USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 416 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 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= -2.98! C(o=-3!,f=-18!) USER MOD Single : A 18 THR OG1 : rot -10:sc= 0.765 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -1.35 K(o=-1.4,f=-3.9!) USER MOD Single : A 35 GLN : amide:sc= -0.275 K(o=-0.28,f=-0.94) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -160:sc= -3.63! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.0645 K(o=-0.065,f=-1) USER MOD Single : A 58 THR OG1 : rot 80:sc= -0.844 USER MOD Single : A 60 GLN :FLIP amide:sc= -1.24 F(o=-3.6!,f=-1.2) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 45 N CYS A 4 -13.674 -3.517 1.512 1.00 0.00 N ATOM 46 CA CYS A 4 -13.235 -2.099 1.422 1.00 0.00 C ATOM 47 C CYS A 4 -11.797 -2.052 0.908 1.00 0.00 C ATOM 48 O CYS A 4 -10.852 -2.211 1.655 1.00 0.00 O ATOM 49 CB CYS A 4 -13.304 -1.448 2.807 1.00 0.00 C ATOM 50 SG CYS A 4 -14.654 -0.243 2.851 1.00 0.00 S ATOM 0 HA CYS A 4 -13.889 -1.557 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.460 -2.211 3.570 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -12.358 -0.957 3.036 1.00 0.00 H new ATOM 55 N ASP A 5 -11.623 -1.840 -0.366 1.00 0.00 N ATOM 56 CA ASP A 5 -10.247 -1.788 -0.934 1.00 0.00 C ATOM 57 C ASP A 5 -9.588 -0.461 -0.553 1.00 0.00 C ATOM 58 O ASP A 5 -8.398 -0.280 -0.712 1.00 0.00 O ATOM 59 CB ASP A 5 -10.320 -1.906 -2.458 1.00 0.00 C ATOM 60 CG ASP A 5 -8.938 -2.262 -3.009 1.00 0.00 C ATOM 61 OD1 ASP A 5 -8.162 -1.350 -3.241 1.00 0.00 O ATOM 62 OD2 ASP A 5 -8.680 -3.440 -3.189 1.00 0.00 O ATOM 0 H ASP A 5 -12.376 -1.700 -1.040 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.657 -2.613 -0.535 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.044 -2.671 -2.740 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.665 -0.966 -2.890 1.00 0.00 H new ATOM 67 N CYS A 6 -10.352 0.468 -0.050 1.00 0.00 N ATOM 68 CA CYS A 6 -9.767 1.781 0.343 1.00 0.00 C ATOM 69 C CYS A 6 -10.625 2.413 1.443 1.00 0.00 C ATOM 70 O CYS A 6 -11.683 1.919 1.778 1.00 0.00 O ATOM 71 CB CYS A 6 -9.725 2.709 -0.875 1.00 0.00 C ATOM 72 SG CYS A 6 -11.402 3.249 -1.292 1.00 0.00 S ATOM 0 H CYS A 6 -11.356 0.375 0.106 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.754 1.631 0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.097 3.574 -0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.278 2.191 -1.723 1.00 0.00 H new ATOM 77 N SER A 7 -10.176 3.500 2.009 1.00 0.00 N ATOM 78 CA SER A 7 -10.966 4.158 3.088 1.00 0.00 C ATOM 79 C SER A 7 -11.439 5.535 2.616 1.00 0.00 C ATOM 80 O SER A 7 -12.194 6.205 3.291 1.00 0.00 O ATOM 81 CB SER A 7 -10.090 4.322 4.331 1.00 0.00 C ATOM 82 OG SER A 7 -9.243 3.188 4.461 1.00 0.00 O ATOM 0 H SER A 7 -9.297 3.960 1.771 1.00 0.00 H new ATOM 0 HA SER A 7 -11.832 3.541 3.328 1.00 0.00 H new ATOM 0 HB2 SER A 7 -9.492 5.230 4.251 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.714 4.428 5.218 1.00 0.00 H new ATOM 0 HG SER A 7 -8.679 3.290 5.256 1.00 0.00 H new ATOM 88 N SER A 8 -10.999 5.965 1.464 1.00 0.00 N ATOM 89 CA SER A 8 -11.426 7.301 0.960 1.00 0.00 C ATOM 90 C SER A 8 -12.584 7.128 -0.033 1.00 0.00 C ATOM 91 O SER A 8 -12.457 6.407 -1.002 1.00 0.00 O ATOM 92 CB SER A 8 -10.249 7.974 0.255 1.00 0.00 C ATOM 93 OG SER A 8 -10.051 9.271 0.803 1.00 0.00 O ATOM 0 H SER A 8 -10.365 5.451 0.853 1.00 0.00 H new ATOM 0 HA SER A 8 -11.754 7.918 1.796 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.347 7.374 0.376 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.444 8.045 -0.815 1.00 0.00 H new ATOM 0 HG SER A 8 -9.295 9.704 0.354 1.00 0.00 H new ATOM 99 N PRO A 9 -13.682 7.796 0.235 1.00 0.00 N ATOM 100 CA PRO A 9 -14.876 7.732 -0.626 1.00 0.00 C ATOM 101 C PRO A 9 -14.691 8.614 -1.866 1.00 0.00 C ATOM 102 O PRO A 9 -15.445 8.535 -2.814 1.00 0.00 O ATOM 103 CB PRO A 9 -15.995 8.275 0.268 1.00 0.00 C ATOM 104 CG PRO A 9 -15.305 9.134 1.355 1.00 0.00 C ATOM 105 CD PRO A 9 -13.837 8.671 1.416 1.00 0.00 C ATOM 0 HA PRO A 9 -15.083 6.728 -0.996 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -16.699 8.873 -0.311 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -16.563 7.461 0.718 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.367 10.194 1.108 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -15.793 9.002 2.321 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.151 9.517 1.377 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.627 8.133 2.340 1.00 0.00 H new ATOM 113 N GLU A 10 -13.692 9.454 -1.863 1.00 0.00 N ATOM 114 CA GLU A 10 -13.459 10.340 -3.039 1.00 0.00 C ATOM 115 C GLU A 10 -12.317 9.777 -3.888 1.00 0.00 C ATOM 116 O GLU A 10 -11.987 10.306 -4.930 1.00 0.00 O ATOM 117 CB GLU A 10 -13.088 11.743 -2.555 1.00 0.00 C ATOM 118 CG GLU A 10 -13.819 12.784 -3.406 1.00 0.00 C ATOM 119 CD GLU A 10 -14.278 13.941 -2.516 1.00 0.00 C ATOM 120 OE1 GLU A 10 -14.553 13.694 -1.353 1.00 0.00 O ATOM 121 OE2 GLU A 10 -14.346 15.053 -3.012 1.00 0.00 O ATOM 0 H GLU A 10 -13.027 9.565 -1.097 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.367 10.389 -3.640 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.358 11.861 -1.505 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.010 11.891 -2.626 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.160 13.155 -4.191 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.677 12.328 -3.899 1.00 0.00 H new ATOM 128 N ASN A 11 -11.709 8.709 -3.449 1.00 0.00 N ATOM 129 CA ASN A 11 -10.589 8.116 -4.232 1.00 0.00 C ATOM 130 C ASN A 11 -11.146 7.449 -5.497 1.00 0.00 C ATOM 131 O ASN A 11 -12.060 6.651 -5.417 1.00 0.00 O ATOM 132 CB ASN A 11 -9.879 7.066 -3.375 1.00 0.00 C ATOM 133 CG ASN A 11 -8.609 6.596 -4.086 1.00 0.00 C ATOM 134 OD1 ASN A 11 -8.571 6.513 -5.297 1.00 0.00 O ATOM 135 ND2 ASN A 11 -7.560 6.279 -3.376 1.00 0.00 N ATOM 0 H ASN A 11 -11.939 8.222 -2.583 1.00 0.00 H new ATOM 0 HA ASN A 11 -9.885 8.898 -4.515 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -9.628 7.486 -2.401 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.542 6.220 -3.196 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.708 5.962 -3.838 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.592 6.349 -2.359 1.00 0.00 H new ATOM 142 N PRO A 12 -10.582 7.792 -6.629 1.00 0.00 N ATOM 143 CA PRO A 12 -11.009 7.236 -7.927 1.00 0.00 C ATOM 144 C PRO A 12 -10.447 5.823 -8.112 1.00 0.00 C ATOM 145 O PRO A 12 -10.946 5.044 -8.900 1.00 0.00 O ATOM 146 CB PRO A 12 -10.406 8.204 -8.948 1.00 0.00 C ATOM 147 CG PRO A 12 -9.223 8.906 -8.239 1.00 0.00 C ATOM 148 CD PRO A 12 -9.471 8.763 -6.726 1.00 0.00 C ATOM 0 HA PRO A 12 -12.091 7.146 -8.022 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.065 7.670 -9.835 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.147 8.931 -9.279 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.275 8.448 -8.521 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.168 9.956 -8.525 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.581 8.403 -6.209 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.737 9.719 -6.274 1.00 0.00 H new ATOM 156 N CYS A 13 -9.413 5.488 -7.391 1.00 0.00 N ATOM 157 CA CYS A 13 -8.820 4.129 -7.525 1.00 0.00 C ATOM 158 C CYS A 13 -9.806 3.085 -6.992 1.00 0.00 C ATOM 159 O CYS A 13 -9.730 1.920 -7.327 1.00 0.00 O ATOM 160 CB CYS A 13 -7.522 4.061 -6.715 1.00 0.00 C ATOM 161 SG CYS A 13 -6.383 5.350 -7.281 1.00 0.00 S ATOM 0 H CYS A 13 -8.953 6.097 -6.715 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.609 3.926 -8.575 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.736 4.191 -5.654 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.062 3.080 -6.829 1.00 0.00 H new ATOM 166 N CYS A 14 -10.728 3.489 -6.158 1.00 0.00 N ATOM 167 CA CYS A 14 -11.704 2.508 -5.603 1.00 0.00 C ATOM 168 C CYS A 14 -13.129 3.059 -5.696 1.00 0.00 C ATOM 169 O CYS A 14 -13.383 4.214 -5.416 1.00 0.00 O ATOM 170 CB CYS A 14 -11.364 2.231 -4.137 1.00 0.00 C ATOM 171 SG CYS A 14 -11.276 3.795 -3.233 1.00 0.00 S ATOM 0 H CYS A 14 -10.847 4.451 -5.839 1.00 0.00 H new ATOM 0 HA CYS A 14 -11.644 1.586 -6.181 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.121 1.584 -3.693 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.413 1.704 -4.066 1.00 0.00 H new ATOM 176 N ASP A 15 -14.057 2.225 -6.074 1.00 0.00 N ATOM 177 CA ASP A 15 -15.473 2.661 -6.177 1.00 0.00 C ATOM 178 C ASP A 15 -15.980 3.056 -4.789 1.00 0.00 C ATOM 179 O ASP A 15 -15.782 2.346 -3.822 1.00 0.00 O ATOM 180 CB ASP A 15 -16.312 1.498 -6.706 1.00 0.00 C ATOM 181 CG ASP A 15 -17.522 2.041 -7.470 1.00 0.00 C ATOM 182 OD1 ASP A 15 -17.507 3.213 -7.807 1.00 0.00 O ATOM 183 OD2 ASP A 15 -18.441 1.274 -7.706 1.00 0.00 O ATOM 0 H ASP A 15 -13.890 1.249 -6.318 1.00 0.00 H new ATOM 0 HA ASP A 15 -15.551 3.513 -6.852 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -15.708 0.870 -7.361 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -16.644 0.870 -5.879 1.00 0.00 H new ATOM 188 N ALA A 16 -16.636 4.178 -4.684 1.00 0.00 N ATOM 189 CA ALA A 16 -17.157 4.613 -3.358 1.00 0.00 C ATOM 190 C ALA A 16 -18.436 3.839 -3.035 1.00 0.00 C ATOM 191 O ALA A 16 -18.844 3.743 -1.895 1.00 0.00 O ATOM 192 CB ALA A 16 -17.461 6.111 -3.395 1.00 0.00 C ATOM 0 H ALA A 16 -16.834 4.812 -5.458 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.409 4.415 -2.590 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -17.842 6.429 -2.425 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.549 6.662 -3.625 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.209 6.312 -4.162 1.00 0.00 H new ATOM 198 N ALA A 17 -19.075 3.288 -4.031 1.00 0.00 N ATOM 199 CA ALA A 17 -20.327 2.520 -3.779 1.00 0.00 C ATOM 200 C ALA A 17 -19.991 1.232 -3.029 1.00 0.00 C ATOM 201 O ALA A 17 -20.610 0.900 -2.038 1.00 0.00 O ATOM 202 CB ALA A 17 -20.997 2.175 -5.111 1.00 0.00 C ATOM 0 H ALA A 17 -18.784 3.337 -5.007 1.00 0.00 H new ATOM 0 HA ALA A 17 -21.007 3.125 -3.179 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.912 1.613 -4.923 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.238 3.094 -5.646 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.318 1.572 -5.714 1.00 0.00 H new ATOM 208 N THR A 18 -19.015 0.499 -3.495 1.00 0.00 N ATOM 209 CA THR A 18 -18.645 -0.769 -2.807 1.00 0.00 C ATOM 210 C THR A 18 -17.371 -0.558 -1.983 1.00 0.00 C ATOM 211 O THR A 18 -16.923 -1.445 -1.286 1.00 0.00 O ATOM 212 CB THR A 18 -18.406 -1.868 -3.847 1.00 0.00 C ATOM 213 OG1 THR A 18 -17.861 -3.013 -3.207 1.00 0.00 O ATOM 214 CG2 THR A 18 -17.430 -1.365 -4.912 1.00 0.00 C ATOM 0 H THR A 18 -18.460 0.724 -4.321 1.00 0.00 H new ATOM 0 HA THR A 18 -19.457 -1.068 -2.144 1.00 0.00 H new ATOM 0 HB THR A 18 -19.352 -2.130 -4.320 1.00 0.00 H new ATOM 0 HG1 THR A 18 -17.617 -2.787 -2.285 1.00 0.00 H new ATOM 0 HG21 THR A 18 -17.262 -2.149 -5.651 1.00 0.00 H new ATOM 0 HG22 THR A 18 -17.849 -0.487 -5.404 1.00 0.00 H new ATOM 0 HG23 THR A 18 -16.483 -1.100 -4.442 1.00 0.00 H new ATOM 222 N CYS A 19 -16.786 0.609 -2.054 1.00 0.00 N ATOM 223 CA CYS A 19 -15.547 0.869 -1.264 1.00 0.00 C ATOM 224 C CYS A 19 -14.435 -0.078 -1.736 1.00 0.00 C ATOM 225 O CYS A 19 -13.579 -0.479 -0.976 1.00 0.00 O ATOM 226 CB CYS A 19 -15.848 0.628 0.221 1.00 0.00 C ATOM 227 SG CYS A 19 -14.363 0.909 1.216 1.00 0.00 S ATOM 0 H CYS A 19 -17.111 1.391 -2.623 1.00 0.00 H new ATOM 0 HA CYS A 19 -15.219 1.899 -1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.646 1.294 0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -16.204 -0.392 0.366 1.00 0.00 H new ATOM 232 N LYS A 20 -14.439 -0.439 -2.986 1.00 0.00 N ATOM 233 CA LYS A 20 -13.383 -1.363 -3.492 1.00 0.00 C ATOM 234 C LYS A 20 -12.780 -0.799 -4.780 1.00 0.00 C ATOM 235 O LYS A 20 -12.995 0.341 -5.120 1.00 0.00 O ATOM 236 CB LYS A 20 -14.005 -2.733 -3.763 1.00 0.00 C ATOM 237 CG LYS A 20 -14.033 -3.548 -2.470 1.00 0.00 C ATOM 238 CD LYS A 20 -13.319 -4.882 -2.690 1.00 0.00 C ATOM 239 CE LYS A 20 -14.323 -5.924 -3.185 1.00 0.00 C ATOM 240 NZ LYS A 20 -13.656 -7.252 -3.282 1.00 0.00 N ATOM 0 H LYS A 20 -15.124 -0.137 -3.679 1.00 0.00 H new ATOM 0 HA LYS A 20 -12.594 -1.464 -2.747 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -15.016 -2.614 -4.152 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.431 -3.260 -4.525 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.548 -2.992 -1.667 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.063 -3.722 -2.160 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.516 -4.761 -3.417 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.859 -5.218 -1.761 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.171 -5.980 -2.502 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.717 -5.631 -4.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.339 -7.960 -3.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.861 -7.193 -3.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.301 -7.532 -2.345 1.00 0.00 H new ATOM 254 N LEU A 21 -12.022 -1.581 -5.497 1.00 0.00 N ATOM 255 CA LEU A 21 -11.409 -1.067 -6.757 1.00 0.00 C ATOM 256 C LEU A 21 -12.501 -0.838 -7.804 1.00 0.00 C ATOM 257 O LEU A 21 -13.243 -1.738 -8.148 1.00 0.00 O ATOM 258 CB LEU A 21 -10.394 -2.082 -7.284 1.00 0.00 C ATOM 259 CG LEU A 21 -9.050 -1.862 -6.590 1.00 0.00 C ATOM 260 CD1 LEU A 21 -8.652 -3.130 -5.833 1.00 0.00 C ATOM 261 CD2 LEU A 21 -7.982 -1.539 -7.636 1.00 0.00 C ATOM 0 H LEU A 21 -11.800 -2.550 -5.268 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.903 -0.123 -6.554 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -10.749 -3.096 -7.101 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.281 -1.974 -8.363 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.136 -1.032 -5.889 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.694 -2.973 -5.338 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.412 -3.362 -5.087 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -8.567 -3.960 -6.534 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.024 -1.382 -7.141 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.897 -2.369 -8.337 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.264 -0.635 -8.176 1.00 0.00 H new ATOM 273 N ARG A 22 -12.612 0.362 -8.308 1.00 0.00 N ATOM 274 CA ARG A 22 -13.666 0.647 -9.325 1.00 0.00 C ATOM 275 C ARG A 22 -13.131 0.352 -10.741 1.00 0.00 C ATOM 276 O ARG A 22 -13.685 -0.477 -11.436 1.00 0.00 O ATOM 277 CB ARG A 22 -14.122 2.114 -9.187 1.00 0.00 C ATOM 278 CG ARG A 22 -14.512 2.697 -10.551 1.00 0.00 C ATOM 279 CD ARG A 22 -15.309 3.987 -10.344 1.00 0.00 C ATOM 280 NE ARG A 22 -15.400 4.727 -11.635 1.00 0.00 N ATOM 281 CZ ARG A 22 -16.200 5.752 -11.743 1.00 0.00 C ATOM 282 NH1 ARG A 22 -16.563 6.412 -10.678 1.00 0.00 N ATOM 283 NH2 ARG A 22 -16.636 6.116 -12.917 1.00 0.00 N ATOM 0 H ARG A 22 -12.020 1.155 -8.061 1.00 0.00 H new ATOM 0 HA ARG A 22 -14.527 0.000 -9.158 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.971 2.172 -8.506 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.320 2.708 -8.749 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -13.618 2.900 -11.141 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.107 1.975 -11.111 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.308 3.755 -9.974 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.826 4.608 -9.590 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.837 4.432 -12.433 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.221 6.127 -9.760 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -17.188 7.213 -10.763 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -16.352 5.600 -13.749 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -17.261 6.917 -13.003 1.00 0.00 H new ATOM 297 N PRO A 23 -12.079 1.030 -11.135 1.00 0.00 N ATOM 298 CA PRO A 23 -11.476 0.840 -12.467 1.00 0.00 C ATOM 299 C PRO A 23 -10.641 -0.445 -12.500 1.00 0.00 C ATOM 300 O PRO A 23 -10.749 -1.289 -11.634 1.00 0.00 O ATOM 301 CB PRO A 23 -10.585 2.071 -12.641 1.00 0.00 C ATOM 302 CG PRO A 23 -10.283 2.592 -11.216 1.00 0.00 C ATOM 303 CD PRO A 23 -11.394 2.042 -10.304 1.00 0.00 C ATOM 0 HA PRO A 23 -12.217 0.742 -13.260 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.664 1.814 -13.164 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.087 2.834 -13.236 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.303 2.255 -10.879 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -10.269 3.682 -11.196 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -10.982 1.600 -9.397 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -12.079 2.830 -9.991 1.00 0.00 H new ATOM 311 N GLY A 24 -9.809 -0.597 -13.495 1.00 0.00 N ATOM 312 CA GLY A 24 -8.969 -1.826 -13.584 1.00 0.00 C ATOM 313 C GLY A 24 -7.618 -1.567 -12.914 1.00 0.00 C ATOM 314 O GLY A 24 -6.596 -1.485 -13.567 1.00 0.00 O ATOM 0 H GLY A 24 -9.675 0.076 -14.249 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.474 -2.661 -13.099 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.822 -2.105 -14.627 1.00 0.00 H new ATOM 318 N ALA A 25 -7.604 -1.439 -11.615 1.00 0.00 N ATOM 319 CA ALA A 25 -6.318 -1.185 -10.904 1.00 0.00 C ATOM 320 C ALA A 25 -6.045 -2.327 -9.923 1.00 0.00 C ATOM 321 O ALA A 25 -6.840 -3.234 -9.775 1.00 0.00 O ATOM 322 CB ALA A 25 -6.415 0.136 -10.138 1.00 0.00 C ATOM 0 H ALA A 25 -8.427 -1.499 -11.015 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.505 -1.127 -11.628 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.476 0.324 -9.617 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.611 0.949 -10.837 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.227 0.077 -9.413 1.00 0.00 H new ATOM 328 N GLN A 26 -4.925 -2.293 -9.250 1.00 0.00 N ATOM 329 CA GLN A 26 -4.608 -3.378 -8.281 1.00 0.00 C ATOM 330 C GLN A 26 -5.026 -2.943 -6.873 1.00 0.00 C ATOM 331 O GLN A 26 -5.641 -3.690 -6.140 1.00 0.00 O ATOM 332 CB GLN A 26 -3.104 -3.660 -8.306 1.00 0.00 C ATOM 333 CG GLN A 26 -2.865 -5.125 -8.682 1.00 0.00 C ATOM 334 CD GLN A 26 -2.445 -5.215 -10.149 1.00 0.00 C ATOM 335 OE1 GLN A 26 -1.739 -4.360 -10.646 1.00 0.00 O ATOM 336 NE2 GLN A 26 -2.851 -6.224 -10.870 1.00 0.00 N ATOM 0 H GLN A 26 -4.219 -1.562 -9.330 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.151 -4.282 -8.556 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.612 -3.004 -9.024 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -2.667 -3.448 -7.330 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -2.091 -5.553 -8.045 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.772 -5.706 -8.516 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -3.444 -6.942 -10.454 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.576 -6.294 -11.850 1.00 0.00 H new ATOM 345 N CYS A 27 -4.703 -1.736 -6.490 1.00 0.00 N ATOM 346 CA CYS A 27 -5.089 -1.257 -5.132 1.00 0.00 C ATOM 347 C CYS A 27 -5.776 0.107 -5.255 1.00 0.00 C ATOM 348 O CYS A 27 -5.638 0.801 -6.243 1.00 0.00 O ATOM 349 CB CYS A 27 -3.825 -1.166 -4.240 1.00 0.00 C ATOM 350 SG CYS A 27 -3.833 0.330 -3.200 1.00 0.00 S ATOM 0 H CYS A 27 -4.189 -1.063 -7.058 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.786 -1.956 -4.669 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.765 -2.050 -3.604 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.935 -1.165 -4.870 1.00 0.00 H new ATOM 355 N GLY A 28 -6.500 0.497 -4.243 1.00 0.00 N ATOM 356 CA GLY A 28 -7.183 1.816 -4.275 1.00 0.00 C ATOM 357 C GLY A 28 -6.334 2.818 -3.511 1.00 0.00 C ATOM 358 O GLY A 28 -6.201 3.962 -3.896 1.00 0.00 O ATOM 0 H GLY A 28 -6.647 -0.045 -3.392 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.323 2.145 -5.305 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.174 1.740 -3.827 1.00 0.00 H new ATOM 362 N GLU A 29 -5.755 2.394 -2.430 1.00 0.00 N ATOM 363 CA GLU A 29 -4.911 3.317 -1.640 1.00 0.00 C ATOM 364 C GLU A 29 -3.781 2.533 -0.967 1.00 0.00 C ATOM 365 O GLU A 29 -3.936 1.378 -0.621 1.00 0.00 O ATOM 366 CB GLU A 29 -5.782 3.994 -0.591 1.00 0.00 C ATOM 367 CG GLU A 29 -6.377 2.936 0.338 1.00 0.00 C ATOM 368 CD GLU A 29 -5.851 3.145 1.759 1.00 0.00 C ATOM 369 OE1 GLU A 29 -4.905 3.899 1.915 1.00 0.00 O ATOM 370 OE2 GLU A 29 -6.405 2.549 2.669 1.00 0.00 O ATOM 0 H GLU A 29 -5.831 1.447 -2.060 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.469 4.072 -2.290 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -5.190 4.706 -0.016 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.579 4.559 -1.074 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.465 3.001 0.329 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.114 1.939 -0.015 1.00 0.00 H new ATOM 377 N GLY A 30 -2.645 3.148 -0.780 1.00 0.00 N ATOM 378 CA GLY A 30 -1.508 2.435 -0.130 1.00 0.00 C ATOM 379 C GLY A 30 -0.199 3.156 -0.464 1.00 0.00 C ATOM 380 O GLY A 30 -0.129 3.933 -1.396 1.00 0.00 O ATOM 0 H GLY A 30 -2.455 4.113 -1.049 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.654 2.403 0.950 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.466 1.402 -0.476 1.00 0.00 H new ATOM 384 N LEU A 31 0.843 2.904 0.284 1.00 0.00 N ATOM 385 CA LEU A 31 2.142 3.575 0.002 1.00 0.00 C ATOM 386 C LEU A 31 2.742 2.985 -1.275 1.00 0.00 C ATOM 387 O LEU A 31 3.560 3.598 -1.931 1.00 0.00 O ATOM 388 CB LEU A 31 3.103 3.343 1.171 1.00 0.00 C ATOM 389 CG LEU A 31 2.777 4.319 2.302 1.00 0.00 C ATOM 390 CD1 LEU A 31 3.180 3.702 3.642 1.00 0.00 C ATOM 391 CD2 LEU A 31 3.550 5.621 2.087 1.00 0.00 C ATOM 0 H LEU A 31 0.849 2.263 1.077 1.00 0.00 H new ATOM 0 HA LEU A 31 1.982 4.646 -0.126 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.018 2.316 1.527 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.133 3.482 0.842 1.00 0.00 H new ATOM 0 HG LEU A 31 1.707 4.526 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.947 4.398 4.448 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.630 2.773 3.795 1.00 0.00 H new ATOM 0 HD13 LEU A 31 4.250 3.494 3.640 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.319 6.318 2.892 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.620 5.413 2.083 1.00 0.00 H new ATOM 0 HD23 LEU A 31 3.263 6.061 1.132 1.00 0.00 H new ATOM 403 N CYS A 32 2.337 1.798 -1.632 1.00 0.00 N ATOM 404 CA CYS A 32 2.877 1.164 -2.865 1.00 0.00 C ATOM 405 C CYS A 32 1.809 1.192 -3.957 1.00 0.00 C ATOM 406 O CYS A 32 1.899 0.495 -4.948 1.00 0.00 O ATOM 407 CB CYS A 32 3.263 -0.284 -2.566 1.00 0.00 C ATOM 408 SG CYS A 32 4.914 -0.613 -3.225 1.00 0.00 S ATOM 0 H CYS A 32 1.654 1.239 -1.121 1.00 0.00 H new ATOM 0 HA CYS A 32 3.757 1.711 -3.202 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.246 -0.462 -1.491 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.539 -0.965 -3.013 1.00 0.00 H new ATOM 413 N CYS A 33 0.796 1.996 -3.784 1.00 0.00 N ATOM 414 CA CYS A 33 -0.276 2.069 -4.813 1.00 0.00 C ATOM 415 C CYS A 33 -0.016 3.272 -5.725 1.00 0.00 C ATOM 416 O CYS A 33 -0.414 4.383 -5.435 1.00 0.00 O ATOM 417 CB CYS A 33 -1.635 2.215 -4.124 1.00 0.00 C ATOM 418 SG CYS A 33 -1.882 0.820 -2.997 1.00 0.00 S ATOM 0 H CYS A 33 0.666 2.604 -2.976 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.279 1.158 -5.412 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.678 3.155 -3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.432 2.244 -4.867 1.00 0.00 H new ATOM 423 N GLU A 34 0.650 3.054 -6.827 1.00 0.00 N ATOM 424 CA GLU A 34 0.942 4.174 -7.765 1.00 0.00 C ATOM 425 C GLU A 34 -0.104 4.178 -8.877 1.00 0.00 C ATOM 426 O GLU A 34 -0.190 3.256 -9.663 1.00 0.00 O ATOM 427 CB GLU A 34 2.335 3.979 -8.372 1.00 0.00 C ATOM 428 CG GLU A 34 2.725 5.220 -9.176 1.00 0.00 C ATOM 429 CD GLU A 34 4.196 5.554 -8.919 1.00 0.00 C ATOM 430 OE1 GLU A 34 4.757 4.992 -7.993 1.00 0.00 O ATOM 431 OE2 GLU A 34 4.736 6.365 -9.653 1.00 0.00 O ATOM 0 H GLU A 34 1.006 2.144 -7.118 1.00 0.00 H new ATOM 0 HA GLU A 34 0.912 5.123 -7.229 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.065 3.801 -7.582 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.342 3.100 -9.016 1.00 0.00 H new ATOM 0 HG2 GLU A 34 2.562 5.044 -10.239 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.095 6.063 -8.892 1.00 0.00 H new ATOM 438 N GLN A 35 -0.907 5.203 -8.947 1.00 0.00 N ATOM 439 CA GLN A 35 -1.950 5.255 -10.005 1.00 0.00 C ATOM 440 C GLN A 35 -2.982 4.155 -9.742 1.00 0.00 C ATOM 441 O GLN A 35 -3.529 3.569 -10.655 1.00 0.00 O ATOM 442 CB GLN A 35 -1.303 5.036 -11.375 1.00 0.00 C ATOM 443 CG GLN A 35 -2.162 5.687 -12.461 1.00 0.00 C ATOM 444 CD GLN A 35 -1.262 6.447 -13.438 1.00 0.00 C ATOM 445 OE1 GLN A 35 -0.303 7.074 -13.036 1.00 0.00 O ATOM 446 NE2 GLN A 35 -1.533 6.416 -14.714 1.00 0.00 N ATOM 0 H GLN A 35 -0.885 6.005 -8.317 1.00 0.00 H new ATOM 0 HA GLN A 35 -2.439 6.229 -9.993 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.300 5.463 -11.387 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -1.198 3.969 -11.572 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -2.733 4.926 -12.993 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -2.883 6.368 -12.009 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -2.339 5.889 -15.052 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.939 6.918 -15.374 1.00 0.00 H new ATOM 455 N CYS A 36 -3.245 3.870 -8.495 1.00 0.00 N ATOM 456 CA CYS A 36 -4.235 2.807 -8.161 1.00 0.00 C ATOM 457 C CYS A 36 -3.632 1.433 -8.467 1.00 0.00 C ATOM 458 O CYS A 36 -4.280 0.416 -8.325 1.00 0.00 O ATOM 459 CB CYS A 36 -5.504 3.007 -8.994 1.00 0.00 C ATOM 460 SG CYS A 36 -5.860 4.775 -9.147 1.00 0.00 S ATOM 0 H CYS A 36 -2.816 4.329 -7.692 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.486 2.865 -7.102 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.376 2.565 -9.982 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.344 2.496 -8.523 1.00 0.00 H new ATOM 465 N LYS A 37 -2.393 1.392 -8.883 1.00 0.00 N ATOM 466 CA LYS A 37 -1.755 0.081 -9.198 1.00 0.00 C ATOM 467 C LYS A 37 -0.621 -0.191 -8.206 1.00 0.00 C ATOM 468 O LYS A 37 -0.256 0.657 -7.420 1.00 0.00 O ATOM 469 CB LYS A 37 -1.191 0.116 -10.620 1.00 0.00 C ATOM 470 CG LYS A 37 -1.917 -0.916 -11.484 1.00 0.00 C ATOM 471 CD LYS A 37 -0.894 -1.856 -12.127 1.00 0.00 C ATOM 472 CE LYS A 37 -1.498 -2.489 -13.381 1.00 0.00 C ATOM 473 NZ LYS A 37 -0.485 -3.369 -14.030 1.00 0.00 N ATOM 0 H LYS A 37 -1.797 2.209 -9.018 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.500 -0.711 -9.121 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.312 1.112 -11.046 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -0.122 -0.096 -10.604 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.618 -1.487 -10.875 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -2.500 -0.414 -12.256 1.00 0.00 H new ATOM 0 HD2 LYS A 37 0.010 -1.305 -12.385 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.603 -2.632 -11.419 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.384 -3.068 -13.119 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.819 -1.712 -14.075 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.895 -3.800 -14.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.348 -2.804 -14.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.200 -4.118 -13.367 1.00 0.00 H new ATOM 487 N PHE A 38 -0.063 -1.371 -8.241 1.00 0.00 N ATOM 488 CA PHE A 38 1.047 -1.705 -7.301 1.00 0.00 C ATOM 489 C PHE A 38 2.353 -1.081 -7.801 1.00 0.00 C ATOM 490 O PHE A 38 2.760 -1.291 -8.927 1.00 0.00 O ATOM 491 CB PHE A 38 1.222 -3.224 -7.232 1.00 0.00 C ATOM 492 CG PHE A 38 0.078 -3.867 -6.475 1.00 0.00 C ATOM 493 CD1 PHE A 38 -0.808 -3.090 -5.714 1.00 0.00 C ATOM 494 CD2 PHE A 38 -0.089 -5.256 -6.535 1.00 0.00 C ATOM 495 CE1 PHE A 38 -1.856 -3.706 -5.018 1.00 0.00 C ATOM 496 CE2 PHE A 38 -1.137 -5.869 -5.840 1.00 0.00 C ATOM 497 CZ PHE A 38 -2.020 -5.094 -5.080 1.00 0.00 C ATOM 0 H PHE A 38 -0.328 -2.120 -8.881 1.00 0.00 H new ATOM 0 HA PHE A 38 0.805 -1.313 -6.313 1.00 0.00 H new ATOM 0 HB2 PHE A 38 1.272 -3.634 -8.241 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.167 -3.463 -6.743 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.682 -2.018 -5.665 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.593 -5.856 -7.119 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.539 -3.108 -4.432 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.265 -6.940 -5.890 1.00 0.00 H new ATOM 0 HZ PHE A 38 -2.828 -5.567 -4.541 1.00 0.00 H new ATOM 507 N SER A 39 3.018 -0.327 -6.970 1.00 0.00 N ATOM 508 CA SER A 39 4.303 0.296 -7.394 1.00 0.00 C ATOM 509 C SER A 39 5.343 -0.810 -7.627 1.00 0.00 C ATOM 510 O SER A 39 5.056 -1.810 -8.253 1.00 0.00 O ATOM 511 CB SER A 39 4.786 1.256 -6.304 1.00 0.00 C ATOM 512 OG SER A 39 3.661 1.869 -5.688 1.00 0.00 O ATOM 0 H SER A 39 2.727 -0.115 -6.016 1.00 0.00 H new ATOM 0 HA SER A 39 4.161 0.855 -8.319 1.00 0.00 H new ATOM 0 HB2 SER A 39 5.373 0.716 -5.561 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.438 2.016 -6.735 1.00 0.00 H new ATOM 0 HG SER A 39 3.944 2.690 -5.233 1.00 0.00 H new ATOM 518 N ARG A 40 6.546 -0.649 -7.139 1.00 0.00 N ATOM 519 CA ARG A 40 7.575 -1.708 -7.353 1.00 0.00 C ATOM 520 C ARG A 40 8.291 -2.018 -6.036 1.00 0.00 C ATOM 521 O ARG A 40 8.387 -1.185 -5.157 1.00 0.00 O ATOM 522 CB ARG A 40 8.598 -1.223 -8.381 1.00 0.00 C ATOM 523 CG ARG A 40 8.159 -1.653 -9.782 1.00 0.00 C ATOM 524 CD ARG A 40 7.886 -0.412 -10.633 1.00 0.00 C ATOM 525 NE ARG A 40 9.032 -0.184 -11.557 1.00 0.00 N ATOM 526 CZ ARG A 40 10.255 -0.339 -11.130 1.00 0.00 C ATOM 527 NH1 ARG A 40 10.637 0.232 -10.020 1.00 0.00 N ATOM 528 NH2 ARG A 40 11.098 -1.067 -11.812 1.00 0.00 N ATOM 0 H ARG A 40 6.858 0.163 -6.606 1.00 0.00 H new ATOM 0 HA ARG A 40 7.085 -2.611 -7.716 1.00 0.00 H new ATOM 0 HB2 ARG A 40 8.689 -0.138 -8.334 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.581 -1.636 -8.154 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.934 -2.263 -10.247 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.262 -2.270 -9.721 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.966 -0.543 -11.202 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.743 0.458 -9.992 1.00 0.00 H new ATOM 0 HE ARG A 40 8.861 0.093 -12.523 1.00 0.00 H new ATOM 0 HH11 ARG A 40 9.979 0.800 -9.486 1.00 0.00 H new ATOM 0 HH12 ARG A 40 11.593 0.110 -9.687 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.800 -1.515 -12.679 1.00 0.00 H new ATOM 0 HH22 ARG A 40 12.054 -1.188 -11.478 1.00 0.00 H new ATOM 542 N ALA A 41 8.804 -3.212 -5.900 1.00 0.00 N ATOM 543 CA ALA A 41 9.523 -3.582 -4.649 1.00 0.00 C ATOM 544 C ALA A 41 10.848 -2.829 -4.595 1.00 0.00 C ATOM 545 O ALA A 41 11.274 -2.237 -5.566 1.00 0.00 O ATOM 546 CB ALA A 41 9.790 -5.087 -4.636 1.00 0.00 C ATOM 0 H ALA A 41 8.755 -3.948 -6.604 1.00 0.00 H new ATOM 0 HA ALA A 41 8.914 -3.319 -3.784 1.00 0.00 H new ATOM 0 HB1 ALA A 41 10.316 -5.355 -3.720 1.00 0.00 H new ATOM 0 HB2 ALA A 41 8.843 -5.625 -4.681 1.00 0.00 H new ATOM 0 HB3 ALA A 41 10.402 -5.355 -5.497 1.00 0.00 H new ATOM 552 N GLY A 42 11.500 -2.826 -3.465 1.00 0.00 N ATOM 553 CA GLY A 42 12.784 -2.086 -3.373 1.00 0.00 C ATOM 554 C GLY A 42 12.464 -0.601 -3.443 1.00 0.00 C ATOM 555 O GLY A 42 13.252 0.197 -3.912 1.00 0.00 O ATOM 0 H GLY A 42 11.202 -3.299 -2.612 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.297 -2.324 -2.441 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.451 -2.373 -4.186 1.00 0.00 H new ATOM 559 N LYS A 43 11.298 -0.225 -2.994 1.00 0.00 N ATOM 560 CA LYS A 43 10.926 1.215 -3.057 1.00 0.00 C ATOM 561 C LYS A 43 10.698 1.752 -1.644 1.00 0.00 C ATOM 562 O LYS A 43 9.803 1.324 -0.944 1.00 0.00 O ATOM 563 CB LYS A 43 9.654 1.367 -3.923 1.00 0.00 C ATOM 564 CG LYS A 43 8.719 2.456 -3.363 1.00 0.00 C ATOM 565 CD LYS A 43 9.339 3.834 -3.603 1.00 0.00 C ATOM 566 CE LYS A 43 8.324 4.736 -4.309 1.00 0.00 C ATOM 567 NZ LYS A 43 9.036 5.647 -5.251 1.00 0.00 N ATOM 0 H LYS A 43 10.595 -0.844 -2.591 1.00 0.00 H new ATOM 0 HA LYS A 43 11.731 1.793 -3.511 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.936 1.618 -4.945 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.124 0.416 -3.963 1.00 0.00 H new ATOM 0 HG2 LYS A 43 7.743 2.396 -3.845 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.558 2.299 -2.297 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.639 4.279 -2.654 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.240 3.738 -4.209 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.599 4.130 -4.852 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.767 5.318 -3.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.345 6.259 -5.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 9.711 6.235 -4.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 9.548 5.083 -5.959 1.00 0.00 H new ATOM 581 N ILE A 44 11.481 2.704 -1.224 1.00 0.00 N ATOM 582 CA ILE A 44 11.272 3.271 0.130 1.00 0.00 C ATOM 583 C ILE A 44 9.831 3.774 0.200 1.00 0.00 C ATOM 584 O ILE A 44 9.475 4.763 -0.410 1.00 0.00 O ATOM 585 CB ILE A 44 12.272 4.418 0.369 1.00 0.00 C ATOM 586 CG1 ILE A 44 13.482 3.869 1.119 1.00 0.00 C ATOM 587 CG2 ILE A 44 11.632 5.531 1.211 1.00 0.00 C ATOM 588 CD1 ILE A 44 13.018 3.307 2.463 1.00 0.00 C ATOM 0 H ILE A 44 12.250 3.110 -1.757 1.00 0.00 H new ATOM 0 HA ILE A 44 11.438 2.521 0.903 1.00 0.00 H new ATOM 0 HB ILE A 44 12.569 4.831 -0.595 1.00 0.00 H new ATOM 0 HG12 ILE A 44 13.968 3.090 0.532 1.00 0.00 H new ATOM 0 HG13 ILE A 44 14.219 4.657 1.274 1.00 0.00 H new ATOM 0 HG21 ILE A 44 12.356 6.331 1.368 1.00 0.00 H new ATOM 0 HG22 ILE A 44 10.761 5.927 0.689 1.00 0.00 H new ATOM 0 HG23 ILE A 44 11.324 5.126 2.175 1.00 0.00 H new ATOM 0 HD11 ILE A 44 13.875 2.912 3.008 1.00 0.00 H new ATOM 0 HD12 ILE A 44 12.551 4.100 3.047 1.00 0.00 H new ATOM 0 HD13 ILE A 44 12.296 2.508 2.294 1.00 0.00 H new ATOM 600 N CYS A 45 8.999 3.091 0.926 1.00 0.00 N ATOM 601 CA CYS A 45 7.577 3.519 1.019 1.00 0.00 C ATOM 602 C CYS A 45 7.241 3.863 2.462 1.00 0.00 C ATOM 603 O CYS A 45 6.212 4.444 2.747 1.00 0.00 O ATOM 604 CB CYS A 45 6.670 2.401 0.508 1.00 0.00 C ATOM 605 SG CYS A 45 7.365 0.798 0.970 1.00 0.00 S ATOM 0 H CYS A 45 9.239 2.255 1.460 1.00 0.00 H new ATOM 0 HA CYS A 45 7.420 4.404 0.403 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.670 2.510 0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.570 2.467 -0.575 1.00 0.00 H new ATOM 610 N ARG A 46 8.104 3.533 3.377 1.00 0.00 N ATOM 611 CA ARG A 46 7.822 3.874 4.796 1.00 0.00 C ATOM 612 C ARG A 46 9.107 3.827 5.621 1.00 0.00 C ATOM 613 O ARG A 46 10.149 3.414 5.152 1.00 0.00 O ATOM 614 CB ARG A 46 6.799 2.893 5.368 1.00 0.00 C ATOM 615 CG ARG A 46 5.971 3.596 6.445 1.00 0.00 C ATOM 616 CD ARG A 46 4.681 2.813 6.690 1.00 0.00 C ATOM 617 NE ARG A 46 3.951 3.408 7.844 1.00 0.00 N ATOM 618 CZ ARG A 46 2.768 2.964 8.169 1.00 0.00 C ATOM 619 NH1 ARG A 46 1.955 2.534 7.242 1.00 0.00 N ATOM 620 NH2 ARG A 46 2.398 2.949 9.419 1.00 0.00 N ATOM 0 H ARG A 46 8.984 3.047 3.207 1.00 0.00 H new ATOM 0 HA ARG A 46 7.417 4.885 4.841 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.148 2.525 4.575 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.307 2.026 5.791 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.545 3.670 7.369 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.737 4.614 6.132 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.054 2.836 5.799 1.00 0.00 H new ATOM 0 HD3 ARG A 46 4.911 1.767 6.892 1.00 0.00 H new ATOM 0 HE ARG A 46 4.377 4.164 8.381 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.245 2.545 6.264 1.00 0.00 H new ATOM 0 HH12 ARG A 46 1.030 2.187 7.496 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.033 3.284 10.143 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.473 2.602 9.673 1.00 0.00 H new ATOM 634 N ILE A 47 9.033 4.254 6.853 1.00 0.00 N ATOM 635 CA ILE A 47 10.240 4.244 7.724 1.00 0.00 C ATOM 636 C ILE A 47 9.978 3.354 8.943 1.00 0.00 C ATOM 637 O ILE A 47 8.953 3.456 9.588 1.00 0.00 O ATOM 638 CB ILE A 47 10.540 5.672 8.185 1.00 0.00 C ATOM 639 CG1 ILE A 47 11.857 5.694 8.961 1.00 0.00 C ATOM 640 CG2 ILE A 47 9.411 6.168 9.089 1.00 0.00 C ATOM 641 CD1 ILE A 47 12.522 7.061 8.791 1.00 0.00 C ATOM 0 H ILE A 47 8.185 4.610 7.294 1.00 0.00 H new ATOM 0 HA ILE A 47 11.093 3.854 7.168 1.00 0.00 H new ATOM 0 HB ILE A 47 10.620 6.322 7.313 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.673 5.495 10.017 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.519 4.907 8.599 1.00 0.00 H new ATOM 0 HG21 ILE A 47 9.627 7.185 9.416 1.00 0.00 H new ATOM 0 HG22 ILE A 47 8.471 6.156 8.537 1.00 0.00 H new ATOM 0 HG23 ILE A 47 9.329 5.517 9.959 1.00 0.00 H new ATOM 0 HD11 ILE A 47 13.462 7.080 9.343 1.00 0.00 H new ATOM 0 HD12 ILE A 47 12.719 7.241 7.734 1.00 0.00 H new ATOM 0 HD13 ILE A 47 11.860 7.838 9.174 1.00 0.00 H new ATOM 653 N ALA A 48 10.895 2.482 9.261 1.00 0.00 N ATOM 654 CA ALA A 48 10.697 1.586 10.436 1.00 0.00 C ATOM 655 C ALA A 48 10.580 2.425 11.709 1.00 0.00 C ATOM 656 O ALA A 48 11.309 3.378 11.905 1.00 0.00 O ATOM 657 CB ALA A 48 11.893 0.639 10.563 1.00 0.00 C ATOM 0 H ALA A 48 11.773 2.351 8.758 1.00 0.00 H new ATOM 0 HA ALA A 48 9.784 1.007 10.297 1.00 0.00 H new ATOM 0 HB1 ALA A 48 11.749 -0.016 11.422 1.00 0.00 H new ATOM 0 HB2 ALA A 48 11.978 0.037 9.658 1.00 0.00 H new ATOM 0 HB3 ALA A 48 12.805 1.221 10.700 1.00 0.00 H new ATOM 663 N ARG A 49 9.672 2.077 12.580 1.00 0.00 N ATOM 664 CA ARG A 49 9.516 2.852 13.843 1.00 0.00 C ATOM 665 C ARG A 49 10.452 2.273 14.903 1.00 0.00 C ATOM 666 O ARG A 49 10.338 1.126 15.287 1.00 0.00 O ATOM 667 CB ARG A 49 8.069 2.756 14.331 1.00 0.00 C ATOM 668 CG ARG A 49 7.352 4.082 14.071 1.00 0.00 C ATOM 669 CD ARG A 49 6.799 4.631 15.388 1.00 0.00 C ATOM 670 NE ARG A 49 6.829 6.121 15.357 1.00 0.00 N ATOM 671 CZ ARG A 49 6.917 6.796 16.471 1.00 0.00 C ATOM 672 NH1 ARG A 49 8.037 6.809 17.140 1.00 0.00 N ATOM 673 NH2 ARG A 49 5.884 7.459 16.916 1.00 0.00 N ATOM 0 H ARG A 49 9.032 1.290 12.471 1.00 0.00 H new ATOM 0 HA ARG A 49 9.764 3.898 13.664 1.00 0.00 H new ATOM 0 HB2 ARG A 49 7.554 1.945 13.816 1.00 0.00 H new ATOM 0 HB3 ARG A 49 8.048 2.522 15.395 1.00 0.00 H new ATOM 0 HG2 ARG A 49 8.042 4.800 13.627 1.00 0.00 H new ATOM 0 HG3 ARG A 49 6.541 3.935 13.357 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.778 4.280 15.540 1.00 0.00 H new ATOM 0 HD3 ARG A 49 7.391 4.262 16.225 1.00 0.00 H new ATOM 0 HE ARG A 49 6.781 6.613 14.465 1.00 0.00 H new ATOM 0 HH11 ARG A 49 8.845 6.292 16.793 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.105 7.337 18.010 1.00 0.00 H new ATOM 0 HH21 ARG A 49 5.008 7.450 16.393 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.953 7.986 17.786 1.00 0.00 H new ATOM 687 N GLY A 50 11.381 3.056 15.376 1.00 0.00 N ATOM 688 CA GLY A 50 12.329 2.551 16.405 1.00 0.00 C ATOM 689 C GLY A 50 13.711 3.154 16.161 1.00 0.00 C ATOM 690 O GLY A 50 14.006 4.253 16.588 1.00 0.00 O ATOM 0 H GLY A 50 11.524 4.026 15.093 1.00 0.00 H new ATOM 0 HA2 GLY A 50 11.976 2.815 17.402 1.00 0.00 H new ATOM 0 HA3 GLY A 50 12.382 1.463 16.364 1.00 0.00 H new ATOM 694 N ASP A 51 14.558 2.443 15.475 1.00 0.00 N ATOM 695 CA ASP A 51 15.924 2.973 15.199 1.00 0.00 C ATOM 696 C ASP A 51 16.765 1.892 14.515 1.00 0.00 C ATOM 697 O ASP A 51 17.812 1.511 14.998 1.00 0.00 O ATOM 698 CB ASP A 51 16.587 3.376 16.518 1.00 0.00 C ATOM 699 CG ASP A 51 17.146 4.795 16.396 1.00 0.00 C ATOM 700 OD1 ASP A 51 16.374 5.728 16.534 1.00 0.00 O ATOM 701 OD2 ASP A 51 18.338 4.922 16.167 1.00 0.00 O ATOM 0 H ASP A 51 14.366 1.517 15.092 1.00 0.00 H new ATOM 0 HA ASP A 51 15.852 3.842 14.545 1.00 0.00 H new ATOM 0 HB2 ASP A 51 15.863 3.328 17.331 1.00 0.00 H new ATOM 0 HB3 ASP A 51 17.388 2.678 16.763 1.00 0.00 H new ATOM 706 N TRP A 52 16.318 1.396 13.392 1.00 0.00 N ATOM 707 CA TRP A 52 17.101 0.342 12.682 1.00 0.00 C ATOM 708 C TRP A 52 17.240 0.714 11.206 1.00 0.00 C ATOM 709 O TRP A 52 18.183 1.368 10.806 1.00 0.00 O ATOM 710 CB TRP A 52 16.406 -1.026 12.806 1.00 0.00 C ATOM 711 CG TRP A 52 15.024 -0.867 13.361 1.00 0.00 C ATOM 712 CD1 TRP A 52 13.957 -0.395 12.677 1.00 0.00 C ATOM 713 CD2 TRP A 52 14.548 -1.173 14.702 1.00 0.00 C ATOM 714 NE1 TRP A 52 12.855 -0.393 13.513 1.00 0.00 N ATOM 715 CE2 TRP A 52 13.169 -0.864 14.774 1.00 0.00 C ATOM 716 CE3 TRP A 52 15.173 -1.684 15.853 1.00 0.00 C ATOM 717 CZ2 TRP A 52 12.436 -1.056 15.944 1.00 0.00 C ATOM 718 CZ3 TRP A 52 14.439 -1.879 17.033 1.00 0.00 C ATOM 719 CH2 TRP A 52 13.073 -1.565 17.079 1.00 0.00 C ATOM 0 H TRP A 52 15.448 1.673 12.937 1.00 0.00 H new ATOM 0 HA TRP A 52 18.088 0.274 13.139 1.00 0.00 H new ATOM 0 HB2 TRP A 52 16.358 -1.506 11.828 1.00 0.00 H new ATOM 0 HB3 TRP A 52 16.991 -1.680 13.453 1.00 0.00 H new ATOM 0 HD1 TRP A 52 13.964 -0.072 11.646 1.00 0.00 H new ATOM 0 HE1 TRP A 52 11.925 -0.082 13.233 1.00 0.00 H new ATOM 0 HE3 TRP A 52 16.225 -1.928 15.829 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 11.384 -0.813 15.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 14.929 -2.273 17.911 1.00 0.00 H new ATOM 0 HH2 TRP A 52 12.514 -1.716 17.991 1.00 0.00 H new ATOM 730 N ASN A 53 16.313 0.299 10.391 1.00 0.00 N ATOM 731 CA ASN A 53 16.397 0.626 8.940 1.00 0.00 C ATOM 732 C ASN A 53 15.090 1.275 8.475 1.00 0.00 C ATOM 733 O ASN A 53 14.290 1.722 9.273 1.00 0.00 O ATOM 734 CB ASN A 53 16.643 -0.661 8.146 1.00 0.00 C ATOM 735 CG ASN A 53 17.797 -1.439 8.783 1.00 0.00 C ATOM 736 OD1 ASN A 53 17.601 -2.170 9.733 1.00 0.00 O ATOM 737 ND2 ASN A 53 19.002 -1.313 8.296 1.00 0.00 N ATOM 0 H ASN A 53 15.500 -0.253 10.666 1.00 0.00 H new ATOM 0 HA ASN A 53 17.218 1.323 8.773 1.00 0.00 H new ATOM 0 HB2 ASN A 53 15.741 -1.272 8.134 1.00 0.00 H new ATOM 0 HB3 ASN A 53 16.880 -0.422 7.109 1.00 0.00 H new ATOM 0 HD21 ASN A 53 19.777 -1.828 8.713 1.00 0.00 H new ATOM 0 HD22 ASN A 53 19.168 -0.700 7.498 1.00 0.00 H new ATOM 744 N ASP A 54 14.871 1.337 7.188 1.00 0.00 N ATOM 745 CA ASP A 54 13.622 1.963 6.666 1.00 0.00 C ATOM 746 C ASP A 54 12.700 0.882 6.096 1.00 0.00 C ATOM 747 O ASP A 54 12.956 -0.298 6.226 1.00 0.00 O ATOM 748 CB ASP A 54 13.977 2.962 5.562 1.00 0.00 C ATOM 749 CG ASP A 54 14.653 4.188 6.180 1.00 0.00 C ATOM 750 OD1 ASP A 54 15.815 4.080 6.538 1.00 0.00 O ATOM 751 OD2 ASP A 54 14.000 5.212 6.285 1.00 0.00 O ATOM 0 H ASP A 54 15.506 0.980 6.474 1.00 0.00 H new ATOM 0 HA ASP A 54 13.112 2.480 7.479 1.00 0.00 H new ATOM 0 HB2 ASP A 54 14.641 2.495 4.835 1.00 0.00 H new ATOM 0 HB3 ASP A 54 13.077 3.262 5.025 1.00 0.00 H new ATOM 756 N ASP A 55 11.626 1.279 5.465 1.00 0.00 N ATOM 757 CA ASP A 55 10.686 0.276 4.886 1.00 0.00 C ATOM 758 C ASP A 55 10.905 0.186 3.375 1.00 0.00 C ATOM 759 O ASP A 55 11.195 1.167 2.716 1.00 0.00 O ATOM 760 CB ASP A 55 9.245 0.696 5.177 1.00 0.00 C ATOM 761 CG ASP A 55 9.037 0.772 6.690 1.00 0.00 C ATOM 762 OD1 ASP A 55 9.967 1.163 7.378 1.00 0.00 O ATOM 763 OD2 ASP A 55 7.952 0.438 7.136 1.00 0.00 O ATOM 0 H ASP A 55 11.360 2.254 5.326 1.00 0.00 H new ATOM 0 HA ASP A 55 10.872 -0.699 5.336 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.037 1.664 4.721 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.550 -0.020 4.738 1.00 0.00 H new ATOM 768 N ARG A 56 10.782 -0.989 2.823 1.00 0.00 N ATOM 769 CA ARG A 56 11.001 -1.155 1.362 1.00 0.00 C ATOM 770 C ARG A 56 9.727 -1.660 0.692 1.00 0.00 C ATOM 771 O ARG A 56 9.207 -2.706 1.025 1.00 0.00 O ATOM 772 CB ARG A 56 12.121 -2.170 1.149 1.00 0.00 C ATOM 773 CG ARG A 56 12.623 -2.078 -0.285 1.00 0.00 C ATOM 774 CD ARG A 56 14.143 -1.915 -0.280 1.00 0.00 C ATOM 775 NE ARG A 56 14.784 -3.251 -0.124 1.00 0.00 N ATOM 776 CZ ARG A 56 14.804 -3.833 1.045 1.00 0.00 C ATOM 777 NH1 ARG A 56 15.738 -3.536 1.905 1.00 0.00 N ATOM 778 NH2 ARG A 56 13.888 -4.710 1.353 1.00 0.00 N ATOM 0 H ARG A 56 10.538 -1.843 3.324 1.00 0.00 H new ATOM 0 HA ARG A 56 11.271 -0.194 0.923 1.00 0.00 H new ATOM 0 HB2 ARG A 56 12.938 -1.978 1.845 1.00 0.00 H new ATOM 0 HB3 ARG A 56 11.758 -3.177 1.355 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.344 -2.975 -0.838 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.157 -1.233 -0.792 1.00 0.00 H new ATOM 0 HD2 ARG A 56 14.473 -1.447 -1.208 1.00 0.00 H new ATOM 0 HD3 ARG A 56 14.446 -1.257 0.534 1.00 0.00 H new ATOM 0 HE ARG A 56 15.207 -3.711 -0.930 1.00 0.00 H new ATOM 0 HH11 ARG A 56 16.453 -2.849 1.665 1.00 0.00 H new ATOM 0 HH12 ARG A 56 15.754 -3.990 2.818 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.156 -4.941 0.681 1.00 0.00 H new ATOM 0 HH22 ARG A 56 13.904 -5.165 2.266 1.00 0.00 H new ATOM 792 N CYS A 57 9.230 -0.928 -0.263 1.00 0.00 N ATOM 793 CA CYS A 57 8.001 -1.369 -0.969 1.00 0.00 C ATOM 794 C CYS A 57 8.213 -2.793 -1.455 1.00 0.00 C ATOM 795 O CYS A 57 9.314 -3.163 -1.821 1.00 0.00 O ATOM 796 CB CYS A 57 7.737 -0.458 -2.164 1.00 0.00 C ATOM 797 SG CYS A 57 6.142 0.366 -1.957 1.00 0.00 S ATOM 0 H CYS A 57 9.623 -0.043 -0.584 1.00 0.00 H new ATOM 0 HA CYS A 57 7.146 -1.323 -0.294 1.00 0.00 H new ATOM 0 HB2 CYS A 57 8.532 0.283 -2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.740 -1.040 -3.086 1.00 0.00 H new ATOM 802 N THR A 58 7.173 -3.585 -1.452 1.00 0.00 N ATOM 803 CA THR A 58 7.293 -4.998 -1.905 1.00 0.00 C ATOM 804 C THR A 58 7.025 -5.080 -3.409 1.00 0.00 C ATOM 805 O THR A 58 7.464 -5.994 -4.078 1.00 0.00 O ATOM 806 CB THR A 58 6.271 -5.859 -1.157 1.00 0.00 C ATOM 807 OG1 THR A 58 5.434 -5.023 -0.370 1.00 0.00 O ATOM 808 CG2 THR A 58 7.003 -6.848 -0.250 1.00 0.00 C ATOM 0 H THR A 58 6.238 -3.309 -1.152 1.00 0.00 H new ATOM 0 HA THR A 58 8.299 -5.361 -1.697 1.00 0.00 H new ATOM 0 HB THR A 58 5.663 -6.408 -1.876 1.00 0.00 H new ATOM 0 HG1 THR A 58 4.745 -4.621 -0.939 1.00 0.00 H new ATOM 0 HG21 THR A 58 6.275 -7.461 0.282 1.00 0.00 H new ATOM 0 HG22 THR A 58 7.645 -7.489 -0.854 1.00 0.00 H new ATOM 0 HG23 THR A 58 7.612 -6.300 0.469 1.00 0.00 H new ATOM 816 N GLY A 59 6.300 -4.137 -3.946 1.00 0.00 N ATOM 817 CA GLY A 59 6.002 -4.166 -5.406 1.00 0.00 C ATOM 818 C GLY A 59 4.835 -5.121 -5.676 1.00 0.00 C ATOM 819 O GLY A 59 4.304 -5.173 -6.768 1.00 0.00 O ATOM 0 H GLY A 59 5.901 -3.348 -3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.753 -3.164 -5.756 1.00 0.00 H new ATOM 0 HA3 GLY A 59 6.884 -4.488 -5.961 1.00 0.00 H new ATOM 823 N GLN A 60 4.431 -5.876 -4.691 1.00 0.00 N ATOM 824 CA GLN A 60 3.300 -6.823 -4.890 1.00 0.00 C ATOM 825 C GLN A 60 2.164 -6.455 -3.937 1.00 0.00 C ATOM 826 O GLN A 60 1.042 -6.899 -4.089 1.00 0.00 O ATOM 827 CB GLN A 60 3.769 -8.250 -4.600 1.00 0.00 C ATOM 828 CG GLN A 60 4.599 -8.767 -5.776 1.00 0.00 C ATOM 829 CD GLN A 60 6.086 -8.675 -5.431 1.00 0.00 C ATOM 830 OE1 GLN A 60 6.758 -7.609 -5.772 1.00 0.00 O flip ATOM 831 NE2 GLN A 60 6.642 -9.581 -4.844 1.00 0.00 N flip ATOM 0 H GLN A 60 4.837 -5.877 -3.755 1.00 0.00 H new ATOM 0 HA GLN A 60 2.949 -6.762 -5.920 1.00 0.00 H new ATOM 0 HB2 GLN A 60 4.363 -8.270 -3.686 1.00 0.00 H new ATOM 0 HB3 GLN A 60 2.909 -8.900 -4.435 1.00 0.00 H new ATOM 0 HG2 GLN A 60 4.330 -9.799 -5.999 1.00 0.00 H new ATOM 0 HG3 GLN A 60 4.386 -8.182 -6.671 1.00 0.00 H new ATOM 0 HE21 GLN A 60 6.117 -10.414 -4.577 1.00 0.00 H new ATOM 0 HE22 GLN A 60 7.634 -9.509 -4.617 1.00 0.00 H new ATOM 840 N SER A 61 2.445 -5.646 -2.952 1.00 0.00 N ATOM 841 CA SER A 61 1.378 -5.251 -1.988 1.00 0.00 C ATOM 842 C SER A 61 0.963 -3.802 -2.253 1.00 0.00 C ATOM 843 O SER A 61 1.432 -3.173 -3.180 1.00 0.00 O ATOM 844 CB SER A 61 1.908 -5.377 -0.559 1.00 0.00 C ATOM 845 OG SER A 61 1.055 -6.238 0.183 1.00 0.00 O ATOM 0 H SER A 61 3.364 -5.242 -2.773 1.00 0.00 H new ATOM 0 HA SER A 61 0.515 -5.905 -2.113 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.924 -5.772 -0.569 1.00 0.00 H new ATOM 0 HB3 SER A 61 1.953 -4.395 -0.087 1.00 0.00 H new ATOM 0 HG SER A 61 1.392 -6.323 1.099 1.00 0.00 H new ATOM 851 N ALA A 62 0.087 -3.268 -1.447 1.00 0.00 N ATOM 852 CA ALA A 62 -0.353 -1.861 -1.655 1.00 0.00 C ATOM 853 C ALA A 62 0.267 -0.968 -0.582 1.00 0.00 C ATOM 854 O ALA A 62 0.812 0.077 -0.870 1.00 0.00 O ATOM 855 CB ALA A 62 -1.877 -1.781 -1.566 1.00 0.00 C ATOM 0 H ALA A 62 -0.342 -3.745 -0.654 1.00 0.00 H new ATOM 0 HA ALA A 62 -0.030 -1.524 -2.640 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.197 -0.750 -1.719 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.320 -2.416 -2.333 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -2.202 -2.120 -0.582 1.00 0.00 H new ATOM 861 N ASP A 63 0.195 -1.372 0.657 1.00 0.00 N ATOM 862 CA ASP A 63 0.789 -0.541 1.740 1.00 0.00 C ATOM 863 C ASP A 63 2.298 -0.774 1.772 1.00 0.00 C ATOM 864 O ASP A 63 2.851 -1.425 0.908 1.00 0.00 O ATOM 865 CB ASP A 63 0.183 -0.939 3.087 1.00 0.00 C ATOM 866 CG ASP A 63 -1.322 -0.670 3.070 1.00 0.00 C ATOM 867 OD1 ASP A 63 -1.703 0.474 3.257 1.00 0.00 O ATOM 868 OD2 ASP A 63 -2.070 -1.613 2.868 1.00 0.00 O ATOM 0 H ASP A 63 -0.248 -2.238 0.964 1.00 0.00 H new ATOM 0 HA ASP A 63 0.580 0.512 1.551 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.372 -1.994 3.285 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.655 -0.374 3.891 1.00 0.00 H new ATOM 873 N CYS A 64 2.977 -0.246 2.755 1.00 0.00 N ATOM 874 CA CYS A 64 4.449 -0.447 2.817 1.00 0.00 C ATOM 875 C CYS A 64 4.804 -1.361 3.986 1.00 0.00 C ATOM 876 O CYS A 64 4.400 -1.126 5.107 1.00 0.00 O ATOM 877 CB CYS A 64 5.151 0.905 2.970 1.00 0.00 C ATOM 878 SG CYS A 64 6.936 0.648 2.930 1.00 0.00 S ATOM 0 H CYS A 64 2.578 0.311 3.511 1.00 0.00 H new ATOM 0 HA CYS A 64 4.784 -0.917 1.892 1.00 0.00 H new ATOM 0 HB2 CYS A 64 4.850 1.579 2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 64 4.859 1.376 3.909 1.00 0.00 H new ATOM 883 N PRO A 65 5.550 -2.393 3.674 1.00 0.00 N ATOM 884 CA PRO A 65 5.982 -3.384 4.664 1.00 0.00 C ATOM 885 C PRO A 65 7.155 -2.848 5.489 1.00 0.00 C ATOM 886 O PRO A 65 8.058 -2.221 4.971 1.00 0.00 O ATOM 887 CB PRO A 65 6.417 -4.571 3.806 1.00 0.00 C ATOM 888 CG PRO A 65 6.740 -4.019 2.404 1.00 0.00 C ATOM 889 CD PRO A 65 6.033 -2.665 2.301 1.00 0.00 C ATOM 0 HA PRO A 65 5.204 -3.641 5.383 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.290 -5.060 4.238 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.626 -5.319 3.753 1.00 0.00 H new ATOM 0 HG2 PRO A 65 7.816 -3.907 2.269 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.390 -4.700 1.628 1.00 0.00 H new ATOM 0 HD2 PRO A 65 6.715 -1.886 1.959 1.00 0.00 H new ATOM 0 HD3 PRO A 65 5.208 -2.701 1.590 1.00 0.00 H new ATOM 897 N ARG A 66 7.148 -3.094 6.770 1.00 0.00 N ATOM 898 CA ARG A 66 8.261 -2.606 7.634 1.00 0.00 C ATOM 899 C ARG A 66 9.400 -3.634 7.610 1.00 0.00 C ATOM 900 O ARG A 66 9.698 -4.210 6.583 1.00 0.00 O ATOM 901 CB ARG A 66 7.751 -2.418 9.071 1.00 0.00 C ATOM 902 CG ARG A 66 6.248 -2.135 9.053 1.00 0.00 C ATOM 903 CD ARG A 66 5.842 -1.431 10.349 1.00 0.00 C ATOM 904 NE ARG A 66 5.287 -2.431 11.303 1.00 0.00 N ATOM 905 CZ ARG A 66 4.565 -2.036 12.315 1.00 0.00 C ATOM 906 NH1 ARG A 66 3.590 -1.189 12.131 1.00 0.00 N ATOM 907 NH2 ARG A 66 4.821 -2.488 13.512 1.00 0.00 N ATOM 0 H ARG A 66 6.418 -3.613 7.257 1.00 0.00 H new ATOM 0 HA ARG A 66 8.628 -1.650 7.262 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.955 -3.313 9.659 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.280 -1.594 9.550 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.995 -1.512 8.195 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.694 -3.067 8.945 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.705 -0.931 10.790 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.100 -0.661 10.140 1.00 0.00 H new ATOM 0 HE ARG A 66 5.471 -3.425 11.165 1.00 0.00 H new ATOM 0 HH11 ARG A 66 3.392 -0.835 11.195 1.00 0.00 H new ATOM 0 HH12 ARG A 66 3.026 -0.881 12.923 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.585 -3.149 13.655 1.00 0.00 H new ATOM 0 HH22 ARG A 66 4.258 -2.180 14.305 1.00 0.00 H new