USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 432 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 -160:sc= -1.38 USER MOD Single : A 11 ASN : amide:sc= -4.13! C(o=-4.1!,f=-9.7!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -154:sc= -0.0185 (180deg=-0.243) USER MOD Single : A 26 GLN : amide:sc= -0.284 K(o=-0.28,f=-1.9!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -150:sc= -4.32! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ -123:sc= -0.0972 (180deg=-0.508) USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 THR OG1 : rot -160:sc= -0.0296 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 61 SER OG : rot -89:sc= 0.626 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.256 X(o=-0.26,f=-0.07) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 9.777 -0.323 -1.327 1.00 0.00 N ATOM 48 CA CYS A 4 9.367 1.103 -1.491 1.00 0.00 C ATOM 49 C CYS A 4 8.044 1.138 -2.256 1.00 0.00 C ATOM 50 O CYS A 4 7.983 1.486 -3.418 1.00 0.00 O ATOM 51 CB CYS A 4 10.445 1.876 -2.242 1.00 0.00 C ATOM 52 SG CYS A 4 10.182 3.655 -2.045 1.00 0.00 S ATOM 0 HA CYS A 4 9.239 1.573 -0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.430 1.602 -1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.424 1.612 -3.299 1.00 0.00 H new ATOM 57 N ASP A 5 6.984 0.750 -1.595 1.00 0.00 N ATOM 58 CA ASP A 5 5.640 0.717 -2.241 1.00 0.00 C ATOM 59 C ASP A 5 5.361 2.016 -3.001 1.00 0.00 C ATOM 60 O ASP A 5 4.503 2.063 -3.860 1.00 0.00 O ATOM 61 CB ASP A 5 4.571 0.527 -1.164 1.00 0.00 C ATOM 62 CG ASP A 5 3.435 -0.335 -1.721 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.908 0.015 -2.763 1.00 0.00 O ATOM 64 OD2 ASP A 5 3.114 -1.332 -1.094 1.00 0.00 O ATOM 0 H ASP A 5 6.994 0.450 -0.620 1.00 0.00 H new ATOM 0 HA ASP A 5 5.618 -0.110 -2.951 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.006 0.051 -0.285 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.185 1.495 -0.845 1.00 0.00 H new ATOM 69 N CYS A 6 6.053 3.078 -2.691 1.00 0.00 N ATOM 70 CA CYS A 6 5.781 4.358 -3.405 1.00 0.00 C ATOM 71 C CYS A 6 7.077 4.927 -3.985 1.00 0.00 C ATOM 72 O CYS A 6 8.159 4.486 -3.659 1.00 0.00 O ATOM 73 CB CYS A 6 5.187 5.358 -2.415 1.00 0.00 C ATOM 74 SG CYS A 6 6.436 5.790 -1.182 1.00 0.00 S ATOM 0 H CYS A 6 6.786 3.116 -1.983 1.00 0.00 H new ATOM 0 HA CYS A 6 5.082 4.175 -4.221 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.853 6.253 -2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.311 4.929 -1.928 1.00 0.00 H new ATOM 79 N SER A 7 6.974 5.905 -4.844 1.00 0.00 N ATOM 80 CA SER A 7 8.198 6.505 -5.442 1.00 0.00 C ATOM 81 C SER A 7 8.110 8.031 -5.353 1.00 0.00 C ATOM 82 O SER A 7 8.802 8.743 -6.053 1.00 0.00 O ATOM 83 CB SER A 7 8.311 6.086 -6.904 1.00 0.00 C ATOM 84 OG SER A 7 9.504 5.335 -7.087 1.00 0.00 O ATOM 0 H SER A 7 6.093 6.314 -5.157 1.00 0.00 H new ATOM 0 HA SER A 7 9.076 6.157 -4.898 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.445 5.490 -7.191 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.320 6.966 -7.547 1.00 0.00 H new ATOM 0 HG SER A 7 9.578 5.063 -8.025 1.00 0.00 H new ATOM 90 N SER A 8 7.264 8.538 -4.497 1.00 0.00 N ATOM 91 CA SER A 8 7.132 10.017 -4.364 1.00 0.00 C ATOM 92 C SER A 8 7.052 10.388 -2.875 1.00 0.00 C ATOM 93 O SER A 8 6.274 9.814 -2.143 1.00 0.00 O ATOM 94 CB SER A 8 5.858 10.477 -5.072 1.00 0.00 C ATOM 95 OG SER A 8 4.810 9.555 -4.801 1.00 0.00 O ATOM 0 H SER A 8 6.659 7.992 -3.884 1.00 0.00 H new ATOM 0 HA SER A 8 7.996 10.504 -4.816 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.578 11.474 -4.731 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.030 10.545 -6.146 1.00 0.00 H new ATOM 0 HG SER A 8 4.107 9.651 -5.477 1.00 0.00 H new ATOM 101 N PRO A 9 7.863 11.337 -2.470 1.00 0.00 N ATOM 102 CA PRO A 9 7.906 11.799 -1.070 1.00 0.00 C ATOM 103 C PRO A 9 6.752 12.766 -0.775 1.00 0.00 C ATOM 104 O PRO A 9 6.719 13.405 0.257 1.00 0.00 O ATOM 105 CB PRO A 9 9.252 12.522 -0.975 1.00 0.00 C ATOM 106 CG PRO A 9 9.631 12.932 -2.419 1.00 0.00 C ATOM 107 CD PRO A 9 8.812 12.031 -3.363 1.00 0.00 C ATOM 0 HA PRO A 9 7.805 10.984 -0.353 1.00 0.00 H new ATOM 0 HB2 PRO A 9 9.178 13.397 -0.330 1.00 0.00 H new ATOM 0 HB3 PRO A 9 10.013 11.871 -0.544 1.00 0.00 H new ATOM 0 HG2 PRO A 9 9.405 13.984 -2.595 1.00 0.00 H new ATOM 0 HG3 PRO A 9 10.700 12.803 -2.590 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.291 12.617 -4.120 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.451 11.324 -3.892 1.00 0.00 H new ATOM 115 N GLU A 10 5.809 12.881 -1.670 1.00 0.00 N ATOM 116 CA GLU A 10 4.669 13.811 -1.426 1.00 0.00 C ATOM 117 C GLU A 10 3.345 13.069 -1.631 1.00 0.00 C ATOM 118 O GLU A 10 2.279 13.623 -1.451 1.00 0.00 O ATOM 119 CB GLU A 10 4.750 14.985 -2.404 1.00 0.00 C ATOM 120 CG GLU A 10 3.665 16.011 -2.064 1.00 0.00 C ATOM 121 CD GLU A 10 4.081 17.387 -2.583 1.00 0.00 C ATOM 122 OE1 GLU A 10 4.803 17.435 -3.565 1.00 0.00 O ATOM 123 OE2 GLU A 10 3.671 18.372 -1.989 1.00 0.00 O ATOM 0 H GLU A 10 5.778 12.375 -2.555 1.00 0.00 H new ATOM 0 HA GLU A 10 4.720 14.183 -0.403 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.734 15.450 -2.350 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.621 14.630 -3.426 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.716 15.714 -2.511 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.511 16.049 -0.986 1.00 0.00 H new ATOM 130 N ASN A 11 3.405 11.822 -2.009 1.00 0.00 N ATOM 131 CA ASN A 11 2.154 11.049 -2.228 1.00 0.00 C ATOM 132 C ASN A 11 1.424 10.861 -0.894 1.00 0.00 C ATOM 133 O ASN A 11 2.042 10.843 0.151 1.00 0.00 O ATOM 134 CB ASN A 11 2.497 9.680 -2.819 1.00 0.00 C ATOM 135 CG ASN A 11 1.694 9.461 -4.102 1.00 0.00 C ATOM 136 OD1 ASN A 11 0.937 10.319 -4.513 1.00 0.00 O ATOM 137 ND2 ASN A 11 1.827 8.340 -4.757 1.00 0.00 N ATOM 0 H ASN A 11 4.269 11.306 -2.176 1.00 0.00 H new ATOM 0 HA ASN A 11 1.510 11.593 -2.919 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.565 9.621 -3.031 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.272 8.894 -2.098 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.296 8.184 -5.614 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.462 7.620 -4.412 1.00 0.00 H new ATOM 144 N PRO A 12 0.125 10.720 -0.975 1.00 0.00 N ATOM 145 CA PRO A 12 -0.728 10.523 0.209 1.00 0.00 C ATOM 146 C PRO A 12 -0.629 9.074 0.690 1.00 0.00 C ATOM 147 O PRO A 12 -0.659 8.796 1.873 1.00 0.00 O ATOM 148 CB PRO A 12 -2.136 10.837 -0.306 1.00 0.00 C ATOM 149 CG PRO A 12 -2.092 10.641 -1.841 1.00 0.00 C ATOM 150 CD PRO A 12 -0.612 10.741 -2.256 1.00 0.00 C ATOM 0 HA PRO A 12 -0.446 11.147 1.057 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.873 10.175 0.149 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.424 11.857 -0.053 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.508 9.673 -2.120 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.688 11.401 -2.346 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.321 9.909 -2.897 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.416 11.657 -2.814 1.00 0.00 H new ATOM 158 N CYS A 13 -0.503 8.151 -0.222 1.00 0.00 N ATOM 159 CA CYS A 13 -0.393 6.717 0.167 1.00 0.00 C ATOM 160 C CYS A 13 1.080 6.304 0.129 1.00 0.00 C ATOM 161 O CYS A 13 1.410 5.183 -0.205 1.00 0.00 O ATOM 162 CB CYS A 13 -1.185 5.863 -0.825 1.00 0.00 C ATOM 163 SG CYS A 13 -2.713 5.283 -0.047 1.00 0.00 S ATOM 0 H CYS A 13 -0.471 8.329 -1.226 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.792 6.573 1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.418 6.446 -1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.584 5.013 -1.148 1.00 0.00 H new ATOM 168 N CYS A 14 1.969 7.203 0.454 1.00 0.00 N ATOM 169 CA CYS A 14 3.418 6.861 0.416 1.00 0.00 C ATOM 170 C CYS A 14 4.091 7.244 1.735 1.00 0.00 C ATOM 171 O CYS A 14 3.651 8.127 2.444 1.00 0.00 O ATOM 172 CB CYS A 14 4.077 7.625 -0.741 1.00 0.00 C ATOM 173 SG CYS A 14 5.881 7.623 -0.551 1.00 0.00 S ATOM 0 H CYS A 14 1.754 8.157 0.743 1.00 0.00 H new ATOM 0 HA CYS A 14 3.532 5.787 0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.804 7.166 -1.691 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.708 8.650 -0.765 1.00 0.00 H new ATOM 178 N ASP A 15 5.171 6.585 2.050 1.00 0.00 N ATOM 179 CA ASP A 15 5.910 6.891 3.302 1.00 0.00 C ATOM 180 C ASP A 15 7.387 7.090 2.959 1.00 0.00 C ATOM 181 O ASP A 15 8.075 6.160 2.581 1.00 0.00 O ATOM 182 CB ASP A 15 5.761 5.727 4.273 1.00 0.00 C ATOM 183 CG ASP A 15 5.680 6.262 5.704 1.00 0.00 C ATOM 184 OD1 ASP A 15 6.716 6.604 6.247 1.00 0.00 O ATOM 185 OD2 ASP A 15 4.581 6.321 6.232 1.00 0.00 O ATOM 0 H ASP A 15 5.576 5.839 1.485 1.00 0.00 H new ATOM 0 HA ASP A 15 5.512 7.794 3.764 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.864 5.155 4.036 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.608 5.047 4.175 1.00 0.00 H new ATOM 190 N ALA A 16 7.872 8.300 3.069 1.00 0.00 N ATOM 191 CA ALA A 16 9.296 8.574 2.732 1.00 0.00 C ATOM 192 C ALA A 16 10.191 8.286 3.939 1.00 0.00 C ATOM 193 O ALA A 16 11.336 8.691 3.983 1.00 0.00 O ATOM 194 CB ALA A 16 9.452 10.041 2.326 1.00 0.00 C ATOM 0 H ALA A 16 7.338 9.112 3.379 1.00 0.00 H new ATOM 0 HA ALA A 16 9.593 7.928 1.906 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.495 10.241 2.079 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.828 10.246 1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.145 10.682 3.153 1.00 0.00 H new ATOM 200 N ALA A 17 9.690 7.582 4.914 1.00 0.00 N ATOM 201 CA ALA A 17 10.527 7.265 6.103 1.00 0.00 C ATOM 202 C ALA A 17 10.887 5.783 6.059 1.00 0.00 C ATOM 203 O ALA A 17 11.814 5.331 6.701 1.00 0.00 O ATOM 204 CB ALA A 17 9.741 7.565 7.382 1.00 0.00 C ATOM 0 H ALA A 17 8.739 7.213 4.939 1.00 0.00 H new ATOM 0 HA ALA A 17 11.433 7.871 6.095 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.357 7.332 8.251 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.469 8.620 7.403 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.837 6.957 7.404 1.00 0.00 H new ATOM 210 N THR A 18 10.147 5.025 5.301 1.00 0.00 N ATOM 211 CA THR A 18 10.417 3.568 5.199 1.00 0.00 C ATOM 212 C THR A 18 10.158 3.110 3.752 1.00 0.00 C ATOM 213 O THR A 18 10.188 1.934 3.446 1.00 0.00 O ATOM 214 CB THR A 18 9.491 2.845 6.191 1.00 0.00 C ATOM 215 OG1 THR A 18 10.207 2.581 7.390 1.00 0.00 O ATOM 216 CG2 THR A 18 8.970 1.525 5.615 1.00 0.00 C ATOM 0 H THR A 18 9.360 5.357 4.743 1.00 0.00 H new ATOM 0 HA THR A 18 11.453 3.336 5.445 1.00 0.00 H new ATOM 0 HB THR A 18 8.635 3.490 6.389 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.621 2.122 8.027 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.319 1.042 6.344 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.409 1.723 4.702 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.811 0.870 5.389 1.00 0.00 H new ATOM 224 N CYS A 19 9.898 4.027 2.859 1.00 0.00 N ATOM 225 CA CYS A 19 9.625 3.626 1.454 1.00 0.00 C ATOM 226 C CYS A 19 8.530 2.564 1.454 1.00 0.00 C ATOM 227 O CYS A 19 8.797 1.383 1.373 1.00 0.00 O ATOM 228 CB CYS A 19 10.890 3.069 0.807 1.00 0.00 C ATOM 229 SG CYS A 19 11.407 4.167 -0.530 1.00 0.00 S ATOM 0 H CYS A 19 9.864 5.030 3.042 1.00 0.00 H new ATOM 0 HA CYS A 19 9.301 4.495 0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 19 11.684 2.981 1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.704 2.067 0.419 1.00 0.00 H new ATOM 234 N LYS A 20 7.298 2.978 1.556 1.00 0.00 N ATOM 235 CA LYS A 20 6.174 1.995 1.557 1.00 0.00 C ATOM 236 C LYS A 20 4.847 2.742 1.705 1.00 0.00 C ATOM 237 O LYS A 20 4.817 3.945 1.870 1.00 0.00 O ATOM 238 CB LYS A 20 6.332 1.007 2.716 1.00 0.00 C ATOM 239 CG LYS A 20 7.052 -0.254 2.230 1.00 0.00 C ATOM 240 CD LYS A 20 6.391 -1.487 2.846 1.00 0.00 C ATOM 241 CE LYS A 20 7.444 -2.309 3.590 1.00 0.00 C ATOM 242 NZ LYS A 20 8.457 -2.812 2.621 1.00 0.00 N ATOM 0 H LYS A 20 7.019 3.955 1.639 1.00 0.00 H new ATOM 0 HA LYS A 20 6.187 1.443 0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.896 1.470 3.526 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.353 0.745 3.119 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.012 -0.312 1.142 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.105 -0.215 2.509 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.599 -1.185 3.531 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.926 -2.091 2.067 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.927 -1.697 4.352 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.971 -3.145 4.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.890 -3.682 2.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.996 -3.016 1.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.193 -2.090 2.482 1.00 0.00 H new ATOM 256 N LEU A 21 3.750 2.039 1.653 1.00 0.00 N ATOM 257 CA LEU A 21 2.429 2.710 1.795 1.00 0.00 C ATOM 258 C LEU A 21 2.372 3.443 3.134 1.00 0.00 C ATOM 259 O LEU A 21 2.698 2.892 4.167 1.00 0.00 O ATOM 260 CB LEU A 21 1.317 1.662 1.745 1.00 0.00 C ATOM 261 CG LEU A 21 0.813 1.514 0.311 1.00 0.00 C ATOM 262 CD1 LEU A 21 -0.210 0.379 0.245 1.00 0.00 C ATOM 263 CD2 LEU A 21 0.152 2.821 -0.134 1.00 0.00 C ATOM 0 H LEU A 21 3.712 1.029 1.518 1.00 0.00 H new ATOM 0 HA LEU A 21 2.296 3.423 0.982 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.689 0.705 2.110 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.497 1.956 2.400 1.00 0.00 H new ATOM 0 HG LEU A 21 1.652 1.287 -0.347 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.570 0.273 -0.778 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.259 -0.552 0.563 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.049 0.606 0.903 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.208 2.717 -1.157 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.687 3.047 0.524 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.879 3.631 -0.086 1.00 0.00 H new ATOM 275 N ARG A 22 1.960 4.681 3.128 1.00 0.00 N ATOM 276 CA ARG A 22 1.883 5.440 4.407 1.00 0.00 C ATOM 277 C ARG A 22 0.679 4.936 5.221 1.00 0.00 C ATOM 278 O ARG A 22 0.836 4.508 6.347 1.00 0.00 O ATOM 279 CB ARG A 22 1.769 6.947 4.098 1.00 0.00 C ATOM 280 CG ARG A 22 0.810 7.643 5.074 1.00 0.00 C ATOM 281 CD ARG A 22 0.867 9.157 4.856 1.00 0.00 C ATOM 282 NE ARG A 22 2.262 9.638 5.071 1.00 0.00 N ATOM 283 CZ ARG A 22 2.522 10.917 5.048 1.00 0.00 C ATOM 284 NH1 ARG A 22 2.017 11.703 5.958 1.00 0.00 N ATOM 285 NH2 ARG A 22 3.289 11.409 4.114 1.00 0.00 N ATOM 0 H ARG A 22 1.675 5.198 2.296 1.00 0.00 H new ATOM 0 HA ARG A 22 2.784 5.284 5.000 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.754 7.409 4.160 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.416 7.086 3.076 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.207 7.281 4.921 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.083 7.403 6.102 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.538 9.402 3.846 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.187 9.660 5.544 1.00 0.00 H new ATOM 0 HE ARG A 22 3.013 8.968 5.236 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.418 11.318 6.689 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.221 12.702 5.939 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.685 10.794 3.403 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.493 12.408 4.095 1.00 0.00 H new ATOM 299 N PRO A 23 -0.485 4.994 4.623 1.00 0.00 N ATOM 300 CA PRO A 23 -1.729 4.538 5.270 1.00 0.00 C ATOM 301 C PRO A 23 -1.818 3.011 5.227 1.00 0.00 C ATOM 302 O PRO A 23 -0.832 2.325 5.052 1.00 0.00 O ATOM 303 CB PRO A 23 -2.829 5.165 4.413 1.00 0.00 C ATOM 304 CG PRO A 23 -2.195 5.447 3.033 1.00 0.00 C ATOM 305 CD PRO A 23 -0.673 5.517 3.254 1.00 0.00 C ATOM 0 HA PRO A 23 -1.797 4.823 6.320 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -3.681 4.491 4.319 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.199 6.085 4.866 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.448 4.660 2.323 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -2.570 6.383 2.618 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.135 4.917 2.520 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -0.303 6.538 3.163 1.00 0.00 H new ATOM 313 N GLY A 24 -2.998 2.476 5.379 1.00 0.00 N ATOM 314 CA GLY A 24 -3.157 0.994 5.341 1.00 0.00 C ATOM 315 C GLY A 24 -3.706 0.579 3.973 1.00 0.00 C ATOM 316 O GLY A 24 -4.240 -0.500 3.809 1.00 0.00 O ATOM 0 H GLY A 24 -3.860 3.001 5.528 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.198 0.509 5.523 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.834 0.669 6.131 1.00 0.00 H new ATOM 320 N ALA A 25 -3.580 1.431 2.992 1.00 0.00 N ATOM 321 CA ALA A 25 -4.094 1.096 1.634 1.00 0.00 C ATOM 322 C ALA A 25 -3.398 -0.160 1.112 1.00 0.00 C ATOM 323 O ALA A 25 -2.411 -0.612 1.660 1.00 0.00 O ATOM 324 CB ALA A 25 -3.812 2.260 0.685 1.00 0.00 C ATOM 0 H ALA A 25 -3.141 2.348 3.074 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.168 0.917 1.690 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.187 2.018 -0.309 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.310 3.157 1.052 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.738 2.436 0.635 1.00 0.00 H new ATOM 330 N GLN A 26 -3.903 -0.726 0.051 1.00 0.00 N ATOM 331 CA GLN A 26 -3.273 -1.949 -0.515 1.00 0.00 C ATOM 332 C GLN A 26 -2.141 -1.544 -1.461 1.00 0.00 C ATOM 333 O GLN A 26 -1.340 -2.358 -1.874 1.00 0.00 O ATOM 334 CB GLN A 26 -4.324 -2.753 -1.286 1.00 0.00 C ATOM 335 CG GLN A 26 -4.121 -4.246 -1.021 1.00 0.00 C ATOM 336 CD GLN A 26 -5.432 -4.860 -0.526 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.246 -4.184 0.070 1.00 0.00 O ATOM 338 NE2 GLN A 26 -5.670 -6.123 -0.750 1.00 0.00 N ATOM 0 H GLN A 26 -4.727 -0.392 -0.449 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.870 -2.561 0.292 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.325 -2.451 -0.979 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.243 -2.548 -2.353 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.794 -4.747 -1.932 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.336 -4.391 -0.279 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.986 -6.690 -1.251 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.540 -6.544 -0.424 1.00 0.00 H new ATOM 347 N CYS A 27 -2.066 -0.287 -1.804 1.00 0.00 N ATOM 348 CA CYS A 27 -0.988 0.176 -2.719 1.00 0.00 C ATOM 349 C CYS A 27 -1.092 1.691 -2.901 1.00 0.00 C ATOM 350 O CYS A 27 -2.144 2.275 -2.732 1.00 0.00 O ATOM 351 CB CYS A 27 -1.140 -0.514 -4.076 1.00 0.00 C ATOM 352 SG CYS A 27 -2.806 -0.219 -4.714 1.00 0.00 S ATOM 0 H CYS A 27 -2.708 0.440 -1.488 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.016 -0.073 -2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.397 -0.132 -4.776 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.961 -1.584 -3.974 1.00 0.00 H new ATOM 357 N GLY A 28 -0.009 2.333 -3.242 1.00 0.00 N ATOM 358 CA GLY A 28 -0.049 3.810 -3.431 1.00 0.00 C ATOM 359 C GLY A 28 0.073 4.139 -4.920 1.00 0.00 C ATOM 360 O GLY A 28 -0.126 5.264 -5.334 1.00 0.00 O ATOM 0 H GLY A 28 0.901 1.899 -3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.981 4.213 -3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.763 4.280 -2.876 1.00 0.00 H new ATOM 364 N GLU A 29 0.402 3.170 -5.729 1.00 0.00 N ATOM 365 CA GLU A 29 0.538 3.439 -7.186 1.00 0.00 C ATOM 366 C GLU A 29 0.857 2.137 -7.925 1.00 0.00 C ATOM 367 O GLU A 29 1.592 1.300 -7.440 1.00 0.00 O ATOM 368 CB GLU A 29 1.666 4.449 -7.409 1.00 0.00 C ATOM 369 CG GLU A 29 3.018 3.791 -7.119 1.00 0.00 C ATOM 370 CD GLU A 29 4.139 4.663 -7.685 1.00 0.00 C ATOM 371 OE1 GLU A 29 3.992 5.134 -8.801 1.00 0.00 O ATOM 372 OE2 GLU A 29 5.127 4.847 -6.993 1.00 0.00 O ATOM 0 H GLU A 29 0.582 2.207 -5.444 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.397 3.846 -7.570 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.642 4.814 -8.436 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.526 5.314 -6.760 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.149 3.663 -6.045 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.055 2.797 -7.566 1.00 0.00 H new ATOM 379 N GLY A 30 0.310 1.960 -9.098 1.00 0.00 N ATOM 380 CA GLY A 30 0.584 0.715 -9.868 1.00 0.00 C ATOM 381 C GLY A 30 -0.177 0.758 -11.194 1.00 0.00 C ATOM 382 O GLY A 30 -1.074 1.557 -11.380 1.00 0.00 O ATOM 0 H GLY A 30 -0.314 2.624 -9.555 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.654 0.617 -10.053 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.280 -0.157 -9.290 1.00 0.00 H new ATOM 386 N LEU A 31 0.170 -0.096 -12.118 1.00 0.00 N ATOM 387 CA LEU A 31 -0.536 -0.101 -13.429 1.00 0.00 C ATOM 388 C LEU A 31 -1.993 -0.514 -13.220 1.00 0.00 C ATOM 389 O LEU A 31 -2.822 -0.370 -14.096 1.00 0.00 O ATOM 390 CB LEU A 31 0.144 -1.090 -14.368 1.00 0.00 C ATOM 391 CG LEU A 31 0.888 -0.332 -15.465 1.00 0.00 C ATOM 392 CD1 LEU A 31 -0.118 0.277 -16.442 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.725 0.786 -14.837 1.00 0.00 C ATOM 0 H LEU A 31 0.911 -0.790 -12.021 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.500 0.897 -13.866 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.840 -1.716 -13.810 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.598 -1.754 -14.811 1.00 0.00 H new ATOM 0 HG LEU A 31 1.541 -1.022 -15.999 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.416 0.817 -17.224 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.715 -0.517 -16.892 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.773 0.965 -15.908 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.256 1.327 -15.620 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.070 1.473 -14.301 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.445 0.355 -14.142 1.00 0.00 H new ATOM 405 N CYS A 32 -2.308 -1.031 -12.065 1.00 0.00 N ATOM 406 CA CYS A 32 -3.710 -1.459 -11.793 1.00 0.00 C ATOM 407 C CYS A 32 -4.028 -1.259 -10.311 1.00 0.00 C ATOM 408 O CYS A 32 -4.247 -2.206 -9.581 1.00 0.00 O ATOM 409 CB CYS A 32 -3.866 -2.939 -12.149 1.00 0.00 C ATOM 410 SG CYS A 32 -2.981 -3.285 -13.689 1.00 0.00 S ATOM 0 H CYS A 32 -1.654 -1.176 -11.296 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.395 -0.862 -12.395 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.474 -3.561 -11.344 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.921 -3.188 -12.260 1.00 0.00 H new ATOM 415 N CYS A 33 -4.060 -0.035 -9.856 1.00 0.00 N ATOM 416 CA CYS A 33 -4.369 0.212 -8.420 1.00 0.00 C ATOM 417 C CYS A 33 -5.280 1.435 -8.288 1.00 0.00 C ATOM 418 O CYS A 33 -4.920 2.537 -8.650 1.00 0.00 O ATOM 419 CB CYS A 33 -3.072 0.447 -7.646 1.00 0.00 C ATOM 420 SG CYS A 33 -2.751 -0.979 -6.581 1.00 0.00 S ATOM 0 H CYS A 33 -3.886 0.800 -10.415 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.879 -0.659 -8.009 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.243 0.594 -8.338 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.151 1.354 -7.046 1.00 0.00 H new ATOM 425 N GLU A 34 -6.463 1.241 -7.771 1.00 0.00 N ATOM 426 CA GLU A 34 -7.412 2.377 -7.609 1.00 0.00 C ATOM 427 C GLU A 34 -6.880 3.358 -6.561 1.00 0.00 C ATOM 428 O GLU A 34 -5.745 3.273 -6.135 1.00 0.00 O ATOM 429 CB GLU A 34 -8.766 1.834 -7.163 1.00 0.00 C ATOM 430 CG GLU A 34 -9.885 2.590 -7.885 1.00 0.00 C ATOM 431 CD GLU A 34 -10.723 1.605 -8.700 1.00 0.00 C ATOM 432 OE1 GLU A 34 -10.265 1.200 -9.756 1.00 0.00 O ATOM 433 OE2 GLU A 34 -11.808 1.270 -8.254 1.00 0.00 O ATOM 0 H GLU A 34 -6.814 0.338 -7.452 1.00 0.00 H new ATOM 0 HA GLU A 34 -7.518 2.900 -8.559 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.832 0.768 -7.383 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.876 1.944 -6.084 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -10.515 3.107 -7.161 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.460 3.351 -8.540 1.00 0.00 H new ATOM 440 N GLN A 35 -7.690 4.295 -6.146 1.00 0.00 N ATOM 441 CA GLN A 35 -7.233 5.285 -5.134 1.00 0.00 C ATOM 442 C GLN A 35 -6.801 4.560 -3.856 1.00 0.00 C ATOM 443 O GLN A 35 -7.586 4.348 -2.954 1.00 0.00 O ATOM 444 CB GLN A 35 -8.382 6.243 -4.808 1.00 0.00 C ATOM 445 CG GLN A 35 -7.997 7.667 -5.218 1.00 0.00 C ATOM 446 CD GLN A 35 -7.710 8.500 -3.966 1.00 0.00 C ATOM 447 OE1 GLN A 35 -8.617 9.016 -3.345 1.00 0.00 O ATOM 448 NE2 GLN A 35 -6.477 8.653 -3.567 1.00 0.00 N ATOM 0 H GLN A 35 -8.651 4.416 -6.467 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.387 5.844 -5.534 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.286 5.935 -5.333 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.606 6.209 -3.742 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.118 7.646 -5.863 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.804 8.122 -5.793 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -5.715 8.220 -4.088 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -6.275 9.206 -2.734 1.00 0.00 H new ATOM 457 N CYS A 36 -5.551 4.188 -3.772 1.00 0.00 N ATOM 458 CA CYS A 36 -5.053 3.488 -2.551 1.00 0.00 C ATOM 459 C CYS A 36 -5.785 2.153 -2.373 1.00 0.00 C ATOM 460 O CYS A 36 -6.205 1.807 -1.286 1.00 0.00 O ATOM 461 CB CYS A 36 -5.298 4.372 -1.326 1.00 0.00 C ATOM 462 SG CYS A 36 -4.161 5.780 -1.365 1.00 0.00 S ATOM 0 H CYS A 36 -4.851 4.339 -4.499 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.986 3.295 -2.659 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.330 4.724 -1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.150 3.796 -0.412 1.00 0.00 H new ATOM 467 N LYS A 37 -5.935 1.401 -3.426 1.00 0.00 N ATOM 468 CA LYS A 37 -6.633 0.089 -3.311 1.00 0.00 C ATOM 469 C LYS A 37 -6.278 -0.789 -4.515 1.00 0.00 C ATOM 470 O LYS A 37 -6.075 -0.304 -5.609 1.00 0.00 O ATOM 471 CB LYS A 37 -8.146 0.318 -3.275 1.00 0.00 C ATOM 472 CG LYS A 37 -8.674 0.015 -1.871 1.00 0.00 C ATOM 473 CD LYS A 37 -9.186 -1.425 -1.816 1.00 0.00 C ATOM 474 CE LYS A 37 -10.127 -1.585 -0.621 1.00 0.00 C ATOM 475 NZ LYS A 37 -10.443 -3.028 -0.426 1.00 0.00 N ATOM 0 H LYS A 37 -5.605 1.637 -4.362 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.318 -0.410 -2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.375 1.348 -3.547 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.639 -0.322 -4.007 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.883 0.159 -1.135 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -9.476 0.707 -1.616 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.709 -1.672 -2.740 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.349 -2.117 -1.729 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.663 -1.179 0.278 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.044 -1.021 -0.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.083 -3.137 0.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.903 -3.401 -1.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.564 -3.555 -0.247 1.00 0.00 H new ATOM 489 N PHE A 38 -6.209 -2.079 -4.324 1.00 0.00 N ATOM 490 CA PHE A 38 -5.878 -2.983 -5.464 1.00 0.00 C ATOM 491 C PHE A 38 -6.967 -2.857 -6.531 1.00 0.00 C ATOM 492 O PHE A 38 -8.130 -3.088 -6.269 1.00 0.00 O ATOM 493 CB PHE A 38 -5.829 -4.434 -4.973 1.00 0.00 C ATOM 494 CG PHE A 38 -4.446 -4.781 -4.458 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.469 -3.787 -4.297 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.142 -6.112 -4.147 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.195 -4.129 -3.827 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.869 -6.451 -3.676 1.00 0.00 C ATOM 499 CZ PHE A 38 -1.896 -5.460 -3.517 1.00 0.00 C ATOM 0 H PHE A 38 -6.367 -2.545 -3.431 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.909 -2.705 -5.880 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.564 -4.580 -4.181 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.099 -5.107 -5.787 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.699 -2.759 -4.535 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -4.892 -6.879 -4.271 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.442 -3.364 -3.704 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.638 -7.478 -3.435 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.913 -5.722 -3.155 1.00 0.00 H new ATOM 509 N SER A 39 -6.607 -2.501 -7.734 1.00 0.00 N ATOM 510 CA SER A 39 -7.641 -2.377 -8.798 1.00 0.00 C ATOM 511 C SER A 39 -8.373 -3.711 -8.932 1.00 0.00 C ATOM 512 O SER A 39 -8.013 -4.689 -8.309 1.00 0.00 O ATOM 513 CB SER A 39 -6.986 -2.016 -10.126 1.00 0.00 C ATOM 514 OG SER A 39 -6.519 -0.674 -10.070 1.00 0.00 O ATOM 0 H SER A 39 -5.651 -2.293 -8.024 1.00 0.00 H new ATOM 0 HA SER A 39 -8.346 -1.590 -8.531 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.157 -2.693 -10.332 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.701 -2.131 -10.940 1.00 0.00 H new ATOM 0 HG SER A 39 -6.545 -0.281 -10.967 1.00 0.00 H new ATOM 520 N ARG A 40 -9.397 -3.764 -9.735 1.00 0.00 N ATOM 521 CA ARG A 40 -10.139 -5.036 -9.894 1.00 0.00 C ATOM 522 C ARG A 40 -9.635 -5.763 -11.138 1.00 0.00 C ATOM 523 O ARG A 40 -9.163 -5.148 -12.075 1.00 0.00 O ATOM 524 CB ARG A 40 -11.629 -4.747 -10.043 1.00 0.00 C ATOM 525 CG ARG A 40 -12.400 -5.466 -8.937 1.00 0.00 C ATOM 526 CD ARG A 40 -12.853 -4.449 -7.889 1.00 0.00 C ATOM 527 NE ARG A 40 -13.783 -5.106 -6.928 1.00 0.00 N ATOM 528 CZ ARG A 40 -13.502 -5.118 -5.654 1.00 0.00 C ATOM 529 NH1 ARG A 40 -12.259 -5.171 -5.260 1.00 0.00 N ATOM 530 NH2 ARG A 40 -14.465 -5.079 -4.774 1.00 0.00 N ATOM 0 H ARG A 40 -9.749 -2.981 -10.286 1.00 0.00 H new ATOM 0 HA ARG A 40 -9.980 -5.660 -9.015 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -11.809 -3.673 -9.988 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -11.979 -5.079 -11.020 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -13.264 -5.981 -9.357 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -11.770 -6.225 -8.474 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -11.989 -4.048 -7.359 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -13.349 -3.608 -8.374 1.00 0.00 H new ATOM 0 HE ARG A 40 -14.639 -5.546 -7.266 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -11.507 -5.203 -5.948 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -12.040 -5.180 -4.264 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -15.436 -5.039 -5.082 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -14.246 -5.088 -3.778 1.00 0.00 H new ATOM 544 N ALA A 41 -9.732 -7.062 -11.168 1.00 0.00 N ATOM 545 CA ALA A 41 -9.258 -7.801 -12.369 1.00 0.00 C ATOM 546 C ALA A 41 -9.911 -7.187 -13.602 1.00 0.00 C ATOM 547 O ALA A 41 -10.649 -6.226 -13.504 1.00 0.00 O ATOM 548 CB ALA A 41 -9.638 -9.279 -12.256 1.00 0.00 C ATOM 0 H ALA A 41 -10.116 -7.640 -10.420 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.173 -7.729 -12.448 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.288 -9.813 -13.139 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.176 -9.706 -11.366 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.722 -9.371 -12.182 1.00 0.00 H new ATOM 554 N GLY A 42 -9.642 -7.706 -14.765 1.00 0.00 N ATOM 555 CA GLY A 42 -10.250 -7.102 -15.972 1.00 0.00 C ATOM 556 C GLY A 42 -9.715 -5.676 -16.097 1.00 0.00 C ATOM 557 O GLY A 42 -10.356 -4.807 -16.655 1.00 0.00 O ATOM 0 H GLY A 42 -9.036 -8.510 -14.928 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.999 -7.684 -16.859 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.337 -7.097 -15.891 1.00 0.00 H new ATOM 561 N LYS A 43 -8.542 -5.423 -15.563 1.00 0.00 N ATOM 562 CA LYS A 43 -7.978 -4.049 -15.636 1.00 0.00 C ATOM 563 C LYS A 43 -6.991 -3.962 -16.797 1.00 0.00 C ATOM 564 O LYS A 43 -6.025 -4.688 -16.859 1.00 0.00 O ATOM 565 CB LYS A 43 -7.265 -3.713 -14.324 1.00 0.00 C ATOM 566 CG LYS A 43 -6.416 -2.450 -14.507 1.00 0.00 C ATOM 567 CD LYS A 43 -7.327 -1.261 -14.818 1.00 0.00 C ATOM 568 CE LYS A 43 -6.569 0.044 -14.565 1.00 0.00 C ATOM 569 NZ LYS A 43 -7.008 1.071 -15.552 1.00 0.00 N ATOM 0 H LYS A 43 -7.959 -6.109 -15.084 1.00 0.00 H new ATOM 0 HA LYS A 43 -8.786 -3.335 -15.797 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -7.996 -3.560 -13.530 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.633 -4.547 -14.018 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -5.839 -2.253 -13.603 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -5.700 -2.595 -15.316 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -7.659 -1.306 -15.855 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.221 -1.301 -14.195 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -6.756 0.395 -13.550 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.495 -0.124 -14.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.494 1.959 -15.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.808 0.735 -16.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.029 1.237 -15.449 1.00 0.00 H new ATOM 583 N ILE A 44 -7.223 -3.078 -17.722 1.00 0.00 N ATOM 584 CA ILE A 44 -6.297 -2.969 -18.878 1.00 0.00 C ATOM 585 C ILE A 44 -5.036 -2.212 -18.462 1.00 0.00 C ATOM 586 O ILE A 44 -5.015 -0.998 -18.398 1.00 0.00 O ATOM 587 CB ILE A 44 -6.999 -2.228 -20.013 1.00 0.00 C ATOM 588 CG1 ILE A 44 -5.993 -1.905 -21.122 1.00 0.00 C ATOM 589 CG2 ILE A 44 -7.598 -0.937 -19.466 1.00 0.00 C ATOM 590 CD1 ILE A 44 -5.692 -3.174 -21.923 1.00 0.00 C ATOM 0 H ILE A 44 -8.010 -2.429 -17.728 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.013 -3.966 -19.215 1.00 0.00 H new ATOM 0 HB ILE A 44 -7.790 -2.853 -20.427 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -6.395 -1.134 -21.779 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -5.074 -1.508 -20.690 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -8.102 -0.400 -20.270 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -8.317 -1.173 -18.681 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -6.804 -0.313 -19.055 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -4.976 -2.945 -22.712 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.272 -3.931 -21.261 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.613 -3.551 -22.367 1.00 0.00 H new ATOM 602 N CYS A 45 -3.979 -2.930 -18.186 1.00 0.00 N ATOM 603 CA CYS A 45 -2.704 -2.273 -17.780 1.00 0.00 C ATOM 604 C CYS A 45 -1.940 -1.835 -19.030 1.00 0.00 C ATOM 605 O CYS A 45 -0.819 -1.372 -18.955 1.00 0.00 O ATOM 606 CB CYS A 45 -1.859 -3.268 -16.982 1.00 0.00 C ATOM 607 SG CYS A 45 -1.514 -4.729 -17.989 1.00 0.00 S ATOM 0 H CYS A 45 -3.945 -3.949 -18.225 1.00 0.00 H new ATOM 0 HA CYS A 45 -2.917 -1.400 -17.163 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.925 -2.799 -16.673 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.385 -3.558 -16.073 1.00 0.00 H new ATOM 612 N ARG A 46 -2.541 -1.977 -20.182 1.00 0.00 N ATOM 613 CA ARG A 46 -1.852 -1.568 -21.439 1.00 0.00 C ATOM 614 C ARG A 46 -2.766 -1.843 -22.635 1.00 0.00 C ATOM 615 O ARG A 46 -3.272 -2.935 -22.802 1.00 0.00 O ATOM 616 CB ARG A 46 -0.559 -2.371 -21.594 1.00 0.00 C ATOM 617 CG ARG A 46 0.645 -1.442 -21.425 1.00 0.00 C ATOM 618 CD ARG A 46 1.928 -2.212 -21.743 1.00 0.00 C ATOM 619 NE ARG A 46 1.682 -3.136 -22.885 1.00 0.00 N ATOM 620 CZ ARG A 46 2.171 -2.863 -24.064 1.00 0.00 C ATOM 621 NH1 ARG A 46 1.625 -1.932 -24.798 1.00 0.00 N ATOM 622 NH2 ARG A 46 3.207 -3.521 -24.509 1.00 0.00 N ATOM 0 H ARG A 46 -3.479 -2.358 -20.306 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.619 -0.504 -21.396 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.523 -3.168 -20.852 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.530 -2.847 -22.574 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.550 -0.581 -22.087 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.682 -1.057 -20.406 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.730 -1.517 -21.990 1.00 0.00 H new ATOM 0 HD3 ARG A 46 2.253 -2.776 -20.868 1.00 0.00 H new ATOM 0 HE ARG A 46 1.131 -3.983 -22.746 1.00 0.00 H new ATOM 0 HH11 ARG A 46 0.816 -1.417 -24.450 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.008 -1.719 -25.719 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.634 -4.248 -23.935 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.589 -3.308 -25.430 1.00 0.00 H new ATOM 636 N ILE A 47 -2.979 -0.864 -23.473 1.00 0.00 N ATOM 637 CA ILE A 47 -3.855 -1.077 -24.660 1.00 0.00 C ATOM 638 C ILE A 47 -3.017 -1.637 -25.811 1.00 0.00 C ATOM 639 O ILE A 47 -3.123 -1.206 -26.941 1.00 0.00 O ATOM 640 CB ILE A 47 -4.486 0.258 -25.077 1.00 0.00 C ATOM 641 CG1 ILE A 47 -5.335 0.074 -26.347 1.00 0.00 C ATOM 642 CG2 ILE A 47 -3.380 1.277 -25.356 1.00 0.00 C ATOM 643 CD1 ILE A 47 -6.059 -1.277 -26.313 1.00 0.00 C ATOM 0 H ILE A 47 -2.585 0.073 -23.387 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.646 -1.784 -24.411 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.126 0.613 -24.269 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.062 0.882 -26.426 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.698 0.131 -27.230 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -3.826 2.226 -25.652 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.783 1.422 -24.455 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.741 0.910 -26.159 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -6.656 -1.393 -27.218 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.326 -2.081 -26.256 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.711 -1.318 -25.441 1.00 0.00 H new ATOM 655 N ALA A 48 -2.179 -2.597 -25.529 1.00 0.00 N ATOM 656 CA ALA A 48 -1.329 -3.187 -26.601 1.00 0.00 C ATOM 657 C ALA A 48 -0.771 -2.073 -27.490 1.00 0.00 C ATOM 658 O ALA A 48 -0.717 -0.922 -27.106 1.00 0.00 O ATOM 659 CB ALA A 48 -2.167 -4.148 -27.448 1.00 0.00 C ATOM 0 H ALA A 48 -2.046 -2.999 -24.601 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.502 -3.732 -26.146 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.545 -4.579 -28.232 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.557 -4.945 -26.815 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.997 -3.605 -27.901 1.00 0.00 H new ATOM 665 N LYS A 49 -0.353 -2.413 -28.677 1.00 0.00 N ATOM 666 CA LYS A 49 0.207 -1.390 -29.602 1.00 0.00 C ATOM 667 C LYS A 49 -0.329 -1.643 -31.004 1.00 0.00 C ATOM 668 O LYS A 49 -1.091 -0.867 -31.548 1.00 0.00 O ATOM 669 CB LYS A 49 1.725 -1.502 -29.611 1.00 0.00 C ATOM 670 CG LYS A 49 2.252 -1.446 -28.176 1.00 0.00 C ATOM 671 CD LYS A 49 2.389 0.013 -27.739 1.00 0.00 C ATOM 672 CE LYS A 49 3.610 0.158 -26.830 1.00 0.00 C ATOM 673 NZ LYS A 49 4.851 -0.040 -27.631 1.00 0.00 N ATOM 0 H LYS A 49 -0.376 -3.363 -29.048 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.083 -0.392 -29.273 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.028 -2.436 -30.084 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.156 -0.692 -30.199 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.573 -1.975 -27.507 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.217 -1.948 -28.112 1.00 0.00 H new ATOM 0 HD2 LYS A 49 2.493 0.657 -28.612 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.490 0.332 -27.212 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.617 1.145 -26.367 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.565 -0.573 -26.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 5.411 -0.813 -27.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 4.597 -0.281 -28.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.412 0.836 -27.624 1.00 0.00 H new ATOM 687 N GLY A 50 0.061 -2.735 -31.581 1.00 0.00 N ATOM 688 CA GLY A 50 -0.415 -3.082 -32.946 1.00 0.00 C ATOM 689 C GLY A 50 -1.865 -3.575 -32.873 1.00 0.00 C ATOM 690 O GLY A 50 -2.443 -3.971 -33.866 1.00 0.00 O ATOM 0 H GLY A 50 0.698 -3.413 -31.163 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.348 -2.211 -33.598 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.221 -3.854 -33.379 1.00 0.00 H new ATOM 694 N ASP A 51 -2.451 -3.556 -31.702 1.00 0.00 N ATOM 695 CA ASP A 51 -3.859 -4.020 -31.547 1.00 0.00 C ATOM 696 C ASP A 51 -3.891 -5.545 -31.472 1.00 0.00 C ATOM 697 O ASP A 51 -3.503 -6.232 -32.397 1.00 0.00 O ATOM 698 CB ASP A 51 -4.698 -3.550 -32.730 1.00 0.00 C ATOM 699 CG ASP A 51 -5.949 -2.834 -32.218 1.00 0.00 C ATOM 700 OD1 ASP A 51 -6.653 -3.418 -31.411 1.00 0.00 O ATOM 701 OD2 ASP A 51 -6.180 -1.713 -32.641 1.00 0.00 O ATOM 0 H ASP A 51 -2.008 -3.236 -30.841 1.00 0.00 H new ATOM 0 HA ASP A 51 -4.271 -3.601 -30.629 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.114 -2.878 -33.359 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.981 -4.401 -33.349 1.00 0.00 H new ATOM 706 N TRP A 52 -4.350 -6.077 -30.374 1.00 0.00 N ATOM 707 CA TRP A 52 -4.410 -7.557 -30.226 1.00 0.00 C ATOM 708 C TRP A 52 -4.651 -7.899 -28.752 1.00 0.00 C ATOM 709 O TRP A 52 -5.045 -7.051 -27.976 1.00 0.00 O ATOM 710 CB TRP A 52 -3.089 -8.174 -30.702 1.00 0.00 C ATOM 711 CG TRP A 52 -1.951 -7.249 -30.400 1.00 0.00 C ATOM 712 CD1 TRP A 52 -1.843 -6.479 -29.294 1.00 0.00 C ATOM 713 CD2 TRP A 52 -0.765 -6.980 -31.201 1.00 0.00 C ATOM 714 NE1 TRP A 52 -0.658 -5.772 -29.355 1.00 0.00 N ATOM 715 CE2 TRP A 52 0.040 -6.043 -30.513 1.00 0.00 C ATOM 716 CE3 TRP A 52 -0.311 -7.459 -32.441 1.00 0.00 C ATOM 717 CZ2 TRP A 52 1.253 -5.596 -31.038 1.00 0.00 C ATOM 718 CZ3 TRP A 52 0.907 -7.009 -32.975 1.00 0.00 C ATOM 719 CH2 TRP A 52 1.688 -6.080 -32.274 1.00 0.00 C ATOM 0 H TRP A 52 -4.687 -5.548 -29.570 1.00 0.00 H new ATOM 0 HA TRP A 52 -5.223 -7.960 -30.829 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.929 -9.133 -30.210 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.135 -8.369 -31.773 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.566 -6.425 -28.493 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.338 -5.128 -28.632 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -0.903 -8.178 -32.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 1.851 -4.881 -30.493 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 1.244 -7.381 -33.931 1.00 0.00 H new ATOM 0 HH2 TRP A 52 2.625 -5.739 -32.689 1.00 0.00 H new ATOM 730 N ASN A 53 -4.432 -9.129 -28.365 1.00 0.00 N ATOM 731 CA ASN A 53 -4.656 -9.526 -26.941 1.00 0.00 C ATOM 732 C ASN A 53 -4.215 -8.394 -26.010 1.00 0.00 C ATOM 733 O ASN A 53 -3.039 -8.171 -25.800 1.00 0.00 O ATOM 734 CB ASN A 53 -3.840 -10.783 -26.629 1.00 0.00 C ATOM 735 CG ASN A 53 -4.708 -12.024 -26.840 1.00 0.00 C ATOM 736 OD1 ASN A 53 -5.381 -12.471 -25.932 1.00 0.00 O ATOM 737 ND2 ASN A 53 -4.721 -12.606 -28.008 1.00 0.00 N ATOM 0 H ASN A 53 -4.107 -9.879 -28.975 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.716 -9.727 -26.788 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -2.962 -10.828 -27.273 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -3.480 -10.749 -25.601 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -5.296 -13.435 -28.158 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -4.157 -12.232 -28.771 1.00 0.00 H new ATOM 744 N ASP A 54 -5.152 -7.674 -25.453 1.00 0.00 N ATOM 745 CA ASP A 54 -4.792 -6.553 -24.540 1.00 0.00 C ATOM 746 C ASP A 54 -4.264 -7.110 -23.218 1.00 0.00 C ATOM 747 O ASP A 54 -4.293 -8.301 -22.977 1.00 0.00 O ATOM 748 CB ASP A 54 -6.025 -5.697 -24.273 1.00 0.00 C ATOM 749 CG ASP A 54 -6.119 -4.591 -25.326 1.00 0.00 C ATOM 750 OD1 ASP A 54 -5.962 -4.900 -26.496 1.00 0.00 O ATOM 751 OD2 ASP A 54 -6.346 -3.455 -24.944 1.00 0.00 O ATOM 0 H ASP A 54 -6.153 -7.815 -25.592 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.019 -5.944 -25.008 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.922 -6.315 -24.299 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -5.968 -5.260 -23.276 1.00 0.00 H new ATOM 756 N ASP A 55 -3.785 -6.255 -22.358 1.00 0.00 N ATOM 757 CA ASP A 55 -3.257 -6.725 -21.048 1.00 0.00 C ATOM 758 C ASP A 55 -4.323 -6.522 -19.970 1.00 0.00 C ATOM 759 O ASP A 55 -5.008 -5.524 -19.949 1.00 0.00 O ATOM 760 CB ASP A 55 -2.009 -5.927 -20.693 1.00 0.00 C ATOM 761 CG ASP A 55 -1.122 -5.783 -21.932 1.00 0.00 C ATOM 762 OD1 ASP A 55 -1.596 -5.240 -22.915 1.00 0.00 O ATOM 763 OD2 ASP A 55 0.015 -6.220 -21.874 1.00 0.00 O ATOM 0 H ASP A 55 -3.737 -5.247 -22.507 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.004 -7.783 -21.111 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.289 -4.943 -20.317 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.459 -6.428 -19.896 1.00 0.00 H new ATOM 768 N ARG A 56 -4.469 -7.462 -19.078 1.00 0.00 N ATOM 769 CA ARG A 56 -5.490 -7.335 -18.004 1.00 0.00 C ATOM 770 C ARG A 56 -4.820 -7.562 -16.651 1.00 0.00 C ATOM 771 O ARG A 56 -3.864 -8.304 -16.539 1.00 0.00 O ATOM 772 CB ARG A 56 -6.565 -8.401 -18.214 1.00 0.00 C ATOM 773 CG ARG A 56 -7.925 -7.839 -17.817 1.00 0.00 C ATOM 774 CD ARG A 56 -8.554 -7.127 -19.016 1.00 0.00 C ATOM 775 NE ARG A 56 -8.885 -8.129 -20.069 1.00 0.00 N ATOM 776 CZ ARG A 56 -10.127 -8.474 -20.273 1.00 0.00 C ATOM 777 NH1 ARG A 56 -10.680 -9.389 -19.524 1.00 0.00 N ATOM 778 NH2 ARG A 56 -10.815 -7.904 -21.225 1.00 0.00 N ATOM 0 H ARG A 56 -3.919 -8.320 -19.048 1.00 0.00 H new ATOM 0 HA ARG A 56 -5.940 -6.342 -18.032 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.581 -8.716 -19.257 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.337 -9.285 -17.618 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -8.577 -8.643 -17.475 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.814 -7.144 -16.985 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.455 -6.597 -18.707 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -7.865 -6.381 -19.412 1.00 0.00 H new ATOM 0 HE ARG A 56 -8.141 -8.545 -20.630 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -10.141 -9.833 -18.780 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -11.651 -9.660 -19.682 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -10.382 -7.189 -21.809 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -11.786 -8.174 -21.384 1.00 0.00 H new ATOM 792 N CYS A 57 -5.324 -6.952 -15.619 1.00 0.00 N ATOM 793 CA CYS A 57 -4.728 -7.161 -14.277 1.00 0.00 C ATOM 794 C CYS A 57 -5.658 -8.074 -13.497 1.00 0.00 C ATOM 795 O CYS A 57 -6.820 -8.206 -13.838 1.00 0.00 O ATOM 796 CB CYS A 57 -4.596 -5.830 -13.536 1.00 0.00 C ATOM 797 SG CYS A 57 -4.222 -4.509 -14.710 1.00 0.00 S ATOM 0 H CYS A 57 -6.123 -6.318 -15.648 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.735 -7.600 -14.377 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.521 -5.606 -13.005 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.807 -5.897 -12.787 1.00 0.00 H new ATOM 802 N THR A 58 -5.165 -8.697 -12.462 1.00 0.00 N ATOM 803 CA THR A 58 -6.027 -9.602 -11.656 1.00 0.00 C ATOM 804 C THR A 58 -6.829 -8.773 -10.655 1.00 0.00 C ATOM 805 O THR A 58 -6.837 -7.559 -10.703 1.00 0.00 O ATOM 806 CB THR A 58 -5.147 -10.606 -10.905 1.00 0.00 C ATOM 807 OG1 THR A 58 -4.615 -9.988 -9.741 1.00 0.00 O ATOM 808 CG2 THR A 58 -4.003 -11.064 -11.812 1.00 0.00 C ATOM 0 H THR A 58 -4.200 -8.617 -12.140 1.00 0.00 H new ATOM 0 HA THR A 58 -6.711 -10.141 -12.312 1.00 0.00 H new ATOM 0 HB THR A 58 -5.745 -11.470 -10.616 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.828 -10.486 -9.437 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.378 -11.778 -11.276 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.413 -11.538 -12.704 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.402 -10.202 -12.103 1.00 0.00 H new ATOM 816 N GLY A 59 -7.504 -9.416 -9.744 1.00 0.00 N ATOM 817 CA GLY A 59 -8.303 -8.662 -8.742 1.00 0.00 C ATOM 818 C GLY A 59 -7.453 -8.416 -7.494 1.00 0.00 C ATOM 819 O GLY A 59 -7.965 -8.135 -6.429 1.00 0.00 O ATOM 0 H GLY A 59 -7.536 -10.431 -9.651 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.633 -7.712 -9.164 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -9.200 -9.223 -8.480 1.00 0.00 H new ATOM 823 N GLN A 60 -6.156 -8.522 -7.614 1.00 0.00 N ATOM 824 CA GLN A 60 -5.282 -8.295 -6.428 1.00 0.00 C ATOM 825 C GLN A 60 -3.852 -7.980 -6.880 1.00 0.00 C ATOM 826 O GLN A 60 -2.912 -8.124 -6.125 1.00 0.00 O ATOM 827 CB GLN A 60 -5.273 -9.554 -5.558 1.00 0.00 C ATOM 828 CG GLN A 60 -5.202 -10.793 -6.454 1.00 0.00 C ATOM 829 CD GLN A 60 -4.221 -11.801 -5.853 1.00 0.00 C ATOM 830 OE1 GLN A 60 -3.042 -11.530 -5.748 1.00 0.00 O ATOM 831 NE2 GLN A 60 -4.661 -12.962 -5.453 1.00 0.00 N ATOM 0 H GLN A 60 -5.667 -8.755 -8.478 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.669 -7.452 -5.856 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.420 -9.534 -4.879 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -6.171 -9.589 -4.941 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.190 -11.243 -6.549 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -4.882 -10.512 -7.457 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -5.651 -13.190 -5.541 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.015 -13.642 -5.052 1.00 0.00 H new ATOM 840 N SER A 61 -3.675 -7.552 -8.102 1.00 0.00 N ATOM 841 CA SER A 61 -2.298 -7.233 -8.584 1.00 0.00 C ATOM 842 C SER A 61 -2.192 -5.736 -8.895 1.00 0.00 C ATOM 843 O SER A 61 -2.889 -5.219 -9.746 1.00 0.00 O ATOM 844 CB SER A 61 -2.001 -8.037 -9.850 1.00 0.00 C ATOM 845 OG SER A 61 -0.723 -7.668 -10.351 1.00 0.00 O ATOM 0 H SER A 61 -4.420 -7.410 -8.784 1.00 0.00 H new ATOM 0 HA SER A 61 -1.577 -7.493 -7.809 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.024 -9.104 -9.631 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.767 -7.849 -10.602 1.00 0.00 H new ATOM 0 HG SER A 61 -0.820 -6.917 -10.973 1.00 0.00 H new ATOM 851 N ALA A 62 -1.323 -5.036 -8.214 1.00 0.00 N ATOM 852 CA ALA A 62 -1.173 -3.577 -8.472 1.00 0.00 C ATOM 853 C ALA A 62 -0.254 -3.356 -9.676 1.00 0.00 C ATOM 854 O ALA A 62 -0.271 -2.312 -10.298 1.00 0.00 O ATOM 855 CB ALA A 62 -0.568 -2.902 -7.239 1.00 0.00 C ATOM 0 H ALA A 62 -0.711 -5.413 -7.490 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.152 -3.146 -8.682 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.458 -1.834 -7.426 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.224 -3.054 -6.382 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.409 -3.336 -7.029 1.00 0.00 H new ATOM 861 N ASP A 63 0.549 -4.327 -10.014 1.00 0.00 N ATOM 862 CA ASP A 63 1.464 -4.166 -11.180 1.00 0.00 C ATOM 863 C ASP A 63 0.895 -4.925 -12.379 1.00 0.00 C ATOM 864 O ASP A 63 -0.082 -5.638 -12.265 1.00 0.00 O ATOM 865 CB ASP A 63 2.837 -4.722 -10.830 1.00 0.00 C ATOM 866 CG ASP A 63 3.696 -3.620 -10.209 1.00 0.00 C ATOM 867 OD1 ASP A 63 3.566 -2.484 -10.633 1.00 0.00 O ATOM 868 OD2 ASP A 63 4.468 -3.930 -9.316 1.00 0.00 O ATOM 0 H ASP A 63 0.611 -5.225 -9.534 1.00 0.00 H new ATOM 0 HA ASP A 63 1.555 -3.109 -11.428 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.736 -5.554 -10.133 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.321 -5.113 -11.725 1.00 0.00 H new ATOM 873 N CYS A 64 1.495 -4.781 -13.527 1.00 0.00 N ATOM 874 CA CYS A 64 0.979 -5.499 -14.725 1.00 0.00 C ATOM 875 C CYS A 64 2.044 -6.448 -15.258 1.00 0.00 C ATOM 876 O CYS A 64 2.902 -6.064 -16.028 1.00 0.00 O ATOM 877 CB CYS A 64 0.579 -4.486 -15.795 1.00 0.00 C ATOM 878 SG CYS A 64 0.317 -5.330 -17.380 1.00 0.00 S ATOM 0 H CYS A 64 2.317 -4.199 -13.687 1.00 0.00 H new ATOM 0 HA CYS A 64 0.101 -6.084 -14.449 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.332 -3.968 -15.495 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.357 -3.729 -15.900 1.00 0.00 H new ATOM 883 N PRO A 65 1.938 -7.672 -14.821 1.00 0.00 N ATOM 884 CA PRO A 65 2.855 -8.742 -15.213 1.00 0.00 C ATOM 885 C PRO A 65 2.418 -9.340 -16.553 1.00 0.00 C ATOM 886 O PRO A 65 1.330 -9.865 -16.682 1.00 0.00 O ATOM 887 CB PRO A 65 2.695 -9.762 -14.086 1.00 0.00 C ATOM 888 CG PRO A 65 1.325 -9.495 -13.423 1.00 0.00 C ATOM 889 CD PRO A 65 0.884 -8.099 -13.878 1.00 0.00 C ATOM 0 HA PRO A 65 3.885 -8.411 -15.345 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.742 -10.778 -14.477 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.501 -9.662 -13.359 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.596 -10.248 -13.722 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.404 -9.542 -12.337 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.093 -8.128 -14.360 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.803 -7.413 -13.035 1.00 0.00 H new ATOM 897 N ARG A 66 3.250 -9.264 -17.553 1.00 0.00 N ATOM 898 CA ARG A 66 2.869 -9.829 -18.873 1.00 0.00 C ATOM 899 C ARG A 66 4.041 -9.684 -19.850 1.00 0.00 C ATOM 900 O ARG A 66 5.183 -9.885 -19.490 1.00 0.00 O ATOM 901 CB ARG A 66 1.643 -9.083 -19.408 1.00 0.00 C ATOM 902 CG ARG A 66 0.846 -10.007 -20.332 1.00 0.00 C ATOM 903 CD ARG A 66 -0.647 -9.880 -20.023 1.00 0.00 C ATOM 904 NE ARG A 66 -1.129 -11.130 -19.371 1.00 0.00 N ATOM 905 CZ ARG A 66 -2.403 -11.296 -19.141 1.00 0.00 C ATOM 906 NH1 ARG A 66 -3.004 -10.567 -18.240 1.00 0.00 N ATOM 907 NH2 ARG A 66 -3.075 -12.191 -19.810 1.00 0.00 N ATOM 0 H ARG A 66 4.175 -8.836 -17.512 1.00 0.00 H new ATOM 0 HA ARG A 66 2.626 -10.886 -18.765 1.00 0.00 H new ATOM 0 HB2 ARG A 66 1.017 -8.751 -18.580 1.00 0.00 H new ATOM 0 HB3 ARG A 66 1.955 -8.190 -19.950 1.00 0.00 H new ATOM 0 HG2 ARG A 66 1.035 -9.747 -21.374 1.00 0.00 H new ATOM 0 HG3 ARG A 66 1.169 -11.039 -20.197 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -0.822 -9.026 -19.369 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -1.205 -9.698 -20.942 1.00 0.00 H new ATOM 0 HE ARG A 66 -0.464 -11.856 -19.105 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -2.478 -9.868 -17.716 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.000 -10.697 -18.060 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -2.605 -12.761 -20.513 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -4.071 -12.321 -19.630 1.00 0.00 H new ATOM 921 N TYR A 67 3.771 -9.342 -21.082 1.00 0.00 N ATOM 922 CA TYR A 67 4.872 -9.192 -22.069 1.00 0.00 C ATOM 923 C TYR A 67 4.422 -8.267 -23.202 1.00 0.00 C ATOM 924 O TYR A 67 5.183 -7.457 -23.694 1.00 0.00 O ATOM 925 CB TYR A 67 5.242 -10.564 -22.648 1.00 0.00 C ATOM 926 CG TYR A 67 4.039 -11.478 -22.604 1.00 0.00 C ATOM 927 CD1 TYR A 67 3.058 -11.393 -23.598 1.00 0.00 C ATOM 928 CD2 TYR A 67 3.904 -12.409 -21.566 1.00 0.00 C ATOM 929 CE1 TYR A 67 1.943 -12.237 -23.556 1.00 0.00 C ATOM 930 CE2 TYR A 67 2.790 -13.253 -21.523 1.00 0.00 C ATOM 931 CZ TYR A 67 1.808 -13.168 -22.518 1.00 0.00 C ATOM 932 OH TYR A 67 0.709 -14.000 -22.476 1.00 0.00 O ATOM 0 H TYR A 67 2.835 -9.161 -21.444 1.00 0.00 H new ATOM 0 HA TYR A 67 5.742 -8.764 -21.572 1.00 0.00 H new ATOM 0 HB2 TYR A 67 5.590 -10.454 -23.675 1.00 0.00 H new ATOM 0 HB3 TYR A 67 6.063 -11.000 -22.079 1.00 0.00 H new ATOM 0 HD1 TYR A 67 3.162 -10.675 -24.398 1.00 0.00 H new ATOM 0 HD2 TYR A 67 4.661 -12.475 -20.798 1.00 0.00 H new ATOM 0 HE1 TYR A 67 1.186 -12.171 -24.324 1.00 0.00 H new ATOM 0 HE2 TYR A 67 2.687 -13.971 -20.722 1.00 0.00 H new ATOM 0 HH TYR A 67 0.771 -14.585 -21.692 1.00 0.00 H new ATOM 942 N HIS A 68 3.190 -8.379 -23.619 1.00 0.00 N ATOM 943 CA HIS A 68 2.695 -7.506 -24.719 1.00 0.00 C ATOM 944 C HIS A 68 1.451 -6.749 -24.249 1.00 0.00 C ATOM 945 O HIS A 68 0.438 -7.393 -24.032 1.00 0.00 O ATOM 946 CB HIS A 68 2.342 -8.367 -25.933 1.00 0.00 C ATOM 947 CG HIS A 68 3.597 -8.708 -26.688 1.00 0.00 C ATOM 948 ND1 HIS A 68 3.710 -9.854 -27.459 1.00 0.00 N ATOM 949 CD2 HIS A 68 4.805 -8.064 -26.795 1.00 0.00 C ATOM 950 CE1 HIS A 68 4.945 -9.865 -27.992 1.00 0.00 C ATOM 951 NE2 HIS A 68 5.655 -8.796 -27.619 1.00 0.00 N ATOM 952 OXT HIS A 68 1.531 -5.539 -24.117 1.00 0.00 O ATOM 0 H HIS A 68 2.506 -9.037 -23.245 1.00 0.00 H new ATOM 0 HA HIS A 68 3.471 -6.792 -24.994 1.00 0.00 H new ATOM 0 HB2 HIS A 68 1.839 -9.279 -25.611 1.00 0.00 H new ATOM 0 HB3 HIS A 68 1.648 -7.832 -26.582 1.00 0.00 H new ATOM 0 HD2 HIS A 68 5.057 -7.131 -26.313 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.317 -10.643 -28.642 1.00 0.00 H new ATOM 0 HE2 HIS A 68 6.613 -8.566 -27.882 1.00 0.00 H new