.592 -0.927 -28.897 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.712 -0.365 -27.212 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -4.329 0.127 -28.218 1.00 0.00 H new ATOM 655 N ALA A 48 -2.863 -4.362 -27.341 1.00 0.00 N ATOM 656 CA ALA A 48 -2.077 -5.284 -28.194 1.00 0.00 C ATOM 657 C ALA A 48 -2.189 -4.853 -29.670 1.00 0.00 C ATOM 658 O ALA A 48 -2.633 -3.764 -29.974 1.00 0.00 O ATOM 659 CB ALA A 48 -2.597 -6.709 -27.998 1.00 0.00 C ATOM 0 H ALA A 48 -3.842 -4.252 -27.605 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.025 -5.251 -27.911 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.024 -7.395 -28.622 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.489 -6.995 -26.952 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.649 -6.754 -28.280 1.00 0.00 H new ATOM 665 N LYS A 49 -1.775 -5.694 -30.583 1.00 0.00 N ATOM 666 CA LYS A 49 -1.835 -5.343 -32.039 1.00 0.00 C ATOM 667 C LYS A 49 -3.274 -5.401 -32.537 1.00 0.00 C ATOM 668 O LYS A 49 -3.963 -4.401 -32.589 1.00 0.00 O ATOM 669 CB LYS A 49 -0.987 -6.331 -32.824 1.00 0.00 C ATOM 670 CG LYS A 49 0.434 -5.783 -32.976 1.00 0.00 C ATOM 671 CD LYS A 49 1.057 -6.323 -34.265 1.00 0.00 C ATOM 672 CE LYS A 49 2.290 -7.164 -33.927 1.00 0.00 C ATOM 673 NZ LYS A 49 3.137 -7.314 -35.145 1.00 0.00 N ATOM 0 H LYS A 49 -1.394 -6.619 -30.382 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.455 -4.331 -32.180 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.964 -7.293 -32.311 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.428 -6.504 -33.806 1.00 0.00 H new ATOM 0 HG2 LYS A 49 0.414 -4.693 -32.998 1.00 0.00 H new ATOM 0 HG3 LYS A 49 1.040 -6.073 -32.118 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.330 -6.927 -34.807 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.336 -5.497 -34.920 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.861 -6.688 -33.130 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.986 -8.144 -33.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.975 -7.885 -34.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.589 -7.786 -35.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 3.438 -6.375 -35.476 1.00 0.00 H new ATOM 687 N GLY A 50 -3.742 -6.562 -32.900 1.00 0.00 N ATOM 688 CA GLY A 50 -5.139 -6.674 -33.383 1.00 0.00 C ATOM 689 C GLY A 50 -5.924 -7.770 -32.633 1.00 0.00 C ATOM 690 O GLY A 50 -6.925 -7.497 -32.001 1.00 0.00 O ATOM 0 H GLY A 50 -3.215 -7.435 -32.882 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.644 -5.716 -33.257 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -5.137 -6.896 -34.450 1.00 0.00 H new ATOM 694 N ASP A 51 -5.501 -9.009 -32.715 1.00 0.00 N ATOM 695 CA ASP A 51 -6.244 -10.108 -32.031 1.00 0.00 C ATOM 696 C ASP A 51 -5.308 -10.869 -31.090 1.00 0.00 C ATOM 697 O ASP A 51 -4.223 -11.268 -31.466 1.00 0.00 O ATOM 698 CB ASP A 51 -6.808 -11.069 -33.072 1.00 0.00 C ATOM 699 CG ASP A 51 -8.336 -11.050 -33.005 1.00 0.00 C ATOM 700 OD1 ASP A 51 -8.893 -9.966 -32.952 1.00 0.00 O ATOM 701 OD2 ASP A 51 -8.922 -12.120 -33.007 1.00 0.00 O ATOM 0 H ASP A 51 -4.671 -9.305 -33.228 1.00 0.00 H new ATOM 0 HA ASP A 51 -7.060 -9.676 -31.451 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -6.473 -10.781 -34.068 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -6.437 -12.078 -32.890 1.00 0.00 H new ATOM 706 N TRP A 52 -5.715 -11.054 -29.856 1.00 0.00 N ATOM 707 CA TRP A 52 -4.849 -11.767 -28.850 1.00 0.00 C ATOM 708 C TRP A 52 -5.426 -11.551 -27.448 1.00 0.00 C ATOM 709 O TRP A 52 -6.572 -11.180 -27.288 1.00 0.00 O ATOM 710 CB TRP A 52 -3.414 -11.194 -28.886 1.00 0.00 C ATOM 711 CG TRP A 52 -3.424 -9.836 -29.504 1.00 0.00 C ATOM 712 CD1 TRP A 52 -2.527 -9.400 -30.406 1.00 0.00 C ATOM 713 CD2 TRP A 52 -4.378 -8.745 -29.314 1.00 0.00 C ATOM 714 NE1 TRP A 52 -2.865 -8.122 -30.784 1.00 0.00 N ATOM 715 CE2 TRP A 52 -3.996 -7.672 -30.141 1.00 0.00 C ATOM 716 CE3 TRP A 52 -5.523 -8.577 -28.513 1.00 0.00 C ATOM 717 CZ2 TRP A 52 -4.721 -6.484 -30.174 1.00 0.00 C ATOM 718 CZ3 TRP A 52 -6.248 -7.382 -28.553 1.00 0.00 C ATOM 719 CH2 TRP A 52 -5.844 -6.340 -29.385 1.00 0.00 C ATOM 0 H TRP A 52 -6.616 -10.741 -29.496 1.00 0.00 H new ATOM 0 HA TRP A 52 -4.824 -12.829 -29.092 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -3.009 -11.140 -27.875 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -2.763 -11.857 -29.455 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.680 -9.961 -30.773 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -2.339 -7.571 -31.462 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -5.844 -9.377 -27.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.405 -5.676 -30.817 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -7.126 -7.266 -27.935 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -6.409 -5.420 -29.412 1.00 0.00 H new ATOM 730 N ASN A 53 -4.634 -11.755 -26.431 1.00 0.00 N ATOM 731 CA ASN A 53 -5.123 -11.527 -25.046 1.00 0.00 C ATOM 732 C ASN A 53 -4.658 -10.137 -24.594 1.00 0.00 C ATOM 733 O ASN A 53 -3.489 -9.920 -24.339 1.00 0.00 O ATOM 734 CB ASN A 53 -4.531 -12.586 -24.115 1.00 0.00 C ATOM 735 CG ASN A 53 -5.634 -13.545 -23.662 1.00 0.00 C ATOM 736 OD1 ASN A 53 -5.601 -14.718 -23.976 1.00 0.00 O ATOM 737 ND2 ASN A 53 -6.615 -13.092 -22.933 1.00 0.00 N ATOM 0 H ASN A 53 -3.667 -12.071 -26.502 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.211 -11.591 -25.016 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -3.744 -13.138 -24.629 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -4.072 -12.108 -23.249 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -7.356 -13.723 -22.626 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -6.642 -12.107 -22.670 1.00 0.00 H new ATOM 744 N ASP A 54 -5.553 -9.189 -24.500 1.00 0.00 N ATOM 745 CA ASP A 54 -5.141 -7.819 -24.076 1.00 0.00 C ATOM 746 C ASP A 54 -4.497 -7.885 -22.693 1.00 0.00 C ATOM 747 O ASP A 54 -4.464 -8.921 -22.060 1.00 0.00 O ATOM 748 CB ASP A 54 -6.367 -6.910 -24.014 1.00 0.00 C ATOM 749 CG ASP A 54 -6.228 -5.791 -25.048 1.00 0.00 C ATOM 750 OD1 ASP A 54 -5.675 -4.759 -24.704 1.00 0.00 O ATOM 751 OD2 ASP A 54 -6.679 -5.984 -26.165 1.00 0.00 O ATOM 0 H ASP A 54 -6.547 -9.303 -24.698 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.426 -7.421 -24.796 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.271 -7.488 -24.207 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.468 -6.486 -23.015 1.00 0.00 H new ATOM 756 N ASP A 55 -3.983 -6.785 -22.222 1.00 0.00 N ATOM 757 CA ASP A 55 -3.338 -6.777 -20.884 1.00 0.00 C ATOM 758 C ASP A 55 -4.405 -6.566 -19.806 1.00 0.00 C ATOM 759 O ASP A 55 -5.105 -5.576 -19.802 1.00 0.00 O ATOM 760 CB ASP A 55 -2.313 -5.651 -20.833 1.00 0.00 C ATOM 761 CG ASP A 55 -0.906 -6.238 -20.955 1.00 0.00 C ATOM 762 OD1 ASP A 55 -0.717 -7.092 -21.805 1.00 0.00 O ATOM 763 OD2 ASP A 55 -0.043 -5.825 -20.198 1.00 0.00 O ATOM 0 H ASP A 55 -3.982 -5.889 -22.709 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.838 -7.729 -20.706 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.495 -4.942 -21.641 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.409 -5.099 -19.898 1.00 0.00 H new ATOM 768 N ARG A 56 -4.540 -7.496 -18.899 1.00 0.00 N ATOM 769 CA ARG A 56 -5.565 -7.359 -17.832 1.00 0.00 C ATOM 770 C ARG A 56 -4.892 -7.370 -16.465 1.00 0.00 C ATOM 771 O ARG A 56 -3.860 -7.982 -16.271 1.00 0.00 O ATOM 772 CB ARG A 56 -6.538 -8.536 -17.912 1.00 0.00 C ATOM 773 CG ARG A 56 -7.937 -8.063 -17.533 1.00 0.00 C ATOM 774 CD ARG A 56 -8.938 -8.550 -18.581 1.00 0.00 C ATOM 775 NE ARG A 56 -9.059 -10.032 -18.497 1.00 0.00 N ATOM 776 CZ ARG A 56 -9.807 -10.676 -19.351 1.00 0.00 C ATOM 777 NH1 ARG A 56 -9.781 -10.352 -20.615 1.00 0.00 N ATOM 778 NH2 ARG A 56 -10.580 -11.643 -18.941 1.00 0.00 N ATOM 0 H ARG A 56 -3.980 -8.348 -18.854 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.100 -6.419 -17.969 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.543 -8.950 -18.920 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.218 -9.333 -17.241 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -8.208 -8.446 -16.549 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.960 -6.975 -17.469 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.910 -8.085 -18.416 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.609 -8.257 -19.578 1.00 0.00 H new ATOM 0 HE ARG A 56 -8.557 -10.544 -17.772 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -9.176 -9.596 -20.935 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -10.365 -10.855 -21.283 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -10.600 -11.896 -17.953 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -11.165 -12.146 -19.608 1.00 0.00 H new ATOM 792 N CYS A 57 -5.486 -6.721 -15.510 1.00 0.00 N ATOM 793 CA CYS A 57 -4.908 -6.716 -14.148 1.00 0.00 C ATOM 794 C CYS A 57 -5.731 -7.676 -13.308 1.00 0.00 C ATOM 795 O CYS A 57 -6.857 -7.985 -13.651 1.00 0.00 O ATOM 796 CB CYS A 57 -4.992 -5.316 -13.537 1.00 0.00 C ATOM 797 SG CYS A 57 -4.723 -4.069 -14.818 1.00 0.00 S ATOM 0 H CYS A 57 -6.351 -6.192 -15.616 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.860 -7.013 -14.182 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.968 -5.170 -13.074 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.246 -5.208 -12.750 1.00 0.00 H new ATOM 802 N THR A 58 -5.186 -8.145 -12.222 1.00 0.00 N ATOM 803 CA THR A 58 -5.940 -9.086 -11.354 1.00 0.00 C ATOM 804 C THR A 58 -6.541 -8.309 -10.186 1.00 0.00 C ATOM 805 O THR A 58 -6.302 -7.128 -10.025 1.00 0.00 O ATOM 806 CB THR A 58 -4.989 -10.159 -10.822 1.00 0.00 C ATOM 807 OG1 THR A 58 -4.126 -9.582 -9.852 1.00 0.00 O ATOM 808 CG2 THR A 58 -4.158 -10.723 -11.976 1.00 0.00 C ATOM 0 H THR A 58 -4.247 -7.915 -11.898 1.00 0.00 H new ATOM 0 HA THR A 58 -6.736 -9.563 -11.926 1.00 0.00 H new ATOM 0 HB THR A 58 -5.565 -10.964 -10.365 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.002 -10.210 -9.109 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.480 -11.488 -11.597 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.821 -11.163 -12.721 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.580 -9.921 -12.434 1.00 0.00 H new ATOM 816 N GLY A 59 -7.319 -8.956 -9.368 1.00 0.00 N ATOM 817 CA GLY A 59 -7.930 -8.247 -8.212 1.00 0.00 C ATOM 818 C GLY A 59 -6.989 -8.333 -7.009 1.00 0.00 C ATOM 819 O GLY A 59 -7.392 -8.134 -5.880 1.00 0.00 O ATOM 0 H GLY A 59 -7.558 -9.944 -9.449 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.117 -7.204 -8.468 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.894 -8.692 -7.966 1.00 0.00 H new ATOM 823 N GLN A 60 -5.737 -8.629 -7.242 1.00 0.00 N ATOM 824 CA GLN A 60 -4.774 -8.731 -6.108 1.00 0.00 C ATOM 825 C GLN A 60 -3.411 -8.165 -6.524 1.00 0.00 C ATOM 826 O GLN A 60 -2.431 -8.316 -5.821 1.00 0.00 O ATOM 827 CB GLN A 60 -4.613 -10.202 -5.710 1.00 0.00 C ATOM 828 CG GLN A 60 -5.905 -10.705 -5.062 1.00 0.00 C ATOM 829 CD GLN A 60 -5.626 -11.109 -3.614 1.00 0.00 C ATOM 830 OE1 GLN A 60 -5.295 -10.278 -2.791 1.00 0.00 O ATOM 831 NE2 GLN A 60 -5.746 -12.361 -3.264 1.00 0.00 N ATOM 0 H GLN A 60 -5.341 -8.804 -8.166 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.155 -8.159 -5.262 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.377 -10.803 -6.588 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.780 -10.312 -5.016 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.667 -9.926 -5.093 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.296 -11.556 -5.619 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -6.024 -13.059 -3.954 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -5.562 -12.641 -2.301 1.00 0.00 H new ATOM 840 N SER A 61 -3.332 -7.515 -7.655 1.00 0.00 N ATOM 841 CA SER A 61 -2.021 -6.949 -8.091 1.00 0.00 C ATOM 842 C SER A 61 -2.197 -5.495 -8.534 1.00 0.00 C ATOM 843 O SER A 61 -3.299 -5.016 -8.711 1.00 0.00 O ATOM 844 CB SER A 61 -1.469 -7.770 -9.250 1.00 0.00 C ATOM 845 OG SER A 61 -1.957 -9.102 -9.161 1.00 0.00 O ATOM 0 H SER A 61 -4.112 -7.352 -8.292 1.00 0.00 H new ATOM 0 HA SER A 61 -1.324 -6.985 -7.254 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.767 -7.325 -10.199 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.379 -7.768 -9.225 1.00 0.00 H new ATOM 0 HG SER A 61 -2.837 -9.157 -9.589 1.00 0.00 H new ATOM 851 N ALA A 62 -1.111 -4.787 -8.709 1.00 0.00 N ATOM 852 CA ALA A 62 -1.203 -3.361 -9.137 1.00 0.00 C ATOM 853 C ALA A 62 -0.517 -3.187 -10.494 1.00 0.00 C ATOM 854 O ALA A 62 -1.159 -2.934 -11.494 1.00 0.00 O ATOM 855 CB ALA A 62 -0.509 -2.475 -8.100 1.00 0.00 C ATOM 0 H ALA A 62 -0.163 -5.137 -8.573 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.251 -3.074 -9.222 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.575 -1.432 -8.410 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -0.996 -2.597 -7.133 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.539 -2.764 -8.018 1.00 0.00 H new ATOM 861 N ASP A 63 0.780 -3.322 -10.542 1.00 0.00 N ATOM 862 CA ASP A 63 1.493 -3.160 -11.841 1.00 0.00 C ATOM 863 C ASP A 63 0.963 -4.183 -12.843 1.00 0.00 C ATOM 864 O ASP A 63 0.255 -5.104 -12.489 1.00 0.00 O ATOM 865 CB ASP A 63 2.988 -3.379 -11.643 1.00 0.00 C ATOM 866 CG ASP A 63 3.613 -2.124 -11.032 1.00 0.00 C ATOM 867 OD1 ASP A 63 3.027 -1.583 -10.109 1.00 0.00 O ATOM 868 OD2 ASP A 63 4.667 -1.723 -11.498 1.00 0.00 O ATOM 0 H ASP A 63 1.375 -3.537 -9.742 1.00 0.00 H new ATOM 0 HA ASP A 63 1.323 -2.152 -12.218 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.157 -4.236 -10.991 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.462 -3.606 -12.598 1.00 0.00 H new ATOM 873 N CYS A 64 1.299 -4.028 -14.091 1.00 0.00 N ATOM 874 CA CYS A 64 0.814 -4.991 -15.115 1.00 0.00 C ATOM 875 C CYS A 64 1.998 -5.751 -15.697 1.00 0.00 C ATOM 876 O CYS A 64 3.009 -5.166 -16.033 1.00 0.00 O ATOM 877 CB CYS A 64 0.083 -4.233 -16.221 1.00 0.00 C ATOM 878 SG CYS A 64 -0.726 -5.411 -17.327 1.00 0.00 S ATOM 0 H CYS A 64 1.889 -3.276 -14.447 1.00 0.00 H new ATOM 0 HA CYS A 64 0.126 -5.701 -14.655 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.656 -3.559 -15.787 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.787 -3.617 -16.781 1.00 0.00 H new ATOM 883 N PRO A 65 1.838 -7.044 -15.787 1.00 0.00 N ATOM 884 CA PRO A 65 2.880 -7.928 -16.310 1.00 0.00 C ATOM 885 C PRO A 65 2.902 -7.879 -17.841 1.00 0.00 C ATOM 886 O PRO A 65 1.950 -7.466 -18.473 1.00 0.00 O ATOM 887 CB PRO A 65 2.454 -9.307 -15.808 1.00 0.00 C ATOM 888 CG PRO A 65 0.943 -9.234 -15.512 1.00 0.00 C ATOM 889 CD PRO A 65 0.599 -7.746 -15.378 1.00 0.00 C ATOM 0 HA PRO A 65 3.885 -7.654 -15.988 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.663 -10.071 -16.557 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.010 -9.579 -14.911 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.367 -9.695 -16.315 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.700 -9.773 -14.596 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.242 -7.473 -16.016 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.318 -7.493 -14.356 1.00 0.00 H new ATOM 897 N ARG A 66 3.983 -8.293 -18.442 1.00 0.00 N ATOM 898 CA ARG A 66 4.064 -8.266 -19.927 1.00 0.00 C ATOM 899 C ARG A 66 2.997 -9.190 -20.518 1.00 0.00 C ATOM 900 O ARG A 66 2.306 -9.892 -19.807 1.00 0.00 O ATOM 901 CB ARG A 66 5.452 -8.728 -20.378 1.00 0.00 C ATOM 902 CG ARG A 66 5.775 -10.088 -19.756 1.00 0.00 C ATOM 903 CD ARG A 66 7.185 -10.513 -20.169 1.00 0.00 C ATOM 904 NE ARG A 66 7.286 -12.000 -20.140 1.00 0.00 N ATOM 905 CZ ARG A 66 8.392 -12.587 -20.509 1.00 0.00 C ATOM 906 NH1 ARG A 66 9.544 -12.100 -20.138 1.00 0.00 N ATOM 907 NH2 ARG A 66 8.344 -13.660 -21.250 1.00 0.00 N ATOM 0 H ARG A 66 4.813 -8.649 -17.968 1.00 0.00 H new ATOM 0 HA ARG A 66 3.893 -7.248 -20.277 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.486 -8.798 -21.465 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.203 -7.995 -20.082 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.704 -10.030 -18.670 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.048 -10.832 -20.083 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.409 -10.142 -21.169 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.920 -10.075 -19.494 1.00 0.00 H new ATOM 0 HE ARG A 66 6.491 -12.559 -19.832 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.580 -11.261 -19.560 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.408 -12.559 -20.426 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.443 -14.039 -21.540 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.208 -14.119 -21.539 1.00 0.00 H new ATOM 921 N TYR A 67 2.857 -9.193 -21.816 1.00 0.00 N ATOM 922 CA TYR A 67 1.838 -10.066 -22.456 1.00 0.00 C ATOM 923 C TYR A 67 2.069 -10.096 -23.968 1.00 0.00 C ATOM 924 O TYR A 67 2.329 -11.133 -24.544 1.00 0.00 O ATOM 925 CB TYR A 67 0.443 -9.519 -22.164 1.00 0.00 C ATOM 926 CG TYR A 67 -0.442 -10.626 -21.643 1.00 0.00 C ATOM 927 CD1 TYR A 67 -0.886 -11.634 -22.508 1.00 0.00 C ATOM 928 CD2 TYR A 67 -0.821 -10.644 -20.296 1.00 0.00 C ATOM 929 CE1 TYR A 67 -1.708 -12.661 -22.024 1.00 0.00 C ATOM 930 CE2 TYR A 67 -1.643 -11.670 -19.812 1.00 0.00 C ATOM 931 CZ TYR A 67 -2.086 -12.677 -20.676 1.00 0.00 C ATOM 932 OH TYR A 67 -2.896 -13.687 -20.200 1.00 0.00 O ATOM 0 H TYR A 67 3.407 -8.626 -22.461 1.00 0.00 H new ATOM 0 HA TYR A 67 1.922 -11.076 -22.056 1.00 0.00 H new ATOM 0 HB2 TYR A 67 0.504 -8.714 -21.431 1.00 0.00 H new ATOM 0 HB3 TYR A 67 0.012 -9.093 -23.070 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -0.595 -11.620 -23.548 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -0.480 -9.866 -19.629 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -2.049 -13.439 -22.690 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -1.935 -11.683 -18.772 1.00 0.00 H new ATOM 0 HH TYR A 67 -3.062 -13.550 -19.244 1.00 0.00 H new ATOM 942 N HIS A 68 1.979 -8.966 -24.617 1.00 0.00 N ATOM 943 CA HIS A 68 2.197 -8.937 -26.091 1.00 0.00 C ATOM 944 C HIS A 68 3.428 -8.087 -26.409 1.00 0.00 C ATOM 945 O HIS A 68 4.520 -8.630 -26.388 1.00 0.00 O ATOM 946 CB HIS A 68 0.971 -8.335 -26.781 1.00 0.00 C ATOM 947 CG HIS A 68 1.123 -8.476 -28.270 1.00 0.00 C ATOM 948 ND1 HIS A 68 1.262 -9.710 -28.883 1.00 0.00 N ATOM 949 CD2 HIS A 68 1.166 -7.548 -29.280 1.00 0.00 C ATOM 950 CE1 HIS A 68 1.383 -9.494 -30.206 1.00 0.00 C ATOM 951 NE2 HIS A 68 1.331 -8.193 -30.503 1.00 0.00 N ATOM 952 OXT HIS A 68 3.257 -6.907 -26.669 1.00 0.00 O ATOM 0 H HIS A 68 1.765 -8.064 -24.191 1.00 0.00 H new ATOM 0 HA HIS A 68 2.353 -9.954 -26.452 1.00 0.00 H new ATOM 0 HB2 HIS A 68 0.065 -8.841 -26.446 1.00 0.00 H new ATOM 0 HB3 HIS A 68 0.867 -7.284 -26.512 1.00 0.00 H new ATOM 0 HD1 HIS A 68 1.271 -10.617 -28.417 1.00 0.00 H new ATOM 0 HD2 HIS A 68 1.084 -6.479 -29.147 1.00 0.00 H new ATOM 0 HE1 HIS A 68 1.507 -10.278 -30.939 1.00 0.00 H new TER 960 HIS A 68