USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 422 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 171:sc= 1.03 USER MOD Set 1.2: A 61 SER OG : rot 102:sc= 1.23 USER MOD Set 2.1: A 8 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 11 ASN : amide:sc= -1.52! C(o=-1.5!,f=-8.7!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -1.72! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -31.1! C(o=-31!,f=-20!) USER MOD Single : A 35 GLN : amide:sc= -0.135 K(o=-0.14,f=-2.5!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 58:sc= -1.24! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 32 N GLU A 3 -11.831 -4.938 7.758 1.00 0.00 N ATOM 33 CA GLU A 3 -13.274 -4.611 7.596 1.00 0.00 C ATOM 34 C GLU A 3 -13.429 -3.111 7.335 1.00 0.00 C ATOM 35 O GLU A 3 -14.525 -2.590 7.298 1.00 0.00 O ATOM 36 CB GLU A 3 -14.030 -4.987 8.872 1.00 0.00 C ATOM 37 CG GLU A 3 -15.537 -4.953 8.602 1.00 0.00 C ATOM 38 CD GLU A 3 -16.288 -5.469 9.831 1.00 0.00 C ATOM 39 OE1 GLU A 3 -16.511 -6.666 9.905 1.00 0.00 O ATOM 40 OE2 GLU A 3 -16.627 -4.659 10.677 1.00 0.00 O ATOM 0 HA GLU A 3 -13.682 -5.172 6.755 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.732 -5.981 9.204 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -13.778 -4.294 9.674 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.853 -3.936 8.370 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.775 -5.566 7.733 1.00 0.00 H new ATOM 47 N CYS A 4 -12.339 -2.413 7.156 1.00 0.00 N ATOM 48 CA CYS A 4 -12.424 -0.947 6.900 1.00 0.00 C ATOM 49 C CYS A 4 -11.474 -0.571 5.755 1.00 0.00 C ATOM 50 O CYS A 4 -10.279 -0.461 5.940 1.00 0.00 O ATOM 51 CB CYS A 4 -11.995 -0.180 8.159 1.00 0.00 C ATOM 52 SG CYS A 4 -13.373 0.044 9.298 1.00 0.00 S ATOM 0 H CYS A 4 -11.394 -2.796 7.176 1.00 0.00 H new ATOM 0 HA CYS A 4 -13.450 -0.690 6.636 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -11.192 -0.721 8.660 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.595 0.793 7.875 1.00 0.00 H new ATOM 57 N ASP A 5 -11.996 -0.359 4.577 1.00 0.00 N ATOM 58 CA ASP A 5 -11.119 0.024 3.431 1.00 0.00 C ATOM 59 C ASP A 5 -10.507 1.397 3.713 1.00 0.00 C ATOM 60 O ASP A 5 -9.369 1.662 3.383 1.00 0.00 O ATOM 61 CB ASP A 5 -11.938 0.084 2.137 1.00 0.00 C ATOM 62 CG ASP A 5 -11.002 -0.063 0.937 1.00 0.00 C ATOM 63 OD1 ASP A 5 -10.245 0.861 0.686 1.00 0.00 O ATOM 64 OD2 ASP A 5 -11.054 -1.096 0.292 1.00 0.00 O ATOM 0 H ASP A 5 -12.989 -0.434 4.358 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.331 -0.719 3.313 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.685 -0.710 2.129 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.477 1.030 2.078 1.00 0.00 H new ATOM 69 N CYS A 6 -11.257 2.271 4.329 1.00 0.00 N ATOM 70 CA CYS A 6 -10.725 3.627 4.643 1.00 0.00 C ATOM 71 C CYS A 6 -10.580 3.772 6.165 1.00 0.00 C ATOM 72 O CYS A 6 -10.881 2.862 6.911 1.00 0.00 O ATOM 73 CB CYS A 6 -11.688 4.689 4.094 1.00 0.00 C ATOM 74 SG CYS A 6 -13.146 4.820 5.165 1.00 0.00 S ATOM 0 H CYS A 6 -12.217 2.103 4.629 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.748 3.763 4.179 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.183 5.653 4.034 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.993 4.426 3.081 1.00 0.00 H new ATOM 79 N SER A 7 -10.119 4.903 6.632 1.00 0.00 N ATOM 80 CA SER A 7 -9.956 5.088 8.101 1.00 0.00 C ATOM 81 C SER A 7 -10.858 6.227 8.585 1.00 0.00 C ATOM 82 O SER A 7 -10.674 6.761 9.661 1.00 0.00 O ATOM 83 CB SER A 7 -8.498 5.428 8.411 1.00 0.00 C ATOM 84 OG SER A 7 -8.096 4.743 9.591 1.00 0.00 O ATOM 0 H SER A 7 -9.850 5.703 6.060 1.00 0.00 H new ATOM 0 HA SER A 7 -10.235 4.167 8.612 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.860 5.141 7.575 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.384 6.504 8.544 1.00 0.00 H new ATOM 0 HG SER A 7 -7.161 4.958 9.792 1.00 0.00 H new ATOM 90 N SER A 8 -11.832 6.604 7.803 1.00 0.00 N ATOM 91 CA SER A 8 -12.740 7.708 8.228 1.00 0.00 C ATOM 92 C SER A 8 -14.182 7.365 7.829 1.00 0.00 C ATOM 93 O SER A 8 -14.426 6.944 6.716 1.00 0.00 O ATOM 94 CB SER A 8 -12.316 9.008 7.543 1.00 0.00 C ATOM 95 OG SER A 8 -11.150 8.771 6.766 1.00 0.00 O ATOM 0 H SER A 8 -12.038 6.197 6.891 1.00 0.00 H new ATOM 0 HA SER A 8 -12.682 7.832 9.309 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.121 9.377 6.908 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.120 9.778 8.289 1.00 0.00 H new ATOM 0 HG SER A 8 -10.877 9.602 6.324 1.00 0.00 H new ATOM 101 N PRO A 9 -15.095 7.553 8.751 1.00 0.00 N ATOM 102 CA PRO A 9 -16.522 7.268 8.522 1.00 0.00 C ATOM 103 C PRO A 9 -17.178 8.407 7.735 1.00 0.00 C ATOM 104 O PRO A 9 -18.359 8.382 7.457 1.00 0.00 O ATOM 105 CB PRO A 9 -17.101 7.182 9.938 1.00 0.00 C ATOM 106 CG PRO A 9 -16.136 7.971 10.854 1.00 0.00 C ATOM 107 CD PRO A 9 -14.793 8.064 10.105 1.00 0.00 C ATOM 0 HA PRO A 9 -16.689 6.362 7.940 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -18.104 7.607 9.974 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -17.182 6.144 10.262 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.530 8.965 11.067 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -16.011 7.466 11.812 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -14.427 9.090 10.071 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -14.023 7.467 10.593 1.00 0.00 H new ATOM 115 N GLU A 10 -16.419 9.408 7.376 1.00 0.00 N ATOM 116 CA GLU A 10 -16.999 10.547 6.612 1.00 0.00 C ATOM 117 C GLU A 10 -16.340 10.627 5.234 1.00 0.00 C ATOM 118 O GLU A 10 -16.429 11.625 4.548 1.00 0.00 O ATOM 119 CB GLU A 10 -16.751 11.849 7.374 1.00 0.00 C ATOM 120 CG GLU A 10 -17.735 12.919 6.898 1.00 0.00 C ATOM 121 CD GLU A 10 -17.342 14.274 7.491 1.00 0.00 C ATOM 122 OE1 GLU A 10 -16.731 14.280 8.548 1.00 0.00 O ATOM 123 OE2 GLU A 10 -17.656 15.281 6.878 1.00 0.00 O ATOM 0 H GLU A 10 -15.422 9.485 7.580 1.00 0.00 H new ATOM 0 HA GLU A 10 -18.072 10.395 6.491 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -16.869 11.683 8.445 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.727 12.186 7.214 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -17.732 12.972 5.809 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -18.748 12.657 7.202 1.00 0.00 H new ATOM 130 N ASN A 11 -15.679 9.579 4.821 1.00 0.00 N ATOM 131 CA ASN A 11 -15.016 9.594 3.488 1.00 0.00 C ATOM 132 C ASN A 11 -16.007 9.090 2.430 1.00 0.00 C ATOM 133 O ASN A 11 -16.634 8.066 2.615 1.00 0.00 O ATOM 134 CB ASN A 11 -13.795 8.670 3.524 1.00 0.00 C ATOM 135 CG ASN A 11 -12.757 9.144 2.505 1.00 0.00 C ATOM 136 OD1 ASN A 11 -13.037 9.220 1.326 1.00 0.00 O ATOM 137 ND2 ASN A 11 -11.559 9.462 2.912 1.00 0.00 N ATOM 0 H ASN A 11 -15.570 8.714 5.350 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.700 10.607 3.241 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.361 8.665 4.524 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -14.095 7.646 3.302 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.858 9.774 2.240 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.323 9.398 3.902 1.00 0.00 H new ATOM 144 N PRO A 12 -16.120 9.822 1.348 1.00 0.00 N ATOM 145 CA PRO A 12 -17.030 9.463 0.246 1.00 0.00 C ATOM 146 C PRO A 12 -16.432 8.322 -0.581 1.00 0.00 C ATOM 147 O PRO A 12 -17.083 7.751 -1.434 1.00 0.00 O ATOM 148 CB PRO A 12 -17.129 10.752 -0.577 1.00 0.00 C ATOM 149 CG PRO A 12 -15.868 11.581 -0.239 1.00 0.00 C ATOM 150 CD PRO A 12 -15.356 11.066 1.120 1.00 0.00 C ATOM 0 HA PRO A 12 -18.004 9.113 0.586 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -17.174 10.530 -1.643 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -18.035 11.304 -0.328 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -15.107 11.462 -1.010 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -16.105 12.644 -0.187 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -14.283 10.875 1.095 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -15.532 11.793 1.913 1.00 0.00 H new ATOM 158 N CYS A 13 -15.197 7.985 -0.331 1.00 0.00 N ATOM 159 CA CYS A 13 -14.554 6.883 -1.095 1.00 0.00 C ATOM 160 C CYS A 13 -14.738 5.564 -0.344 1.00 0.00 C ATOM 161 O CYS A 13 -14.277 4.527 -0.777 1.00 0.00 O ATOM 162 CB CYS A 13 -13.062 7.181 -1.260 1.00 0.00 C ATOM 163 SG CYS A 13 -12.503 6.522 -2.852 1.00 0.00 S ATOM 0 H CYS A 13 -14.605 8.428 0.372 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.017 6.803 -2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.885 8.256 -1.214 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.495 6.730 -0.446 1.00 0.00 H new ATOM 168 N CYS A 14 -15.408 5.588 0.776 1.00 0.00 N ATOM 169 CA CYS A 14 -15.610 4.324 1.535 1.00 0.00 C ATOM 170 C CYS A 14 -16.946 4.351 2.276 1.00 0.00 C ATOM 171 O CYS A 14 -17.240 5.257 3.031 1.00 0.00 O ATOM 172 CB CYS A 14 -14.467 4.133 2.535 1.00 0.00 C ATOM 173 SG CYS A 14 -14.647 5.303 3.903 1.00 0.00 S ATOM 0 H CYS A 14 -15.821 6.422 1.195 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.619 3.492 0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.471 3.111 2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.508 4.284 2.039 1.00 0.00 H new ATOM 178 N ASP A 15 -17.750 3.345 2.071 1.00 0.00 N ATOM 179 CA ASP A 15 -19.060 3.272 2.763 1.00 0.00 C ATOM 180 C ASP A 15 -18.821 3.255 4.272 1.00 0.00 C ATOM 181 O ASP A 15 -18.061 2.451 4.775 1.00 0.00 O ATOM 182 CB ASP A 15 -19.771 1.983 2.349 1.00 0.00 C ATOM 183 CG ASP A 15 -21.285 2.197 2.374 1.00 0.00 C ATOM 184 OD1 ASP A 15 -21.761 3.001 1.589 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.941 1.556 3.177 1.00 0.00 O ATOM 0 H ASP A 15 -17.550 2.564 1.446 1.00 0.00 H new ATOM 0 HA ASP A 15 -19.674 4.132 2.495 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.453 1.686 1.350 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -19.498 1.173 3.025 1.00 0.00 H new ATOM 190 N ALA A 16 -19.460 4.132 4.998 1.00 0.00 N ATOM 191 CA ALA A 16 -19.263 4.161 6.475 1.00 0.00 C ATOM 192 C ALA A 16 -19.930 2.936 7.102 1.00 0.00 C ATOM 193 O ALA A 16 -19.386 2.304 7.986 1.00 0.00 O ATOM 194 CB ALA A 16 -19.890 5.433 7.049 1.00 0.00 C ATOM 0 H ALA A 16 -20.109 4.829 4.632 1.00 0.00 H new ATOM 0 HA ALA A 16 -18.196 4.149 6.699 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -19.746 5.454 8.129 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -19.415 6.306 6.602 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -20.957 5.446 6.825 1.00 0.00 H new ATOM 200 N ALA A 17 -21.106 2.595 6.649 1.00 0.00 N ATOM 201 CA ALA A 17 -21.809 1.412 7.218 1.00 0.00 C ATOM 202 C ALA A 17 -20.885 0.193 7.163 1.00 0.00 C ATOM 203 O ALA A 17 -20.690 -0.494 8.145 1.00 0.00 O ATOM 204 CB ALA A 17 -23.075 1.133 6.404 1.00 0.00 C ATOM 0 H ALA A 17 -21.609 3.085 5.910 1.00 0.00 H new ATOM 0 HA ALA A 17 -22.080 1.613 8.254 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -23.591 0.267 6.819 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -23.733 2.001 6.445 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -22.804 0.931 5.368 1.00 0.00 H new ATOM 210 N THR A 18 -20.313 -0.080 6.021 1.00 0.00 N ATOM 211 CA THR A 18 -19.403 -1.256 5.908 1.00 0.00 C ATOM 212 C THR A 18 -17.960 -0.813 6.156 1.00 0.00 C ATOM 213 O THR A 18 -17.091 -1.620 6.419 1.00 0.00 O ATOM 214 CB THR A 18 -19.515 -1.859 4.505 1.00 0.00 C ATOM 215 OG1 THR A 18 -19.219 -0.864 3.536 1.00 0.00 O ATOM 216 CG2 THR A 18 -20.933 -2.384 4.283 1.00 0.00 C ATOM 0 H THR A 18 -20.436 0.459 5.164 1.00 0.00 H new ATOM 0 HA THR A 18 -19.687 -2.003 6.649 1.00 0.00 H new ATOM 0 HB THR A 18 -18.807 -2.682 4.408 1.00 0.00 H new ATOM 0 HG1 THR A 18 -19.289 -1.251 2.638 1.00 0.00 H new ATOM 0 HG21 THR A 18 -21.010 -2.813 3.284 1.00 0.00 H new ATOM 0 HG22 THR A 18 -21.158 -3.150 5.025 1.00 0.00 H new ATOM 0 HG23 THR A 18 -21.644 -1.564 4.382 1.00 0.00 H new ATOM 224 N CYS A 19 -17.695 0.463 6.077 1.00 0.00 N ATOM 225 CA CYS A 19 -16.305 0.947 6.312 1.00 0.00 C ATOM 226 C CYS A 19 -15.419 0.565 5.129 1.00 0.00 C ATOM 227 O CYS A 19 -14.209 0.614 5.212 1.00 0.00 O ATOM 228 CB CYS A 19 -15.739 0.276 7.558 1.00 0.00 C ATOM 229 SG CYS A 19 -14.551 1.363 8.350 1.00 0.00 S ATOM 0 H CYS A 19 -18.378 1.189 5.861 1.00 0.00 H new ATOM 0 HA CYS A 19 -16.325 2.030 6.435 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -16.545 0.037 8.251 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.261 -0.666 7.289 1.00 0.00 H new ATOM 234 N LYS A 20 -15.997 0.166 4.035 1.00 0.00 N ATOM 235 CA LYS A 20 -15.150 -0.238 2.879 1.00 0.00 C ATOM 236 C LYS A 20 -15.366 0.701 1.698 1.00 0.00 C ATOM 237 O LYS A 20 -16.080 1.674 1.789 1.00 0.00 O ATOM 238 CB LYS A 20 -15.491 -1.669 2.477 1.00 0.00 C ATOM 239 CG LYS A 20 -14.580 -2.637 3.233 1.00 0.00 C ATOM 240 CD LYS A 20 -13.537 -3.217 2.275 1.00 0.00 C ATOM 241 CE LYS A 20 -13.222 -4.659 2.678 1.00 0.00 C ATOM 242 NZ LYS A 20 -11.849 -5.014 2.221 1.00 0.00 N ATOM 0 H LYS A 20 -17.004 0.102 3.889 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.102 -0.181 3.173 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.536 -1.883 2.703 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.364 -1.797 1.402 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.085 -2.119 4.055 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.171 -3.440 3.672 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.911 -3.187 1.252 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.629 -2.614 2.300 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.297 -4.770 3.760 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.951 -5.339 2.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.635 -5.994 2.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.793 -4.923 1.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.160 -4.373 2.662 1.00 0.00 H new ATOM 256 N LEU A 21 -14.735 0.425 0.593 1.00 0.00 N ATOM 257 CA LEU A 21 -14.887 1.314 -0.588 1.00 0.00 C ATOM 258 C LEU A 21 -16.325 1.288 -1.088 1.00 0.00 C ATOM 259 O LEU A 21 -16.978 0.264 -1.105 1.00 0.00 O ATOM 260 CB LEU A 21 -13.959 0.857 -1.704 1.00 0.00 C ATOM 261 CG LEU A 21 -12.554 1.387 -1.429 1.00 0.00 C ATOM 262 CD1 LEU A 21 -11.516 0.353 -1.870 1.00 0.00 C ATOM 263 CD2 LEU A 21 -12.348 2.688 -2.201 1.00 0.00 C ATOM 0 H LEU A 21 -14.121 -0.378 0.457 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.629 2.331 -0.292 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -13.946 -0.231 -1.761 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.318 1.223 -2.666 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.437 1.574 -0.362 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.515 0.735 -1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.667 -0.573 -1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -11.626 0.159 -2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.346 3.071 -2.008 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.465 2.500 -3.268 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.085 3.423 -1.879 1.00 0.00 H new ATOM 275 N ARG A 22 -16.817 2.419 -1.493 1.00 0.00 N ATOM 276 CA ARG A 22 -18.214 2.493 -1.999 1.00 0.00 C ATOM 277 C ARG A 22 -18.230 2.431 -3.532 1.00 0.00 C ATOM 278 O ARG A 22 -18.918 1.607 -4.101 1.00 0.00 O ATOM 279 CB ARG A 22 -18.856 3.802 -1.532 1.00 0.00 C ATOM 280 CG ARG A 22 -20.161 3.496 -0.795 1.00 0.00 C ATOM 281 CD ARG A 22 -21.269 3.224 -1.813 1.00 0.00 C ATOM 282 NE ARG A 22 -22.320 2.376 -1.185 1.00 0.00 N ATOM 283 CZ ARG A 22 -23.003 1.536 -1.913 1.00 0.00 C ATOM 284 NH1 ARG A 22 -22.401 0.825 -2.828 1.00 0.00 N ATOM 285 NH2 ARG A 22 -24.286 1.407 -1.727 1.00 0.00 N ATOM 0 H ARG A 22 -16.309 3.304 -1.496 1.00 0.00 H new ATOM 0 HA ARG A 22 -18.778 1.646 -1.607 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.173 4.340 -0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -19.052 4.449 -2.387 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -20.030 2.631 -0.145 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.437 4.336 -0.157 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -21.701 4.164 -2.156 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -20.858 2.723 -2.690 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.506 2.452 -0.185 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -21.397 0.926 -2.974 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -22.935 0.168 -3.397 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -24.756 1.963 -1.012 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -24.820 0.750 -2.296 1.00 0.00 H new ATOM 299 N PRO A 23 -17.487 3.311 -4.162 1.00 0.00 N ATOM 300 CA PRO A 23 -17.424 3.372 -5.630 1.00 0.00 C ATOM 301 C PRO A 23 -16.453 2.325 -6.178 1.00 0.00 C ATOM 302 O PRO A 23 -16.054 1.408 -5.489 1.00 0.00 O ATOM 303 CB PRO A 23 -16.907 4.786 -5.908 1.00 0.00 C ATOM 304 CG PRO A 23 -16.169 5.240 -4.626 1.00 0.00 C ATOM 305 CD PRO A 23 -16.647 4.321 -3.486 1.00 0.00 C ATOM 0 HA PRO A 23 -18.384 3.168 -6.103 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -16.235 4.792 -6.766 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -17.730 5.461 -6.143 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -15.089 5.166 -4.755 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -16.392 6.283 -4.401 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -15.807 3.858 -2.969 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -17.215 4.876 -2.739 1.00 0.00 H new ATOM 313 N GLY A 24 -16.067 2.465 -7.417 1.00 0.00 N ATOM 314 CA GLY A 24 -15.116 1.490 -8.020 1.00 0.00 C ATOM 315 C GLY A 24 -13.689 1.852 -7.604 1.00 0.00 C ATOM 316 O GLY A 24 -12.728 1.290 -8.091 1.00 0.00 O ATOM 0 H GLY A 24 -16.370 3.215 -8.039 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.357 0.479 -7.692 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.205 1.502 -9.106 1.00 0.00 H new ATOM 320 N ALA A 25 -13.544 2.787 -6.704 1.00 0.00 N ATOM 321 CA ALA A 25 -12.184 3.187 -6.252 1.00 0.00 C ATOM 322 C ALA A 25 -11.542 2.037 -5.493 1.00 0.00 C ATOM 323 O ALA A 25 -12.115 1.460 -4.592 1.00 0.00 O ATOM 324 CB ALA A 25 -12.293 4.412 -5.345 1.00 0.00 C ATOM 0 H ALA A 25 -14.312 3.292 -6.262 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.567 3.432 -7.117 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -11.298 4.708 -5.012 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.750 5.234 -5.896 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.908 4.170 -4.479 1.00 0.00 H new ATOM 330 N GLN A 26 -10.353 1.701 -5.882 1.00 0.00 N ATOM 331 CA GLN A 26 -9.626 0.587 -5.238 1.00 0.00 C ATOM 332 C GLN A 26 -9.217 0.985 -3.806 1.00 0.00 C ATOM 333 O GLN A 26 -8.937 0.143 -2.976 1.00 0.00 O ATOM 334 CB GLN A 26 -8.425 0.265 -6.142 1.00 0.00 C ATOM 335 CG GLN A 26 -7.087 0.412 -5.428 1.00 0.00 C ATOM 336 CD GLN A 26 -6.864 1.857 -4.986 1.00 0.00 C ATOM 337 OE1 GLN A 26 -5.957 2.137 -4.231 1.00 0.00 O ATOM 338 NE2 GLN A 26 -7.638 2.791 -5.445 1.00 0.00 N ATOM 0 H GLN A 26 -9.844 2.162 -6.636 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.243 -0.305 -5.133 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -8.521 -0.754 -6.516 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -8.442 0.925 -7.009 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.058 -0.247 -4.560 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.280 0.101 -6.091 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.401 2.555 -6.080 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.484 3.761 -5.171 1.00 0.00 H new ATOM 347 N CYS A 27 -9.211 2.258 -3.510 1.00 0.00 N ATOM 348 CA CYS A 27 -8.856 2.715 -2.130 1.00 0.00 C ATOM 349 C CYS A 27 -9.559 4.035 -1.843 1.00 0.00 C ATOM 350 O CYS A 27 -9.861 4.798 -2.739 1.00 0.00 O ATOM 351 CB CYS A 27 -7.345 2.908 -1.994 1.00 0.00 C ATOM 352 SG CYS A 27 -6.832 4.368 -2.927 1.00 0.00 S ATOM 0 H CYS A 27 -9.437 3.005 -4.166 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.176 1.955 -1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.076 3.022 -0.944 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.821 2.026 -2.363 1.00 0.00 H new ATOM 357 N GLY A 28 -9.810 4.319 -0.601 1.00 0.00 N ATOM 358 CA GLY A 28 -10.476 5.599 -0.258 1.00 0.00 C ATOM 359 C GLY A 28 -9.510 6.448 0.557 1.00 0.00 C ATOM 360 O GLY A 28 -9.482 7.657 0.452 1.00 0.00 O ATOM 0 H GLY A 28 -9.583 3.720 0.192 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.770 6.127 -1.165 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.386 5.411 0.311 1.00 0.00 H new ATOM 364 N GLU A 29 -8.713 5.815 1.367 1.00 0.00 N ATOM 365 CA GLU A 29 -7.741 6.573 2.192 1.00 0.00 C ATOM 366 C GLU A 29 -6.499 5.707 2.431 1.00 0.00 C ATOM 367 O GLU A 29 -6.587 4.501 2.532 1.00 0.00 O ATOM 368 CB GLU A 29 -8.397 6.931 3.522 1.00 0.00 C ATOM 369 CG GLU A 29 -7.512 7.915 4.283 1.00 0.00 C ATOM 370 CD GLU A 29 -6.426 7.147 5.038 1.00 0.00 C ATOM 371 OE1 GLU A 29 -6.773 6.229 5.764 1.00 0.00 O ATOM 372 OE2 GLU A 29 -5.266 7.488 4.877 1.00 0.00 O ATOM 0 H GLU A 29 -8.694 4.803 1.493 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.442 7.487 1.680 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -9.379 7.370 3.348 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.551 6.031 4.117 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.057 8.622 3.590 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -8.114 8.496 4.982 1.00 0.00 H new ATOM 379 N GLY A 30 -5.343 6.308 2.521 1.00 0.00 N ATOM 380 CA GLY A 30 -4.107 5.505 2.752 1.00 0.00 C ATOM 381 C GLY A 30 -2.880 6.324 2.347 1.00 0.00 C ATOM 382 O GLY A 30 -2.980 7.290 1.618 1.00 0.00 O ATOM 0 H GLY A 30 -5.201 7.315 2.445 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.037 5.221 3.802 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.148 4.582 2.174 1.00 0.00 H new ATOM 386 N LEU A 31 -1.719 5.943 2.811 1.00 0.00 N ATOM 387 CA LEU A 31 -0.489 6.701 2.447 1.00 0.00 C ATOM 388 C LEU A 31 -0.268 6.608 0.940 1.00 0.00 C ATOM 389 O LEU A 31 0.393 7.438 0.346 1.00 0.00 O ATOM 390 CB LEU A 31 0.721 6.104 3.168 1.00 0.00 C ATOM 391 CG LEU A 31 1.069 6.970 4.377 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.096 6.244 5.247 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.653 8.299 3.895 1.00 0.00 C ATOM 0 H LEU A 31 -1.571 5.142 3.425 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.609 7.743 2.742 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.502 5.085 3.488 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.572 6.049 2.489 1.00 0.00 H new ATOM 0 HG LEU A 31 0.169 7.158 4.963 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.344 6.862 6.110 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.679 5.296 5.588 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.998 6.055 4.665 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.903 8.920 4.755 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.553 8.110 3.310 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.920 8.815 3.275 1.00 0.00 H new ATOM 405 N CYS A 32 -0.810 5.602 0.314 1.00 0.00 N ATOM 406 CA CYS A 32 -0.623 5.459 -1.153 1.00 0.00 C ATOM 407 C CYS A 32 -1.971 5.582 -1.861 1.00 0.00 C ATOM 408 O CYS A 32 -2.073 5.387 -3.057 1.00 0.00 O ATOM 409 CB CYS A 32 0.002 4.098 -1.456 1.00 0.00 C ATOM 410 SG CYS A 32 1.738 4.335 -1.906 1.00 0.00 S ATOM 0 H CYS A 32 -1.373 4.875 0.755 1.00 0.00 H new ATOM 0 HA CYS A 32 0.039 6.247 -1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.076 3.446 -0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.535 3.610 -2.270 1.00 0.00 H new ATOM 415 N CYS A 33 -3.008 5.916 -1.142 1.00 0.00 N ATOM 416 CA CYS A 33 -4.339 6.061 -1.796 1.00 0.00 C ATOM 417 C CYS A 33 -4.421 7.448 -2.441 1.00 0.00 C ATOM 418 O CYS A 33 -4.760 8.424 -1.802 1.00 0.00 O ATOM 419 CB CYS A 33 -5.455 5.895 -0.758 1.00 0.00 C ATOM 420 SG CYS A 33 -7.045 5.875 -1.609 1.00 0.00 S ATOM 0 H CYS A 33 -2.992 6.093 -0.138 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.462 5.292 -2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.315 4.970 -0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.424 6.712 -0.037 1.00 0.00 H new ATOM 425 N GLU A 34 -4.093 7.540 -3.702 1.00 0.00 N ATOM 426 CA GLU A 34 -4.128 8.859 -4.395 1.00 0.00 C ATOM 427 C GLU A 34 -5.305 8.906 -5.371 1.00 0.00 C ATOM 428 O GLU A 34 -5.428 8.080 -6.253 1.00 0.00 O ATOM 429 CB GLU A 34 -2.818 9.051 -5.166 1.00 0.00 C ATOM 430 CG GLU A 34 -2.491 7.776 -5.945 1.00 0.00 C ATOM 431 CD GLU A 34 -2.092 8.141 -7.376 1.00 0.00 C ATOM 432 OE1 GLU A 34 -1.790 9.300 -7.609 1.00 0.00 O ATOM 433 OE2 GLU A 34 -2.094 7.256 -8.216 1.00 0.00 O ATOM 0 H GLU A 34 -3.801 6.755 -4.284 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.247 9.653 -3.658 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -2.907 9.895 -5.850 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.008 9.285 -4.475 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.680 7.236 -5.456 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.355 7.112 -5.955 1.00 0.00 H new ATOM 440 N GLN A 35 -6.173 9.870 -5.220 1.00 0.00 N ATOM 441 CA GLN A 35 -7.341 9.975 -6.138 1.00 0.00 C ATOM 442 C GLN A 35 -8.183 8.704 -6.028 1.00 0.00 C ATOM 443 O GLN A 35 -8.821 8.282 -6.973 1.00 0.00 O ATOM 444 CB GLN A 35 -6.851 10.149 -7.577 1.00 0.00 C ATOM 445 CG GLN A 35 -7.215 11.550 -8.073 1.00 0.00 C ATOM 446 CD GLN A 35 -6.321 11.929 -9.253 1.00 0.00 C ATOM 447 OE1 GLN A 35 -5.324 11.282 -9.509 1.00 0.00 O ATOM 448 NE2 GLN A 35 -6.635 12.960 -9.989 1.00 0.00 N ATOM 0 H GLN A 35 -6.123 10.590 -4.499 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.947 10.838 -5.862 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -5.772 10.003 -7.625 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.304 9.395 -8.221 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.262 11.579 -8.374 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -7.095 12.274 -7.267 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -7.471 13.504 -9.775 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.044 13.222 -10.778 1.00 0.00 H new ATOM 457 N CYS A 36 -8.184 8.088 -4.879 1.00 0.00 N ATOM 458 CA CYS A 36 -8.975 6.840 -4.694 1.00 0.00 C ATOM 459 C CYS A 36 -8.453 5.758 -5.643 1.00 0.00 C ATOM 460 O CYS A 36 -9.147 4.816 -5.974 1.00 0.00 O ATOM 461 CB CYS A 36 -10.450 7.110 -4.982 1.00 0.00 C ATOM 462 SG CYS A 36 -11.213 7.911 -3.549 1.00 0.00 S ATOM 0 H CYS A 36 -7.668 8.397 -4.055 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.871 6.500 -3.664 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.548 7.746 -5.862 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.964 6.175 -5.205 1.00 0.00 H new ATOM 467 N LYS A 37 -7.224 5.877 -6.063 1.00 0.00 N ATOM 468 CA LYS A 37 -6.623 4.857 -6.969 1.00 0.00 C ATOM 469 C LYS A 37 -5.362 4.316 -6.298 1.00 0.00 C ATOM 470 O LYS A 37 -4.756 4.987 -5.485 1.00 0.00 O ATOM 471 CB LYS A 37 -6.261 5.505 -8.308 1.00 0.00 C ATOM 472 CG LYS A 37 -7.222 5.009 -9.392 1.00 0.00 C ATOM 473 CD LYS A 37 -6.437 4.686 -10.665 1.00 0.00 C ATOM 474 CE LYS A 37 -7.267 3.759 -11.555 1.00 0.00 C ATOM 475 NZ LYS A 37 -6.809 3.885 -12.968 1.00 0.00 N ATOM 0 H LYS A 37 -6.603 6.647 -5.814 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.330 4.048 -7.154 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.318 6.590 -8.226 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.234 5.259 -8.577 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.752 4.122 -9.044 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.975 5.769 -9.600 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.199 5.605 -11.201 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.490 4.211 -10.410 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.165 2.727 -11.219 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.324 4.015 -11.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -7.373 3.255 -13.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.928 4.868 -13.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.805 3.620 -13.033 1.00 0.00 H new ATOM 489 N PHE A 38 -4.953 3.117 -6.610 1.00 0.00 N ATOM 490 CA PHE A 38 -3.729 2.585 -5.952 1.00 0.00 C ATOM 491 C PHE A 38 -2.525 3.385 -6.429 1.00 0.00 C ATOM 492 O PHE A 38 -2.365 3.641 -7.607 1.00 0.00 O ATOM 493 CB PHE A 38 -3.502 1.112 -6.321 1.00 0.00 C ATOM 494 CG PHE A 38 -3.995 0.191 -5.218 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.947 0.591 -3.873 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.503 -1.072 -5.549 1.00 0.00 C ATOM 497 CE1 PHE A 38 -4.410 -0.268 -2.870 1.00 0.00 C ATOM 498 CE2 PHE A 38 -4.966 -1.929 -4.544 1.00 0.00 C ATOM 499 CZ PHE A 38 -4.921 -1.527 -3.206 1.00 0.00 C ATOM 0 H PHE A 38 -5.404 2.493 -7.279 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.855 2.668 -4.872 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -4.022 0.882 -7.251 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.441 0.937 -6.498 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.553 1.562 -3.612 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.537 -1.385 -6.582 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.373 0.041 -1.836 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.358 -2.901 -4.802 1.00 0.00 H new ATOM 0 HZ PHE A 38 -5.281 -2.188 -2.431 1.00 0.00 H new ATOM 509 N SER A 39 -1.663 3.761 -5.534 1.00 0.00 N ATOM 510 CA SER A 39 -0.460 4.519 -5.962 1.00 0.00 C ATOM 511 C SER A 39 0.414 3.559 -6.765 1.00 0.00 C ATOM 512 O SER A 39 0.195 2.364 -6.758 1.00 0.00 O ATOM 513 CB SER A 39 0.309 5.019 -4.736 1.00 0.00 C ATOM 514 OG SER A 39 -0.271 6.233 -4.280 1.00 0.00 O ATOM 0 H SER A 39 -1.736 3.579 -4.533 1.00 0.00 H new ATOM 0 HA SER A 39 -0.742 5.385 -6.561 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.281 4.270 -3.945 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.357 5.176 -4.989 1.00 0.00 H new ATOM 0 HG SER A 39 -1.216 6.085 -4.069 1.00 0.00 H new ATOM 520 N ARG A 40 1.385 4.051 -7.471 1.00 0.00 N ATOM 521 CA ARG A 40 2.233 3.133 -8.278 1.00 0.00 C ATOM 522 C ARG A 40 2.941 2.137 -7.357 1.00 0.00 C ATOM 523 O ARG A 40 3.139 2.389 -6.184 1.00 0.00 O ATOM 524 CB ARG A 40 3.271 3.943 -9.055 1.00 0.00 C ATOM 525 CG ARG A 40 2.626 4.520 -10.317 1.00 0.00 C ATOM 526 CD ARG A 40 3.122 3.750 -11.543 1.00 0.00 C ATOM 527 NE ARG A 40 2.093 3.811 -12.618 1.00 0.00 N ATOM 528 CZ ARG A 40 1.133 2.928 -12.651 1.00 0.00 C ATOM 529 NH1 ARG A 40 1.389 1.701 -13.011 1.00 0.00 N ATOM 530 NH2 ARG A 40 -0.083 3.273 -12.323 1.00 0.00 N ATOM 0 H ARG A 40 1.630 5.040 -7.527 1.00 0.00 H new ATOM 0 HA ARG A 40 1.603 2.586 -8.979 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.661 4.748 -8.432 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.117 3.309 -9.323 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.540 4.452 -10.247 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.874 5.577 -10.414 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.060 4.176 -11.898 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.324 2.712 -11.277 1.00 0.00 H new ATOM 0 HE ARG A 40 2.139 4.542 -13.328 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.339 1.432 -13.267 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.639 1.010 -13.037 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.282 4.233 -12.041 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.833 2.583 -12.349 1.00 0.00 H new ATOM 544 N ALA A 41 3.321 1.003 -7.882 1.00 0.00 N ATOM 545 CA ALA A 41 4.014 -0.018 -7.047 1.00 0.00 C ATOM 546 C ALA A 41 5.417 0.479 -6.703 1.00 0.00 C ATOM 547 O ALA A 41 6.043 1.186 -7.468 1.00 0.00 O ATOM 548 CB ALA A 41 4.110 -1.333 -7.825 1.00 0.00 C ATOM 0 H ALA A 41 3.180 0.740 -8.857 1.00 0.00 H new ATOM 0 HA ALA A 41 3.452 -0.183 -6.128 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.617 -2.081 -7.215 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.108 -1.684 -8.071 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.674 -1.172 -8.744 1.00 0.00 H new ATOM 554 N GLY A 42 5.918 0.121 -5.552 1.00 0.00 N ATOM 555 CA GLY A 42 7.275 0.584 -5.159 1.00 0.00 C ATOM 556 C GLY A 42 7.221 2.082 -4.863 1.00 0.00 C ATOM 557 O GLY A 42 8.144 2.817 -5.153 1.00 0.00 O ATOM 0 H GLY A 42 5.445 -0.471 -4.869 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.620 0.038 -4.280 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.988 0.383 -5.959 1.00 0.00 H new ATOM 561 N LYS A 43 6.144 2.541 -4.283 1.00 0.00 N ATOM 562 CA LYS A 43 6.032 3.996 -3.966 1.00 0.00 C ATOM 563 C LYS A 43 6.605 4.240 -2.571 1.00 0.00 C ATOM 564 O LYS A 43 6.265 3.561 -1.624 1.00 0.00 O ATOM 565 CB LYS A 43 4.556 4.428 -4.015 1.00 0.00 C ATOM 566 CG LYS A 43 4.332 5.660 -3.124 1.00 0.00 C ATOM 567 CD LYS A 43 5.103 6.852 -3.694 1.00 0.00 C ATOM 568 CE LYS A 43 4.808 6.982 -5.190 1.00 0.00 C ATOM 569 NZ LYS A 43 4.718 8.425 -5.553 1.00 0.00 N ATOM 0 H LYS A 43 5.339 1.974 -4.016 1.00 0.00 H new ATOM 0 HA LYS A 43 6.589 4.580 -4.698 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.271 4.656 -5.042 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.919 3.609 -3.682 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.269 5.894 -3.070 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.665 5.451 -2.107 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.816 7.766 -3.175 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.173 6.717 -3.534 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.594 6.498 -5.770 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.874 6.475 -5.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 4.518 8.515 -6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.954 8.873 -5.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.620 8.895 -5.335 1.00 0.00 H new ATOM 583 N ILE A 44 7.468 5.205 -2.438 1.00 0.00 N ATOM 584 CA ILE A 44 8.061 5.488 -1.105 1.00 0.00 C ATOM 585 C ILE A 44 6.972 5.993 -0.149 1.00 0.00 C ATOM 586 O ILE A 44 6.660 7.167 -0.098 1.00 0.00 O ATOM 587 CB ILE A 44 9.199 6.519 -1.268 1.00 0.00 C ATOM 588 CG1 ILE A 44 10.537 5.784 -1.197 1.00 0.00 C ATOM 589 CG2 ILE A 44 9.163 7.581 -0.161 1.00 0.00 C ATOM 590 CD1 ILE A 44 10.615 5.015 0.124 1.00 0.00 C ATOM 0 H ILE A 44 7.788 5.810 -3.194 1.00 0.00 H new ATOM 0 HA ILE A 44 8.481 4.578 -0.677 1.00 0.00 H new ATOM 0 HB ILE A 44 9.073 7.020 -2.227 1.00 0.00 H new ATOM 0 HG12 ILE A 44 10.634 5.098 -2.038 1.00 0.00 H new ATOM 0 HG13 ILE A 44 11.361 6.494 -1.268 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.979 8.289 -0.309 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.211 8.111 -0.196 1.00 0.00 H new ATOM 0 HG23 ILE A 44 9.273 7.098 0.810 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.567 4.488 0.182 1.00 0.00 H new ATOM 0 HD12 ILE A 44 10.535 5.714 0.957 1.00 0.00 H new ATOM 0 HD13 ILE A 44 9.798 4.295 0.175 1.00 0.00 H new ATOM 602 N CYS A 45 6.411 5.107 0.625 1.00 0.00 N ATOM 603 CA CYS A 45 5.369 5.521 1.606 1.00 0.00 C ATOM 604 C CYS A 45 6.077 5.908 2.894 1.00 0.00 C ATOM 605 O CYS A 45 5.597 6.704 3.678 1.00 0.00 O ATOM 606 CB CYS A 45 4.424 4.359 1.894 1.00 0.00 C ATOM 607 SG CYS A 45 5.385 2.864 2.240 1.00 0.00 S ATOM 0 H CYS A 45 6.630 4.111 0.621 1.00 0.00 H new ATOM 0 HA CYS A 45 4.790 6.353 1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.786 4.598 2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.767 4.192 1.041 1.00 0.00 H new ATOM 612 N ARG A 46 7.225 5.339 3.108 1.00 0.00 N ATOM 613 CA ARG A 46 8.003 5.649 4.341 1.00 0.00 C ATOM 614 C ARG A 46 9.497 5.633 4.015 1.00 0.00 C ATOM 615 O ARG A 46 9.891 5.684 2.867 1.00 0.00 O ATOM 616 CB ARG A 46 7.702 4.600 5.414 1.00 0.00 C ATOM 617 CG ARG A 46 7.835 5.234 6.800 1.00 0.00 C ATOM 618 CD ARG A 46 6.673 4.777 7.685 1.00 0.00 C ATOM 619 NE ARG A 46 6.098 5.954 8.396 1.00 0.00 N ATOM 620 CZ ARG A 46 4.833 5.970 8.713 1.00 0.00 C ATOM 621 NH1 ARG A 46 4.402 5.248 9.710 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.000 6.710 8.035 1.00 0.00 N ATOM 0 H ARG A 46 7.664 4.667 2.479 1.00 0.00 H new ATOM 0 HA ARG A 46 7.721 6.635 4.711 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.695 4.204 5.279 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.390 3.760 5.319 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.785 4.948 7.252 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.836 6.321 6.716 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.907 4.295 7.078 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.020 4.037 8.406 1.00 0.00 H new ATOM 0 HE ARG A 46 6.694 6.747 8.635 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.054 4.671 10.241 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.413 5.260 9.958 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.338 7.276 7.257 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.011 6.722 8.283 1.00 0.00 H new ATOM 636 N ILE A 47 10.333 5.568 5.015 1.00 0.00 N ATOM 637 CA ILE A 47 11.799 5.555 4.753 1.00 0.00 C ATOM 638 C ILE A 47 12.531 4.948 5.952 1.00 0.00 C ATOM 639 O ILE A 47 12.204 5.215 7.092 1.00 0.00 O ATOM 640 CB ILE A 47 12.284 6.987 4.535 1.00 0.00 C ATOM 641 CG1 ILE A 47 13.772 6.973 4.182 1.00 0.00 C ATOM 642 CG2 ILE A 47 12.075 7.799 5.814 1.00 0.00 C ATOM 643 CD1 ILE A 47 14.285 8.411 4.101 1.00 0.00 C ATOM 0 H ILE A 47 10.065 5.524 5.998 1.00 0.00 H new ATOM 0 HA ILE A 47 12.004 4.957 3.865 1.00 0.00 H new ATOM 0 HB ILE A 47 11.719 7.440 3.720 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.331 6.417 4.935 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.927 6.465 3.230 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.421 8.821 5.657 1.00 0.00 H new ATOM 0 HG22 ILE A 47 11.015 7.810 6.069 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.639 7.346 6.629 1.00 0.00 H new ATOM 0 HD11 ILE A 47 15.346 8.405 3.850 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.733 8.952 3.332 1.00 0.00 H new ATOM 0 HD13 ILE A 47 14.143 8.903 5.063 1.00 0.00 H new ATOM 655 N ALA A 48 13.520 4.135 5.702 1.00 0.00 N ATOM 656 CA ALA A 48 14.276 3.512 6.825 1.00 0.00 C ATOM 657 C ALA A 48 15.675 4.129 6.902 1.00 0.00 C ATOM 658 O ALA A 48 16.375 4.231 5.915 1.00 0.00 O ATOM 659 CB ALA A 48 14.396 2.006 6.584 1.00 0.00 C ATOM 0 H ALA A 48 13.838 3.875 4.768 1.00 0.00 H new ATOM 0 HA ALA A 48 13.748 3.690 7.762 1.00 0.00 H new ATOM 0 HB1 ALA A 48 14.949 1.549 7.405 1.00 0.00 H new ATOM 0 HB2 ALA A 48 13.400 1.566 6.528 1.00 0.00 H new ATOM 0 HB3 ALA A 48 14.924 1.828 5.647 1.00 0.00 H new ATOM 665 N ARG A 49 16.087 4.541 8.070 1.00 0.00 N ATOM 666 CA ARG A 49 17.438 5.150 8.212 1.00 0.00 C ATOM 667 C ARG A 49 18.437 4.073 8.643 1.00 0.00 C ATOM 668 O ARG A 49 18.068 3.056 9.196 1.00 0.00 O ATOM 669 CB ARG A 49 17.387 6.258 9.268 1.00 0.00 C ATOM 670 CG ARG A 49 16.509 7.406 8.759 1.00 0.00 C ATOM 671 CD ARG A 49 15.572 7.869 9.878 1.00 0.00 C ATOM 672 NE ARG A 49 15.447 9.355 9.837 1.00 0.00 N ATOM 673 CZ ARG A 49 14.361 9.931 10.275 1.00 0.00 C ATOM 674 NH1 ARG A 49 13.267 9.885 9.565 1.00 0.00 N ATOM 675 NH2 ARG A 49 14.368 10.554 11.421 1.00 0.00 N ATOM 0 H ARG A 49 15.545 4.482 8.932 1.00 0.00 H new ATOM 0 HA ARG A 49 17.752 5.574 7.258 1.00 0.00 H new ATOM 0 HB2 ARG A 49 16.987 5.866 10.203 1.00 0.00 H new ATOM 0 HB3 ARG A 49 18.393 6.621 9.479 1.00 0.00 H new ATOM 0 HG2 ARG A 49 17.133 8.235 8.427 1.00 0.00 H new ATOM 0 HG3 ARG A 49 15.928 7.079 7.896 1.00 0.00 H new ATOM 0 HD2 ARG A 49 14.592 7.407 9.761 1.00 0.00 H new ATOM 0 HD3 ARG A 49 15.960 7.552 10.846 1.00 0.00 H new ATOM 0 HE ARG A 49 16.210 9.921 9.467 1.00 0.00 H new ATOM 0 HH11 ARG A 49 13.261 9.399 8.668 1.00 0.00 H new ATOM 0 HH12 ARG A 49 12.418 10.335 9.907 1.00 0.00 H new ATOM 0 HH21 ARG A 49 15.223 10.591 11.976 1.00 0.00 H new ATOM 0 HH22 ARG A 49 13.518 11.004 11.762 1.00 0.00 H new ATOM 689 N GLY A 50 19.702 4.285 8.392 1.00 0.00 N ATOM 690 CA GLY A 50 20.719 3.270 8.786 1.00 0.00 C ATOM 691 C GLY A 50 20.922 2.281 7.636 1.00 0.00 C ATOM 692 O GLY A 50 20.670 2.591 6.488 1.00 0.00 O ATOM 0 H GLY A 50 20.073 5.116 7.932 1.00 0.00 H new ATOM 0 HA2 GLY A 50 21.662 3.759 9.030 1.00 0.00 H new ATOM 0 HA3 GLY A 50 20.393 2.741 9.682 1.00 0.00 H new ATOM 696 N ASP A 51 21.375 1.094 7.932 1.00 0.00 N ATOM 697 CA ASP A 51 21.594 0.089 6.853 1.00 0.00 C ATOM 698 C ASP A 51 20.288 -0.659 6.581 1.00 0.00 C ATOM 699 O ASP A 51 20.233 -1.871 6.640 1.00 0.00 O ATOM 700 CB ASP A 51 22.672 -0.905 7.290 1.00 0.00 C ATOM 701 CG ASP A 51 23.586 -1.221 6.104 1.00 0.00 C ATOM 702 OD1 ASP A 51 24.194 -0.298 5.588 1.00 0.00 O ATOM 703 OD2 ASP A 51 23.661 -2.381 5.732 1.00 0.00 O ATOM 0 H ASP A 51 21.603 0.776 8.874 1.00 0.00 H new ATOM 0 HA ASP A 51 21.918 0.597 5.944 1.00 0.00 H new ATOM 0 HB2 ASP A 51 23.255 -0.488 8.111 1.00 0.00 H new ATOM 0 HB3 ASP A 51 22.209 -1.820 7.660 1.00 0.00 H new ATOM 708 N MET A 52 19.236 0.053 6.280 1.00 0.00 N ATOM 709 CA MET A 52 17.935 -0.618 6.003 1.00 0.00 C ATOM 710 C MET A 52 17.369 -0.102 4.677 1.00 0.00 C ATOM 711 O MET A 52 17.743 0.959 4.217 1.00 0.00 O ATOM 712 CB MET A 52 16.951 -0.310 7.135 1.00 0.00 C ATOM 713 CG MET A 52 17.589 -0.672 8.478 1.00 0.00 C ATOM 714 SD MET A 52 16.297 -1.167 9.645 1.00 0.00 S ATOM 715 CE MET A 52 16.353 -2.943 9.309 1.00 0.00 C ATOM 0 H MET A 52 19.222 1.071 6.214 1.00 0.00 H new ATOM 0 HA MET A 52 18.087 -1.695 5.938 1.00 0.00 H new ATOM 0 HB2 MET A 52 16.683 0.746 7.121 1.00 0.00 H new ATOM 0 HB3 MET A 52 16.029 -0.875 6.994 1.00 0.00 H new ATOM 0 HG2 MET A 52 18.305 -1.483 8.346 1.00 0.00 H new ATOM 0 HG3 MET A 52 18.142 0.181 8.872 1.00 0.00 H new ATOM 0 HE1 MET A 52 15.621 -3.455 9.934 1.00 0.00 H new ATOM 0 HE2 MET A 52 16.122 -3.122 8.259 1.00 0.00 H new ATOM 0 HE3 MET A 52 17.350 -3.324 9.532 1.00 0.00 H new ATOM 725 N PRO A 53 16.480 -0.871 4.101 1.00 0.00 N ATOM 726 CA PRO A 53 15.837 -0.523 2.821 1.00 0.00 C ATOM 727 C PRO A 53 14.738 0.521 3.039 1.00 0.00 C ATOM 728 O PRO A 53 14.494 0.956 4.147 1.00 0.00 O ATOM 729 CB PRO A 53 15.242 -1.852 2.347 1.00 0.00 C ATOM 730 CG PRO A 53 15.079 -2.732 3.610 1.00 0.00 C ATOM 731 CD PRO A 53 16.035 -2.158 4.672 1.00 0.00 C ATOM 0 HA PRO A 53 16.527 -0.088 2.098 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.281 -1.695 1.857 1.00 0.00 H new ATOM 0 HB3 PRO A 53 15.896 -2.333 1.620 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.049 -2.713 3.965 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.322 -3.772 3.392 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.530 -2.016 5.628 1.00 0.00 H new ATOM 0 HD3 PRO A 53 16.877 -2.826 4.852 1.00 0.00 H new ATOM 739 N ASP A 54 14.074 0.925 1.991 1.00 0.00 N ATOM 740 CA ASP A 54 12.994 1.940 2.138 1.00 0.00 C ATOM 741 C ASP A 54 11.630 1.265 1.974 1.00 0.00 C ATOM 742 O ASP A 54 11.412 0.501 1.055 1.00 0.00 O ATOM 743 CB ASP A 54 13.158 3.021 1.066 1.00 0.00 C ATOM 744 CG ASP A 54 14.561 3.621 1.159 1.00 0.00 C ATOM 745 OD1 ASP A 54 15.283 3.253 2.070 1.00 0.00 O ATOM 746 OD2 ASP A 54 14.891 4.440 0.315 1.00 0.00 O ATOM 0 H ASP A 54 14.233 0.596 1.039 1.00 0.00 H new ATOM 0 HA ASP A 54 13.058 2.395 3.127 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.998 2.594 0.076 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.408 3.800 1.202 1.00 0.00 H new ATOM 751 N ASP A 55 10.711 1.543 2.858 1.00 0.00 N ATOM 752 CA ASP A 55 9.362 0.919 2.753 1.00 0.00 C ATOM 753 C ASP A 55 8.618 1.519 1.560 1.00 0.00 C ATOM 754 O ASP A 55 8.196 2.659 1.590 1.00 0.00 O ATOM 755 CB ASP A 55 8.574 1.196 4.035 1.00 0.00 C ATOM 756 CG ASP A 55 9.481 0.978 5.248 1.00 0.00 C ATOM 757 OD1 ASP A 55 9.671 -0.167 5.622 1.00 0.00 O ATOM 758 OD2 ASP A 55 9.969 1.961 5.781 1.00 0.00 O ATOM 0 H ASP A 55 10.836 2.175 3.648 1.00 0.00 H new ATOM 0 HA ASP A 55 9.466 -0.157 2.614 1.00 0.00 H new ATOM 0 HB2 ASP A 55 8.196 2.219 4.029 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.708 0.537 4.092 1.00 0.00 H new ATOM 763 N ARG A 56 8.451 0.766 0.507 1.00 0.00 N ATOM 764 CA ARG A 56 7.734 1.304 -0.681 1.00 0.00 C ATOM 765 C ARG A 56 6.389 0.592 -0.830 1.00 0.00 C ATOM 766 O ARG A 56 6.260 -0.579 -0.529 1.00 0.00 O ATOM 767 CB ARG A 56 8.575 1.066 -1.938 1.00 0.00 C ATOM 768 CG ARG A 56 10.049 1.335 -1.629 1.00 0.00 C ATOM 769 CD ARG A 56 10.793 1.637 -2.931 1.00 0.00 C ATOM 770 NE ARG A 56 11.876 0.633 -3.129 1.00 0.00 N ATOM 771 CZ ARG A 56 11.888 -0.107 -4.203 1.00 0.00 C ATOM 772 NH1 ARG A 56 10.838 -0.812 -4.523 1.00 0.00 N ATOM 773 NH2 ARG A 56 12.953 -0.145 -4.958 1.00 0.00 N ATOM 0 H ARG A 56 8.779 -0.196 0.419 1.00 0.00 H new ATOM 0 HA ARG A 56 7.569 2.373 -0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.447 0.040 -2.284 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.237 1.719 -2.743 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.140 2.176 -0.941 1.00 0.00 H new ATOM 0 HG3 ARG A 56 10.493 0.470 -1.136 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.100 1.611 -3.772 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.215 2.641 -2.896 1.00 0.00 H new ATOM 0 HE ARG A 56 12.607 0.525 -2.426 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.006 -0.785 -3.933 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.849 -1.390 -5.363 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.775 0.404 -4.708 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.962 -0.724 -5.798 1.00 0.00 H new ATOM 787 N CYS A 57 5.385 1.284 -1.294 1.00 0.00 N ATOM 788 CA CYS A 57 4.051 0.631 -1.459 1.00 0.00 C ATOM 789 C CYS A 57 4.174 -0.532 -2.442 1.00 0.00 C ATOM 790 O CYS A 57 5.001 -0.516 -3.334 1.00 0.00 O ATOM 791 CB CYS A 57 3.045 1.629 -2.028 1.00 0.00 C ATOM 792 SG CYS A 57 2.733 2.946 -0.834 1.00 0.00 S ATOM 0 H CYS A 57 5.427 2.266 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 57 3.713 0.277 -0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 57 3.427 2.053 -2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 57 2.113 1.119 -2.270 1.00 0.00 H new ATOM 797 N THR A 58 3.349 -1.533 -2.290 1.00 0.00 N ATOM 798 CA THR A 58 3.405 -2.698 -3.216 1.00 0.00 C ATOM 799 C THR A 58 2.378 -2.516 -4.334 1.00 0.00 C ATOM 800 O THR A 58 1.866 -3.472 -4.883 1.00 0.00 O ATOM 801 CB THR A 58 3.099 -3.984 -2.444 1.00 0.00 C ATOM 802 OG1 THR A 58 1.743 -3.968 -2.022 1.00 0.00 O ATOM 803 CG2 THR A 58 4.015 -4.080 -1.222 1.00 0.00 C ATOM 0 H THR A 58 2.637 -1.593 -1.562 1.00 0.00 H new ATOM 0 HA THR A 58 4.403 -2.765 -3.649 1.00 0.00 H new ATOM 0 HB THR A 58 3.270 -4.845 -3.090 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.504 -4.845 -1.657 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.795 -4.996 -0.674 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.055 -4.092 -1.547 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.848 -3.220 -0.573 1.00 0.00 H new ATOM 811 N GLY A 59 2.074 -1.294 -4.679 1.00 0.00 N ATOM 812 CA GLY A 59 1.084 -1.049 -5.766 1.00 0.00 C ATOM 813 C GLY A 59 -0.325 -1.379 -5.267 1.00 0.00 C ATOM 814 O GLY A 59 -1.205 -0.541 -5.269 1.00 0.00 O ATOM 0 H GLY A 59 2.469 -0.455 -4.255 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.132 -0.008 -6.086 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.325 -1.661 -6.635 1.00 0.00 H new ATOM 818 N GLN A 60 -0.549 -2.594 -4.847 1.00 0.00 N ATOM 819 CA GLN A 60 -1.906 -2.973 -4.357 1.00 0.00 C ATOM 820 C GLN A 60 -2.049 -2.594 -2.882 1.00 0.00 C ATOM 821 O GLN A 60 -2.949 -3.049 -2.203 1.00 0.00 O ATOM 822 CB GLN A 60 -2.101 -4.483 -4.512 1.00 0.00 C ATOM 823 CG GLN A 60 -1.611 -4.927 -5.891 1.00 0.00 C ATOM 824 CD GLN A 60 -1.987 -6.392 -6.119 1.00 0.00 C ATOM 825 OE1 GLN A 60 -2.643 -6.998 -5.295 1.00 0.00 O ATOM 826 NE2 GLN A 60 -1.599 -6.991 -7.212 1.00 0.00 N ATOM 0 H GLN A 60 0.147 -3.340 -4.822 1.00 0.00 H new ATOM 0 HA GLN A 60 -2.659 -2.443 -4.941 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -1.552 -5.012 -3.733 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.154 -4.738 -4.390 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -2.056 -4.302 -6.665 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -0.530 -4.803 -5.962 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -1.048 -6.483 -7.904 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -1.847 -7.967 -7.374 1.00 0.00 H new ATOM 835 N SER A 61 -1.174 -1.769 -2.374 1.00 0.00 N ATOM 836 CA SER A 61 -1.279 -1.380 -0.937 1.00 0.00 C ATOM 837 C SER A 61 -1.616 0.109 -0.818 1.00 0.00 C ATOM 838 O SER A 61 -0.811 0.965 -1.126 1.00 0.00 O ATOM 839 CB SER A 61 0.051 -1.655 -0.235 1.00 0.00 C ATOM 840 OG SER A 61 0.162 -3.047 0.032 1.00 0.00 O ATOM 0 H SER A 61 -0.397 -1.350 -2.886 1.00 0.00 H new ATOM 0 HA SER A 61 -2.071 -1.965 -0.469 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.881 -1.326 -0.861 1.00 0.00 H new ATOM 0 HB3 SER A 61 0.109 -1.089 0.695 1.00 0.00 H new ATOM 0 HG SER A 61 0.754 -3.461 -0.631 1.00 0.00 H new ATOM 846 N ALA A 62 -2.799 0.425 -0.357 1.00 0.00 N ATOM 847 CA ALA A 62 -3.180 1.859 -0.204 1.00 0.00 C ATOM 848 C ALA A 62 -2.436 2.439 0.998 1.00 0.00 C ATOM 849 O ALA A 62 -1.990 3.568 0.982 1.00 0.00 O ATOM 850 CB ALA A 62 -4.688 1.971 0.032 1.00 0.00 C ATOM 0 H ALA A 62 -3.515 -0.247 -0.081 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.918 2.408 -1.109 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.962 3.020 0.143 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.222 1.545 -0.817 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.956 1.428 0.938 1.00 0.00 H new ATOM 856 N ASP A 63 -2.291 1.664 2.037 1.00 0.00 N ATOM 857 CA ASP A 63 -1.569 2.155 3.239 1.00 0.00 C ATOM 858 C ASP A 63 -0.110 1.717 3.146 1.00 0.00 C ATOM 859 O ASP A 63 0.325 1.191 2.140 1.00 0.00 O ATOM 860 CB ASP A 63 -2.202 1.562 4.500 1.00 0.00 C ATOM 861 CG ASP A 63 -3.694 1.894 4.528 1.00 0.00 C ATOM 862 OD1 ASP A 63 -4.020 3.055 4.719 1.00 0.00 O ATOM 863 OD2 ASP A 63 -4.488 0.983 4.359 1.00 0.00 O ATOM 0 H ASP A 63 -2.643 0.709 2.103 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.630 3.242 3.289 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -2.059 0.482 4.518 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.713 1.963 5.388 1.00 0.00 H new ATOM 868 N CYS A 64 0.654 1.926 4.178 1.00 0.00 N ATOM 869 CA CYS A 64 2.081 1.515 4.127 1.00 0.00 C ATOM 870 C CYS A 64 2.439 0.717 5.376 1.00 0.00 C ATOM 871 O CYS A 64 2.491 1.254 6.464 1.00 0.00 O ATOM 872 CB CYS A 64 2.964 2.754 4.022 1.00 0.00 C ATOM 873 SG CYS A 64 4.701 2.255 4.036 1.00 0.00 S ATOM 0 H CYS A 64 0.354 2.361 5.050 1.00 0.00 H new ATOM 0 HA CYS A 64 2.244 0.885 3.253 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.738 3.299 3.105 1.00 0.00 H new ATOM 0 HB3 CYS A 64 2.762 3.430 4.853 1.00 0.00 H new ATOM 878 N PRO A 65 2.673 -0.554 5.172 1.00 0.00 N ATOM 879 CA PRO A 65 3.030 -1.475 6.253 1.00 0.00 C ATOM 880 C PRO A 65 4.519 -1.355 6.592 1.00 0.00 C ATOM 881 O PRO A 65 4.904 -0.650 7.503 1.00 0.00 O ATOM 882 CB PRO A 65 2.715 -2.848 5.659 1.00 0.00 C ATOM 883 CG PRO A 65 2.730 -2.692 4.123 1.00 0.00 C ATOM 884 CD PRO A 65 2.604 -1.191 3.836 1.00 0.00 C ATOM 0 HA PRO A 65 2.494 -1.279 7.182 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.452 -3.584 5.979 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.742 -3.202 6.001 1.00 0.00 H new ATOM 0 HG2 PRO A 65 3.653 -3.091 3.702 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.907 -3.244 3.669 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.407 -0.842 3.187 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.665 -0.960 3.333 1.00 0.00 H new ATOM 892 N ARG A 66 5.360 -2.039 5.863 1.00 0.00 N ATOM 893 CA ARG A 66 6.821 -1.965 6.141 1.00 0.00 C ATOM 894 C ARG A 66 7.597 -2.226 4.840 1.00 0.00 C ATOM 895 O ARG A 66 7.415 -1.527 3.862 1.00 0.00 O ATOM 896 CB ARG A 66 7.182 -3.005 7.207 1.00 0.00 C ATOM 897 CG ARG A 66 6.690 -4.386 6.764 1.00 0.00 C ATOM 898 CD ARG A 66 5.597 -4.871 7.717 1.00 0.00 C ATOM 899 NE ARG A 66 6.174 -5.856 8.675 1.00 0.00 N ATOM 900 CZ ARG A 66 6.116 -5.630 9.958 1.00 0.00 C ATOM 901 NH1 ARG A 66 5.117 -4.953 10.458 1.00 0.00 N ATOM 902 NH2 ARG A 66 7.055 -6.080 10.744 1.00 0.00 N ATOM 0 H ARG A 66 5.097 -2.646 5.087 1.00 0.00 H new ATOM 0 HA ARG A 66 7.086 -0.975 6.513 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.261 -3.024 7.360 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.729 -2.735 8.161 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.303 -4.336 5.746 1.00 0.00 H new ATOM 0 HG3 ARG A 66 7.519 -5.093 6.756 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.172 -4.027 8.259 1.00 0.00 H new ATOM 0 HD3 ARG A 66 4.785 -5.329 7.153 1.00 0.00 H new ATOM 0 HE ARG A 66 6.615 -6.708 8.327 1.00 0.00 H new ATOM 0 HH11 ARG A 66 4.382 -4.601 9.845 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.072 -4.777 11.462 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.835 -6.609 10.355 1.00 0.00 H new ATOM 0 HH22 ARG A 66 7.009 -5.903 11.747 1.00 0.00 H new