USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=11 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 180:sc= -0.115 USER MOD Single : A 11 ASN : amide:sc= -3.59! C(o=-3.6!,f=-14!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0716 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= -0.0666 (180deg=-0.271) USER MOD Single : A 26 GLN : amide:sc= -0.391 X(o=-0.39,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.2 K(o=-0.2,f=-1.2!) USER MOD Single : A 37 LYS NZ :NH3+ 157:sc= -0.0365 (180deg=-0.802) USER MOD Single : A 39 SER OG : rot -59:sc= -3.31! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 155:sc= -1.53 (180deg=-2.13) USER MOD Single : A 53 ASN : amide:sc= -0.264 K(o=-0.26,f=-1.4!) USER MOD Single : A 58 THR OG1 : rot 180:sc= -0.338 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS :FLIP no HD1:sc= -0.451 F(o=-1.3,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 10.562 2.991 -0.674 1.00 0.00 N ATOM 48 CA CYS A 4 9.721 4.192 -0.961 1.00 0.00 C ATOM 49 C CYS A 4 8.518 3.756 -1.803 1.00 0.00 C ATOM 50 O CYS A 4 8.374 4.153 -2.943 1.00 0.00 O ATOM 51 CB CYS A 4 10.537 5.219 -1.757 1.00 0.00 C ATOM 52 SG CYS A 4 11.303 6.445 -0.670 1.00 0.00 S ATOM 0 HA CYS A 4 9.390 4.640 -0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.310 4.706 -2.330 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.889 5.722 -2.475 1.00 0.00 H new ATOM 57 N ASP A 5 7.663 2.930 -1.256 1.00 0.00 N ATOM 58 CA ASP A 5 6.476 2.453 -2.027 1.00 0.00 C ATOM 59 C ASP A 5 5.889 3.600 -2.857 1.00 0.00 C ATOM 60 O ASP A 5 5.398 3.396 -3.949 1.00 0.00 O ATOM 61 CB ASP A 5 5.413 1.921 -1.065 1.00 0.00 C ATOM 62 CG ASP A 5 4.320 1.219 -1.870 1.00 0.00 C ATOM 63 OD1 ASP A 5 3.621 1.900 -2.602 1.00 0.00 O ATOM 64 OD2 ASP A 5 4.200 0.011 -1.741 1.00 0.00 O ATOM 0 H ASP A 5 7.736 2.565 -0.306 1.00 0.00 H new ATOM 0 HA ASP A 5 6.791 1.653 -2.698 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.862 1.227 -0.354 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.987 2.740 -0.485 1.00 0.00 H new ATOM 69 N CYS A 6 5.939 4.801 -2.353 1.00 0.00 N ATOM 70 CA CYS A 6 5.386 5.953 -3.123 1.00 0.00 C ATOM 71 C CYS A 6 6.500 6.966 -3.395 1.00 0.00 C ATOM 72 O CYS A 6 7.555 6.918 -2.794 1.00 0.00 O ATOM 73 CB CYS A 6 4.282 6.633 -2.314 1.00 0.00 C ATOM 74 SG CYS A 6 2.760 5.658 -2.420 1.00 0.00 S ATOM 0 H CYS A 6 6.337 5.036 -1.444 1.00 0.00 H new ATOM 0 HA CYS A 6 4.977 5.589 -4.066 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.590 6.733 -1.273 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.108 7.640 -2.693 1.00 0.00 H new ATOM 79 N SER A 7 6.274 7.886 -4.292 1.00 0.00 N ATOM 80 CA SER A 7 7.319 8.901 -4.596 1.00 0.00 C ATOM 81 C SER A 7 6.877 10.268 -4.067 1.00 0.00 C ATOM 82 O SER A 7 7.517 11.273 -4.306 1.00 0.00 O ATOM 83 CB SER A 7 7.527 8.979 -6.105 1.00 0.00 C ATOM 84 OG SER A 7 8.841 8.536 -6.420 1.00 0.00 O ATOM 0 H SER A 7 5.410 7.978 -4.827 1.00 0.00 H new ATOM 0 HA SER A 7 8.254 8.614 -4.115 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.790 8.362 -6.618 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.383 10.002 -6.452 1.00 0.00 H new ATOM 0 HG SER A 7 8.978 8.583 -7.389 1.00 0.00 H new ATOM 90 N SER A 8 5.785 10.317 -3.350 1.00 0.00 N ATOM 91 CA SER A 8 5.306 11.622 -2.810 1.00 0.00 C ATOM 92 C SER A 8 4.993 11.476 -1.314 1.00 0.00 C ATOM 93 O SER A 8 4.475 10.462 -0.889 1.00 0.00 O ATOM 94 CB SER A 8 4.042 12.047 -3.558 1.00 0.00 C ATOM 95 OG SER A 8 3.577 10.961 -4.348 1.00 0.00 O ATOM 0 H SER A 8 5.206 9.511 -3.116 1.00 0.00 H new ATOM 0 HA SER A 8 6.080 12.377 -2.944 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.272 12.353 -2.850 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.253 12.909 -4.191 1.00 0.00 H new ATOM 0 HG SER A 8 2.766 11.229 -4.828 1.00 0.00 H new ATOM 101 N PRO A 9 5.321 12.498 -0.559 1.00 0.00 N ATOM 102 CA PRO A 9 5.093 12.518 0.899 1.00 0.00 C ATOM 103 C PRO A 9 3.631 12.849 1.220 1.00 0.00 C ATOM 104 O PRO A 9 3.075 12.366 2.186 1.00 0.00 O ATOM 105 CB PRO A 9 6.017 13.638 1.388 1.00 0.00 C ATOM 106 CG PRO A 9 6.271 14.557 0.169 1.00 0.00 C ATOM 107 CD PRO A 9 5.952 13.724 -1.087 1.00 0.00 C ATOM 0 HA PRO A 9 5.295 11.557 1.372 1.00 0.00 H new ATOM 0 HB2 PRO A 9 5.556 14.194 2.204 1.00 0.00 H new ATOM 0 HB3 PRO A 9 6.953 13.231 1.769 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.640 15.445 0.215 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.305 14.901 0.153 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.281 14.259 -1.760 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.855 13.495 -1.653 1.00 0.00 H new ATOM 115 N GLU A 10 3.007 13.676 0.426 1.00 0.00 N ATOM 116 CA GLU A 10 1.588 14.044 0.697 1.00 0.00 C ATOM 117 C GLU A 10 0.660 12.934 0.198 1.00 0.00 C ATOM 118 O GLU A 10 -0.498 12.869 0.562 1.00 0.00 O ATOM 119 CB GLU A 10 1.255 15.348 -0.031 1.00 0.00 C ATOM 120 CG GLU A 10 1.247 15.101 -1.541 1.00 0.00 C ATOM 121 CD GLU A 10 2.386 15.886 -2.192 1.00 0.00 C ATOM 122 OE1 GLU A 10 3.324 16.224 -1.488 1.00 0.00 O ATOM 123 OE2 GLU A 10 2.302 16.137 -3.382 1.00 0.00 O ATOM 0 H GLU A 10 3.419 14.113 -0.399 1.00 0.00 H new ATOM 0 HA GLU A 10 1.449 14.175 1.770 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.283 15.720 0.293 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.989 16.114 0.219 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.361 14.037 -1.747 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.291 15.407 -1.965 1.00 0.00 H new ATOM 130 N ASN A 11 1.156 12.065 -0.636 1.00 0.00 N ATOM 131 CA ASN A 11 0.305 10.964 -1.162 1.00 0.00 C ATOM 132 C ASN A 11 -0.207 10.104 0.002 1.00 0.00 C ATOM 133 O ASN A 11 0.583 9.558 0.748 1.00 0.00 O ATOM 134 CB ASN A 11 1.141 10.090 -2.103 1.00 0.00 C ATOM 135 CG ASN A 11 0.234 9.086 -2.818 1.00 0.00 C ATOM 136 OD1 ASN A 11 -0.935 8.974 -2.503 1.00 0.00 O ATOM 137 ND2 ASN A 11 0.725 8.341 -3.773 1.00 0.00 N ATOM 0 H ASN A 11 2.117 12.070 -0.977 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.543 11.386 -1.701 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.655 10.714 -2.834 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.909 9.562 -1.538 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.128 7.667 -4.252 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.705 8.433 -4.039 1.00 0.00 H new ATOM 144 N PRO A 12 -1.511 9.999 0.121 1.00 0.00 N ATOM 145 CA PRO A 12 -2.151 9.193 1.178 1.00 0.00 C ATOM 146 C PRO A 12 -2.169 7.713 0.769 1.00 0.00 C ATOM 147 O PRO A 12 -3.165 7.030 0.910 1.00 0.00 O ATOM 148 CB PRO A 12 -3.573 9.754 1.244 1.00 0.00 C ATOM 149 CG PRO A 12 -3.843 10.423 -0.125 1.00 0.00 C ATOM 150 CD PRO A 12 -2.468 10.683 -0.772 1.00 0.00 C ATOM 0 HA PRO A 12 -1.634 9.245 2.136 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.295 8.961 1.438 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.668 10.476 2.055 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.452 9.777 -0.758 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.393 11.355 0.002 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.423 10.283 -1.785 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.256 11.750 -0.841 1.00 0.00 H new ATOM 158 N CYS A 13 -1.076 7.224 0.250 1.00 0.00 N ATOM 159 CA CYS A 13 -1.007 5.802 -0.190 1.00 0.00 C ATOM 160 C CYS A 13 0.169 5.113 0.500 1.00 0.00 C ATOM 161 O CYS A 13 0.154 3.922 0.726 1.00 0.00 O ATOM 162 CB CYS A 13 -0.782 5.770 -1.701 1.00 0.00 C ATOM 163 SG CYS A 13 -2.244 5.130 -2.554 1.00 0.00 S ATOM 0 H CYS A 13 -0.217 7.756 0.111 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.934 5.289 0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.555 6.774 -2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.082 5.146 -1.932 1.00 0.00 H new ATOM 168 N CYS A 14 1.198 5.848 0.821 1.00 0.00 N ATOM 169 CA CYS A 14 2.377 5.216 1.473 1.00 0.00 C ATOM 170 C CYS A 14 2.852 6.047 2.665 1.00 0.00 C ATOM 171 O CYS A 14 3.120 7.227 2.547 1.00 0.00 O ATOM 172 CB CYS A 14 3.516 5.129 0.461 1.00 0.00 C ATOM 173 SG CYS A 14 2.966 4.228 -1.008 1.00 0.00 S ATOM 0 H CYS A 14 1.273 6.853 0.661 1.00 0.00 H new ATOM 0 HA CYS A 14 2.089 4.225 1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.844 6.130 0.183 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.373 4.625 0.908 1.00 0.00 H new ATOM 178 N ASP A 15 2.985 5.424 3.804 1.00 0.00 N ATOM 179 CA ASP A 15 3.475 6.142 5.009 1.00 0.00 C ATOM 180 C ASP A 15 4.613 7.091 4.608 1.00 0.00 C ATOM 181 O ASP A 15 5.598 6.679 4.026 1.00 0.00 O ATOM 182 CB ASP A 15 4.000 5.110 5.996 1.00 0.00 C ATOM 183 CG ASP A 15 3.866 5.642 7.423 1.00 0.00 C ATOM 184 OD1 ASP A 15 3.855 6.852 7.584 1.00 0.00 O ATOM 185 OD2 ASP A 15 3.776 4.833 8.331 1.00 0.00 O ATOM 0 H ASP A 15 2.772 4.437 3.950 1.00 0.00 H new ATOM 0 HA ASP A 15 2.669 6.721 5.460 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.444 4.178 5.892 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.044 4.884 5.779 1.00 0.00 H new ATOM 190 N ALA A 16 4.480 8.357 4.898 1.00 0.00 N ATOM 191 CA ALA A 16 5.545 9.326 4.516 1.00 0.00 C ATOM 192 C ALA A 16 6.723 9.241 5.491 1.00 0.00 C ATOM 193 O ALA A 16 7.708 9.938 5.344 1.00 0.00 O ATOM 194 CB ALA A 16 4.972 10.744 4.542 1.00 0.00 C ATOM 0 H ALA A 16 3.679 8.762 5.383 1.00 0.00 H new ATOM 0 HA ALA A 16 5.898 9.083 3.514 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.749 11.456 4.263 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.144 10.815 3.836 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.614 10.973 5.546 1.00 0.00 H new ATOM 200 N ALA A 17 6.636 8.405 6.488 1.00 0.00 N ATOM 201 CA ALA A 17 7.759 8.300 7.465 1.00 0.00 C ATOM 202 C ALA A 17 8.641 7.097 7.119 1.00 0.00 C ATOM 203 O ALA A 17 9.824 7.084 7.393 1.00 0.00 O ATOM 204 CB ALA A 17 7.194 8.128 8.875 1.00 0.00 C ATOM 0 H ALA A 17 5.841 7.792 6.669 1.00 0.00 H new ATOM 0 HA ALA A 17 8.359 9.209 7.419 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.014 8.051 9.589 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.574 8.989 9.126 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.590 7.221 8.917 1.00 0.00 H new ATOM 210 N THR A 18 8.074 6.084 6.528 1.00 0.00 N ATOM 211 CA THR A 18 8.879 4.879 6.173 1.00 0.00 C ATOM 212 C THR A 18 8.918 4.716 4.656 1.00 0.00 C ATOM 213 O THR A 18 9.314 3.686 4.146 1.00 0.00 O ATOM 214 CB THR A 18 8.228 3.639 6.787 1.00 0.00 C ATOM 215 OG1 THR A 18 6.991 3.385 6.135 1.00 0.00 O ATOM 216 CG2 THR A 18 7.981 3.869 8.277 1.00 0.00 C ATOM 0 H THR A 18 7.087 6.036 6.274 1.00 0.00 H new ATOM 0 HA THR A 18 9.893 4.998 6.555 1.00 0.00 H new ATOM 0 HB THR A 18 8.891 2.783 6.661 1.00 0.00 H new ATOM 0 HG1 THR A 18 6.573 2.590 6.526 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.517 2.983 8.710 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.930 4.063 8.777 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.320 4.726 8.408 1.00 0.00 H new ATOM 224 N CYS A 19 8.497 5.715 3.930 1.00 0.00 N ATOM 225 CA CYS A 19 8.490 5.608 2.444 1.00 0.00 C ATOM 226 C CYS A 19 7.994 4.223 2.041 1.00 0.00 C ATOM 227 O CYS A 19 8.721 3.424 1.486 1.00 0.00 O ATOM 228 CB CYS A 19 9.888 5.820 1.879 1.00 0.00 C ATOM 229 SG CYS A 19 9.811 7.027 0.544 1.00 0.00 S ATOM 0 H CYS A 19 8.157 6.602 4.302 1.00 0.00 H new ATOM 0 HA CYS A 19 7.830 6.378 2.044 1.00 0.00 H new ATOM 0 HB2 CYS A 19 10.561 6.169 2.662 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.291 4.877 1.510 1.00 0.00 H new ATOM 234 N LYS A 20 6.764 3.932 2.325 1.00 0.00 N ATOM 235 CA LYS A 20 6.211 2.603 1.963 1.00 0.00 C ATOM 236 C LYS A 20 4.696 2.669 2.075 1.00 0.00 C ATOM 237 O LYS A 20 4.162 3.560 2.696 1.00 0.00 O ATOM 238 CB LYS A 20 6.759 1.548 2.915 1.00 0.00 C ATOM 239 CG LYS A 20 7.839 0.735 2.207 1.00 0.00 C ATOM 240 CD LYS A 20 7.258 -0.607 1.756 1.00 0.00 C ATOM 241 CE LYS A 20 7.571 -1.677 2.804 1.00 0.00 C ATOM 242 NZ LYS A 20 6.595 -1.574 3.925 1.00 0.00 N ATOM 0 H LYS A 20 6.112 4.560 2.795 1.00 0.00 H new ATOM 0 HA LYS A 20 6.496 2.337 0.945 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.172 2.025 3.804 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.955 0.892 3.249 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.218 1.286 1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.683 0.571 2.877 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.180 -0.521 1.619 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.680 -0.892 0.792 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.521 -2.668 2.354 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.586 -1.548 3.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.697 -2.398 4.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.778 -0.704 4.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.628 -1.547 3.542 1.00 0.00 H new ATOM 256 N LEU A 21 3.992 1.761 1.471 1.00 0.00 N ATOM 257 CA LEU A 21 2.508 1.823 1.552 1.00 0.00 C ATOM 258 C LEU A 21 2.071 2.078 2.980 1.00 0.00 C ATOM 259 O LEU A 21 2.854 2.057 3.908 1.00 0.00 O ATOM 260 CB LEU A 21 1.888 0.499 1.126 1.00 0.00 C ATOM 261 CG LEU A 21 1.414 0.592 -0.324 1.00 0.00 C ATOM 262 CD1 LEU A 21 0.867 -0.763 -0.775 1.00 0.00 C ATOM 263 CD2 LEU A 21 0.317 1.645 -0.432 1.00 0.00 C ATOM 0 H LEU A 21 4.372 0.985 0.929 1.00 0.00 H new ATOM 0 HA LEU A 21 2.181 2.627 0.893 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.617 -0.304 1.229 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.049 0.253 1.777 1.00 0.00 H new ATOM 0 HG LEU A 21 2.253 0.872 -0.961 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.530 -0.693 -1.809 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.652 -1.516 -0.699 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.029 -1.047 -0.139 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.022 1.712 -1.466 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.520 1.365 0.207 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.708 2.612 -0.115 1.00 0.00 H new ATOM 275 N ARG A 22 0.803 2.275 3.152 1.00 0.00 N ATOM 276 CA ARG A 22 0.256 2.484 4.504 1.00 0.00 C ATOM 277 C ARG A 22 -0.726 1.343 4.772 1.00 0.00 C ATOM 278 O ARG A 22 -1.489 0.983 3.901 1.00 0.00 O ATOM 279 CB ARG A 22 -0.480 3.825 4.567 1.00 0.00 C ATOM 280 CG ARG A 22 0.177 4.721 5.619 1.00 0.00 C ATOM 281 CD ARG A 22 -0.897 5.548 6.328 1.00 0.00 C ATOM 282 NE ARG A 22 -0.510 6.988 6.309 1.00 0.00 N ATOM 283 CZ ARG A 22 -1.401 7.899 6.031 1.00 0.00 C ATOM 284 NH1 ARG A 22 -2.047 7.856 4.896 1.00 0.00 N ATOM 285 NH2 ARG A 22 -1.647 8.854 6.886 1.00 0.00 N ATOM 0 H ARG A 22 0.114 2.300 2.400 1.00 0.00 H new ATOM 0 HA ARG A 22 1.053 2.497 5.247 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.454 4.312 3.592 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.529 3.664 4.815 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.719 4.113 6.343 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.906 5.380 5.147 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.860 5.413 5.835 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.015 5.206 7.356 1.00 0.00 H new ATOM 0 HE ARG A 22 0.451 7.260 6.513 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.854 7.110 4.228 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.744 8.568 4.679 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.142 8.888 7.772 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.344 9.566 6.668 1.00 0.00 H new ATOM 299 N PRO A 23 -0.684 0.813 5.962 1.00 0.00 N ATOM 300 CA PRO A 23 -1.573 -0.289 6.375 1.00 0.00 C ATOM 301 C PRO A 23 -3.032 0.170 6.366 1.00 0.00 C ATOM 302 O PRO A 23 -3.606 0.513 7.381 1.00 0.00 O ATOM 303 CB PRO A 23 -1.077 -0.645 7.782 1.00 0.00 C ATOM 304 CG PRO A 23 -0.302 0.595 8.282 1.00 0.00 C ATOM 305 CD PRO A 23 0.235 1.276 7.010 1.00 0.00 C ATOM 0 HA PRO A 23 -1.544 -1.150 5.708 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -1.912 -0.877 8.444 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.434 -1.525 7.759 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.952 1.266 8.843 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.511 0.308 8.949 1.00 0.00 H new ATOM 0 HD2 PRO A 23 0.226 2.362 7.101 1.00 0.00 H new ATOM 0 HD3 PRO A 23 1.264 0.982 6.801 1.00 0.00 H new ATOM 313 N GLY A 24 -3.624 0.170 5.204 1.00 0.00 N ATOM 314 CA GLY A 24 -5.040 0.593 5.053 1.00 0.00 C ATOM 315 C GLY A 24 -5.385 0.503 3.566 1.00 0.00 C ATOM 316 O GLY A 24 -6.460 0.085 3.183 1.00 0.00 O ATOM 0 H GLY A 24 -3.173 -0.113 4.334 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.697 -0.049 5.640 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.178 1.610 5.419 1.00 0.00 H new ATOM 320 N ALA A 25 -4.457 0.888 2.731 1.00 0.00 N ATOM 321 CA ALA A 25 -4.675 0.832 1.268 1.00 0.00 C ATOM 322 C ALA A 25 -4.137 -0.493 0.728 1.00 0.00 C ATOM 323 O ALA A 25 -3.948 -1.443 1.462 1.00 0.00 O ATOM 324 CB ALA A 25 -3.920 1.984 0.606 1.00 0.00 C ATOM 0 H ALA A 25 -3.544 1.244 3.012 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.740 0.913 1.051 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.076 1.949 -0.472 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.289 2.933 0.996 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.855 1.893 0.822 1.00 0.00 H new ATOM 330 N GLN A 26 -3.885 -0.564 -0.548 1.00 0.00 N ATOM 331 CA GLN A 26 -3.356 -1.828 -1.131 1.00 0.00 C ATOM 332 C GLN A 26 -2.423 -1.512 -2.305 1.00 0.00 C ATOM 333 O GLN A 26 -2.044 -2.386 -3.058 1.00 0.00 O ATOM 334 CB GLN A 26 -4.520 -2.684 -1.617 1.00 0.00 C ATOM 335 CG GLN A 26 -4.739 -3.847 -0.649 1.00 0.00 C ATOM 336 CD GLN A 26 -6.223 -3.940 -0.292 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.580 -3.975 0.868 1.00 0.00 O ATOM 338 NE2 GLN A 26 -7.110 -3.982 -1.249 1.00 0.00 N ATOM 0 H GLN A 26 -4.022 0.198 -1.213 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.796 -2.370 -0.369 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.425 -2.080 -1.687 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.313 -3.064 -2.617 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.404 -4.780 -1.103 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.145 -3.700 0.253 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.811 -3.953 -2.224 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.102 -4.044 -1.022 1.00 0.00 H new ATOM 347 N CYS A 27 -2.046 -0.273 -2.460 1.00 0.00 N ATOM 348 CA CYS A 27 -1.135 0.095 -3.579 1.00 0.00 C ATOM 349 C CYS A 27 -0.869 1.601 -3.535 1.00 0.00 C ATOM 350 O CYS A 27 -1.743 2.385 -3.224 1.00 0.00 O ATOM 351 CB CYS A 27 -1.778 -0.281 -4.916 1.00 0.00 C ATOM 352 SG CYS A 27 -3.176 0.817 -5.253 1.00 0.00 S ATOM 0 H CYS A 27 -2.330 0.501 -1.859 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.193 -0.444 -3.477 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.043 -0.206 -5.717 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.116 -1.317 -4.889 1.00 0.00 H new ATOM 357 N GLY A 28 0.333 2.010 -3.833 1.00 0.00 N ATOM 358 CA GLY A 28 0.651 3.465 -3.794 1.00 0.00 C ATOM 359 C GLY A 28 0.892 3.988 -5.206 1.00 0.00 C ATOM 360 O GLY A 28 0.852 5.177 -5.452 1.00 0.00 O ATOM 0 H GLY A 28 1.107 1.402 -4.101 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.170 4.012 -3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.535 3.635 -3.179 1.00 0.00 H new ATOM 364 N GLU A 29 1.143 3.117 -6.138 1.00 0.00 N ATOM 365 CA GLU A 29 1.387 3.583 -7.527 1.00 0.00 C ATOM 366 C GLU A 29 1.672 2.379 -8.428 1.00 0.00 C ATOM 367 O GLU A 29 2.657 1.688 -8.266 1.00 0.00 O ATOM 368 CB GLU A 29 2.585 4.533 -7.528 1.00 0.00 C ATOM 369 CG GLU A 29 3.683 3.974 -6.619 1.00 0.00 C ATOM 370 CD GLU A 29 4.941 3.700 -7.444 1.00 0.00 C ATOM 371 OE1 GLU A 29 4.835 3.668 -8.658 1.00 0.00 O ATOM 372 OE2 GLU A 29 5.991 3.527 -6.846 1.00 0.00 O ATOM 0 H GLU A 29 1.190 2.107 -6.000 1.00 0.00 H new ATOM 0 HA GLU A 29 0.508 4.106 -7.904 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.965 4.654 -8.542 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.280 5.520 -7.182 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.906 4.684 -5.822 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.342 3.055 -6.142 1.00 0.00 H new ATOM 379 N GLY A 30 0.813 2.124 -9.376 1.00 0.00 N ATOM 380 CA GLY A 30 1.026 0.969 -10.288 1.00 0.00 C ATOM 381 C GLY A 30 0.045 1.065 -11.459 1.00 0.00 C ATOM 382 O GLY A 30 -0.848 1.888 -11.465 1.00 0.00 O ATOM 0 H GLY A 30 -0.030 2.669 -9.558 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.052 0.966 -10.657 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.878 0.033 -9.750 1.00 0.00 H new ATOM 386 N LEU A 31 0.204 0.233 -12.454 1.00 0.00 N ATOM 387 CA LEU A 31 -0.722 0.289 -13.620 1.00 0.00 C ATOM 388 C LEU A 31 -2.135 -0.088 -13.173 1.00 0.00 C ATOM 389 O LEU A 31 -3.109 0.503 -13.594 1.00 0.00 O ATOM 390 CB LEU A 31 -0.248 -0.683 -14.694 1.00 0.00 C ATOM 391 CG LEU A 31 0.313 0.105 -15.879 1.00 0.00 C ATOM 392 CD1 LEU A 31 0.783 -0.864 -16.964 1.00 0.00 C ATOM 393 CD2 LEU A 31 -0.776 1.017 -16.448 1.00 0.00 C ATOM 0 H LEU A 31 0.932 -0.479 -12.509 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.731 1.300 -14.026 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.517 -1.346 -14.289 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.075 -1.313 -15.021 1.00 0.00 H new ATOM 0 HG LEU A 31 1.156 0.709 -15.544 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.182 -0.300 -17.807 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.560 -1.513 -16.561 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.058 -1.471 -17.299 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.376 1.578 -17.292 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.620 0.412 -16.781 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.109 1.711 -15.676 1.00 0.00 H new ATOM 405 N CYS A 32 -2.256 -1.069 -12.319 1.00 0.00 N ATOM 406 CA CYS A 32 -3.609 -1.481 -11.843 1.00 0.00 C ATOM 407 C CYS A 32 -3.785 -1.045 -10.386 1.00 0.00 C ATOM 408 O CYS A 32 -4.194 -1.817 -9.542 1.00 0.00 O ATOM 409 CB CYS A 32 -3.785 -3.011 -11.938 1.00 0.00 C ATOM 410 SG CYS A 32 -2.328 -3.795 -12.687 1.00 0.00 S ATOM 0 H CYS A 32 -1.478 -1.602 -11.931 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.359 -1.005 -12.475 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.951 -3.423 -10.943 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.670 -3.242 -12.531 1.00 0.00 H new ATOM 415 N CYS A 33 -3.482 0.189 -10.084 1.00 0.00 N ATOM 416 CA CYS A 33 -3.635 0.674 -8.682 1.00 0.00 C ATOM 417 C CYS A 33 -4.596 1.866 -8.662 1.00 0.00 C ATOM 418 O CYS A 33 -4.313 2.916 -9.205 1.00 0.00 O ATOM 419 CB CYS A 33 -2.263 1.097 -8.134 1.00 0.00 C ATOM 420 SG CYS A 33 -2.469 2.105 -6.639 1.00 0.00 S ATOM 0 H CYS A 33 -3.135 0.882 -10.747 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.038 -0.124 -8.058 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.666 0.214 -7.907 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.720 1.663 -8.891 1.00 0.00 H new ATOM 425 N GLU A 34 -5.731 1.710 -8.038 1.00 0.00 N ATOM 426 CA GLU A 34 -6.714 2.827 -7.979 1.00 0.00 C ATOM 427 C GLU A 34 -6.410 3.714 -6.772 1.00 0.00 C ATOM 428 O GLU A 34 -5.312 3.720 -6.251 1.00 0.00 O ATOM 429 CB GLU A 34 -8.127 2.256 -7.853 1.00 0.00 C ATOM 430 CG GLU A 34 -8.305 1.634 -6.466 1.00 0.00 C ATOM 431 CD GLU A 34 -9.434 2.354 -5.728 1.00 0.00 C ATOM 432 OE1 GLU A 34 -10.581 2.133 -6.080 1.00 0.00 O ATOM 433 OE2 GLU A 34 -9.134 3.114 -4.823 1.00 0.00 O ATOM 0 H GLU A 34 -6.020 0.854 -7.565 1.00 0.00 H new ATOM 0 HA GLU A 34 -6.643 3.421 -8.890 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.864 3.044 -8.007 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.297 1.505 -8.624 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -8.535 0.572 -6.558 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -7.377 1.711 -5.899 1.00 0.00 H new ATOM 440 N GLN A 35 -7.376 4.468 -6.327 1.00 0.00 N ATOM 441 CA GLN A 35 -7.145 5.365 -5.163 1.00 0.00 C ATOM 442 C GLN A 35 -6.692 4.537 -3.959 1.00 0.00 C ATOM 443 O GLN A 35 -7.491 4.041 -3.192 1.00 0.00 O ATOM 444 CB GLN A 35 -8.445 6.095 -4.818 1.00 0.00 C ATOM 445 CG GLN A 35 -8.896 6.927 -6.021 1.00 0.00 C ATOM 446 CD GLN A 35 -10.423 6.913 -6.111 1.00 0.00 C ATOM 447 OE1 GLN A 35 -11.049 5.905 -5.851 1.00 0.00 O ATOM 448 NE2 GLN A 35 -11.052 7.998 -6.472 1.00 0.00 N ATOM 0 H GLN A 35 -8.317 4.501 -6.720 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.373 6.092 -5.414 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -9.218 5.376 -4.549 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.294 6.740 -3.952 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -8.537 7.951 -5.923 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -8.464 6.524 -6.937 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -10.526 8.844 -6.690 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -12.070 8.000 -6.536 1.00 0.00 H new ATOM 457 N CYS A 36 -5.406 4.386 -3.797 1.00 0.00 N ATOM 458 CA CYS A 36 -4.880 3.592 -2.653 1.00 0.00 C ATOM 459 C CYS A 36 -5.712 2.320 -2.484 1.00 0.00 C ATOM 460 O CYS A 36 -6.111 1.964 -1.393 1.00 0.00 O ATOM 461 CB CYS A 36 -4.933 4.434 -1.370 1.00 0.00 C ATOM 462 SG CYS A 36 -3.824 5.859 -1.531 1.00 0.00 S ATOM 0 H CYS A 36 -4.694 4.781 -4.412 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.845 3.314 -2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.953 4.773 -1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.640 3.828 -0.513 1.00 0.00 H new ATOM 467 N LYS A 37 -5.966 1.628 -3.562 1.00 0.00 N ATOM 468 CA LYS A 37 -6.762 0.368 -3.475 1.00 0.00 C ATOM 469 C LYS A 37 -6.399 -0.541 -4.652 1.00 0.00 C ATOM 470 O LYS A 37 -6.283 -0.098 -5.776 1.00 0.00 O ATOM 471 CB LYS A 37 -8.255 0.697 -3.524 1.00 0.00 C ATOM 472 CG LYS A 37 -8.982 -0.067 -2.415 1.00 0.00 C ATOM 473 CD LYS A 37 -8.398 0.325 -1.056 1.00 0.00 C ATOM 474 CE LYS A 37 -9.424 0.044 0.042 1.00 0.00 C ATOM 475 NZ LYS A 37 -10.142 -1.227 -0.259 1.00 0.00 N ATOM 0 H LYS A 37 -5.657 1.881 -4.501 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.537 -0.140 -2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.406 1.769 -3.401 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.666 0.427 -4.497 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.048 0.158 -2.443 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.879 -1.141 -2.571 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.483 -0.237 -0.866 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.129 1.381 -1.055 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.926 -0.028 1.009 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.135 0.868 0.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.533 -1.621 0.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.915 -1.039 -0.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.479 -1.909 -0.679 1.00 0.00 H new ATOM 489 N PHE A 38 -6.218 -1.811 -4.404 1.00 0.00 N ATOM 490 CA PHE A 38 -5.862 -2.742 -5.513 1.00 0.00 C ATOM 491 C PHE A 38 -6.898 -2.632 -6.630 1.00 0.00 C ATOM 492 O PHE A 38 -8.039 -3.016 -6.467 1.00 0.00 O ATOM 493 CB PHE A 38 -5.845 -4.182 -4.994 1.00 0.00 C ATOM 494 CG PHE A 38 -4.435 -4.573 -4.621 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.372 -4.257 -5.475 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.189 -5.254 -3.422 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.064 -4.620 -5.132 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.880 -5.619 -3.079 1.00 0.00 C ATOM 499 CZ PHE A 38 -1.818 -5.301 -3.934 1.00 0.00 C ATOM 0 H PHE A 38 -6.301 -2.243 -3.484 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.876 -2.476 -5.895 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.499 -4.274 -4.127 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.230 -4.858 -5.757 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.561 -3.732 -6.400 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.008 -5.498 -2.762 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.245 -4.375 -5.792 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.691 -6.146 -2.155 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.809 -5.581 -3.669 1.00 0.00 H new ATOM 509 N SER A 39 -6.514 -2.125 -7.770 1.00 0.00 N ATOM 510 CA SER A 39 -7.491 -2.014 -8.886 1.00 0.00 C ATOM 511 C SER A 39 -8.231 -3.344 -9.011 1.00 0.00 C ATOM 512 O SER A 39 -7.834 -4.338 -8.437 1.00 0.00 O ATOM 513 CB SER A 39 -6.754 -1.713 -10.191 1.00 0.00 C ATOM 514 OG SER A 39 -6.005 -2.857 -10.582 1.00 0.00 O ATOM 0 H SER A 39 -5.574 -1.786 -7.974 1.00 0.00 H new ATOM 0 HA SER A 39 -8.196 -1.207 -8.686 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.467 -1.446 -10.971 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.091 -0.858 -10.059 1.00 0.00 H new ATOM 0 HG SER A 39 -5.361 -3.083 -9.878 1.00 0.00 H new ATOM 520 N ARG A 40 -9.301 -3.380 -9.750 1.00 0.00 N ATOM 521 CA ARG A 40 -10.046 -4.653 -9.893 1.00 0.00 C ATOM 522 C ARG A 40 -9.427 -5.481 -11.016 1.00 0.00 C ATOM 523 O ARG A 40 -8.934 -4.952 -11.992 1.00 0.00 O ATOM 524 CB ARG A 40 -11.504 -4.363 -10.220 1.00 0.00 C ATOM 525 CG ARG A 40 -12.151 -3.609 -9.059 1.00 0.00 C ATOM 526 CD ARG A 40 -13.054 -2.505 -9.610 1.00 0.00 C ATOM 527 NE ARG A 40 -14.479 -2.923 -9.489 1.00 0.00 N ATOM 528 CZ ARG A 40 -15.358 -2.499 -10.356 1.00 0.00 C ATOM 529 NH1 ARG A 40 -15.064 -1.509 -11.152 1.00 0.00 N ATOM 530 NH2 ARG A 40 -16.532 -3.066 -10.424 1.00 0.00 N ATOM 0 H ARG A 40 -9.689 -2.586 -10.258 1.00 0.00 H new ATOM 0 HA ARG A 40 -9.992 -5.209 -8.957 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -11.571 -3.772 -11.133 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.038 -5.295 -10.404 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.732 -4.296 -8.444 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -11.382 -3.179 -8.417 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -12.888 -1.577 -9.062 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -12.809 -2.307 -10.654 1.00 0.00 H new ATOM 0 HE ARG A 40 -14.767 -3.540 -8.730 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -14.147 -1.066 -11.097 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -15.751 -1.178 -11.829 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -16.762 -3.840 -9.800 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -17.220 -2.735 -11.101 1.00 0.00 H new ATOM 544 N ALA A 41 -9.450 -6.777 -10.885 1.00 0.00 N ATOM 545 CA ALA A 41 -8.867 -7.637 -11.947 1.00 0.00 C ATOM 546 C ALA A 41 -9.503 -7.277 -13.286 1.00 0.00 C ATOM 547 O ALA A 41 -10.204 -6.291 -13.404 1.00 0.00 O ATOM 548 CB ALA A 41 -9.143 -9.108 -11.628 1.00 0.00 C ATOM 0 H ALA A 41 -9.847 -7.276 -10.089 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.790 -7.478 -11.997 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.714 -9.736 -12.409 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.693 -9.363 -10.669 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.219 -9.274 -11.579 1.00 0.00 H new ATOM 554 N GLY A 42 -9.263 -8.056 -14.301 1.00 0.00 N ATOM 555 CA GLY A 42 -9.857 -7.729 -15.622 1.00 0.00 C ATOM 556 C GLY A 42 -9.613 -6.248 -15.910 1.00 0.00 C ATOM 557 O GLY A 42 -10.345 -5.617 -16.645 1.00 0.00 O ATOM 0 H GLY A 42 -8.687 -8.897 -14.273 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.409 -8.345 -16.402 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.926 -7.944 -15.620 1.00 0.00 H new ATOM 561 N LYS A 43 -8.584 -5.687 -15.330 1.00 0.00 N ATOM 562 CA LYS A 43 -8.294 -4.247 -15.567 1.00 0.00 C ATOM 563 C LYS A 43 -7.336 -4.120 -16.755 1.00 0.00 C ATOM 564 O LYS A 43 -6.299 -4.743 -16.796 1.00 0.00 O ATOM 565 CB LYS A 43 -7.668 -3.639 -14.302 1.00 0.00 C ATOM 566 CG LYS A 43 -6.904 -2.353 -14.644 1.00 0.00 C ATOM 567 CD LYS A 43 -7.896 -1.242 -14.990 1.00 0.00 C ATOM 568 CE LYS A 43 -7.460 0.059 -14.314 1.00 0.00 C ATOM 569 NZ LYS A 43 -6.301 0.639 -15.050 1.00 0.00 N ATOM 0 H LYS A 43 -7.935 -6.165 -14.705 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.215 -3.709 -15.794 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.448 -3.422 -13.572 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.992 -4.359 -13.842 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.285 -2.051 -13.800 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.233 -2.530 -15.485 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -7.943 -1.105 -16.070 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.897 -1.518 -14.660 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.287 0.769 -14.300 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.186 -0.132 -13.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.005 1.523 -14.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.511 -0.037 -15.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.577 0.836 -16.033 1.00 0.00 H new ATOM 583 N ILE A 44 -7.672 -3.316 -17.723 1.00 0.00 N ATOM 584 CA ILE A 44 -6.776 -3.173 -18.904 1.00 0.00 C ATOM 585 C ILE A 44 -5.590 -2.282 -18.538 1.00 0.00 C ATOM 586 O ILE A 44 -5.653 -1.070 -18.603 1.00 0.00 O ATOM 587 CB ILE A 44 -7.563 -2.549 -20.057 1.00 0.00 C ATOM 588 CG1 ILE A 44 -6.604 -2.109 -21.168 1.00 0.00 C ATOM 589 CG2 ILE A 44 -8.336 -1.341 -19.540 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.104 -3.340 -21.926 1.00 0.00 C ATOM 0 H ILE A 44 -8.523 -2.754 -17.749 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.404 -4.151 -19.208 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.258 -3.285 -20.461 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -7.111 -1.428 -21.852 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -5.762 -1.564 -20.742 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -8.899 -0.892 -20.358 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -9.024 -1.658 -18.757 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -7.638 -0.608 -19.135 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.422 -3.028 -22.717 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.582 -4.004 -21.237 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.952 -3.866 -22.365 1.00 0.00 H new ATOM 602 N CYS A 45 -4.506 -2.893 -18.147 1.00 0.00 N ATOM 603 CA CYS A 45 -3.289 -2.120 -17.762 1.00 0.00 C ATOM 604 C CYS A 45 -2.534 -1.683 -19.018 1.00 0.00 C ATOM 605 O CYS A 45 -1.684 -0.818 -18.971 1.00 0.00 O ATOM 606 CB CYS A 45 -2.377 -3.004 -16.909 1.00 0.00 C ATOM 607 SG CYS A 45 -2.190 -4.629 -17.689 1.00 0.00 S ATOM 0 H CYS A 45 -4.409 -3.906 -18.077 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.587 -1.239 -17.194 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.401 -2.531 -16.794 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.796 -3.117 -15.909 1.00 0.00 H new ATOM 612 N ARG A 46 -2.835 -2.273 -20.140 1.00 0.00 N ATOM 613 CA ARG A 46 -2.127 -1.886 -21.393 1.00 0.00 C ATOM 614 C ARG A 46 -2.917 -2.384 -22.604 1.00 0.00 C ATOM 615 O ARG A 46 -2.958 -3.565 -22.888 1.00 0.00 O ATOM 616 CB ARG A 46 -0.731 -2.512 -21.401 1.00 0.00 C ATOM 617 CG ARG A 46 0.320 -1.421 -21.191 1.00 0.00 C ATOM 618 CD ARG A 46 1.576 -2.033 -20.566 1.00 0.00 C ATOM 619 NE ARG A 46 2.144 -3.056 -21.488 1.00 0.00 N ATOM 620 CZ ARG A 46 3.346 -3.521 -21.285 1.00 0.00 C ATOM 621 NH1 ARG A 46 3.538 -4.479 -20.420 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.357 -3.029 -21.949 1.00 0.00 N ATOM 0 H ARG A 46 -3.538 -3.004 -20.245 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.041 -0.800 -21.441 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.653 -3.263 -20.614 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.556 -3.023 -22.348 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.567 -0.951 -22.143 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.077 -0.639 -20.544 1.00 0.00 H new ATOM 0 HD2 ARG A 46 2.314 -1.255 -20.371 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.332 -2.489 -19.606 1.00 0.00 H new ATOM 0 HE ARG A 46 1.593 -3.393 -22.278 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.748 -4.865 -19.902 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.478 -4.842 -20.262 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.207 -2.281 -22.626 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.297 -3.392 -21.790 1.00 0.00 H new ATOM 636 N ILE A 47 -3.546 -1.492 -23.321 1.00 0.00 N ATOM 637 CA ILE A 47 -4.331 -1.917 -24.514 1.00 0.00 C ATOM 638 C ILE A 47 -3.369 -2.318 -25.633 1.00 0.00 C ATOM 639 O ILE A 47 -2.612 -1.512 -26.134 1.00 0.00 O ATOM 640 CB ILE A 47 -5.213 -0.757 -24.984 1.00 0.00 C ATOM 641 CG1 ILE A 47 -5.974 -1.177 -26.242 1.00 0.00 C ATOM 642 CG2 ILE A 47 -4.340 0.458 -25.300 1.00 0.00 C ATOM 643 CD1 ILE A 47 -6.898 -2.351 -25.910 1.00 0.00 C ATOM 0 H ILE A 47 -3.550 -0.490 -23.132 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.962 -2.767 -24.255 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.921 -0.498 -24.197 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -6.556 -0.339 -26.625 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.273 -1.462 -27.026 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -4.970 1.282 -25.634 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.796 0.758 -24.404 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.631 0.202 -26.087 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.441 -2.651 -26.806 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.304 -3.190 -25.547 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -7.608 -2.049 -25.140 1.00 0.00 H new ATOM 655 N ALA A 48 -3.389 -3.563 -26.027 1.00 0.00 N ATOM 656 CA ALA A 48 -2.470 -4.016 -27.110 1.00 0.00 C ATOM 657 C ALA A 48 -2.561 -3.058 -28.298 1.00 0.00 C ATOM 658 O ALA A 48 -3.533 -2.348 -28.466 1.00 0.00 O ATOM 659 CB ALA A 48 -2.864 -5.422 -27.562 1.00 0.00 C ATOM 0 H ALA A 48 -4.001 -4.285 -25.646 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.448 -4.028 -26.731 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.191 -5.752 -28.354 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.795 -6.108 -26.718 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.887 -5.410 -27.937 1.00 0.00 H new ATOM 665 N LYS A 49 -1.554 -3.037 -29.126 1.00 0.00 N ATOM 666 CA LYS A 49 -1.575 -2.129 -30.305 1.00 0.00 C ATOM 667 C LYS A 49 -1.486 -2.950 -31.586 1.00 0.00 C ATOM 668 O LYS A 49 -2.370 -2.930 -32.419 1.00 0.00 O ATOM 669 CB LYS A 49 -0.391 -1.175 -30.230 1.00 0.00 C ATOM 670 CG LYS A 49 -0.133 -0.787 -28.773 1.00 0.00 C ATOM 671 CD LYS A 49 0.046 0.728 -28.672 1.00 0.00 C ATOM 672 CE LYS A 49 -1.306 1.415 -28.866 1.00 0.00 C ATOM 673 NZ LYS A 49 -2.236 0.998 -27.779 1.00 0.00 N ATOM 0 H LYS A 49 -0.716 -3.611 -29.036 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.504 -1.559 -30.306 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.496 -1.647 -30.653 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.592 -0.283 -30.824 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.966 -1.108 -28.147 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.758 -1.294 -28.403 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.464 0.992 -27.700 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.753 1.073 -29.427 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -1.180 2.498 -28.856 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -1.724 1.151 -29.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -2.961 1.731 -27.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -2.694 0.101 -28.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -1.702 0.871 -26.895 1.00 0.00 H new ATOM 687 N GLY A 50 -0.419 -3.664 -31.744 1.00 0.00 N ATOM 688 CA GLY A 50 -0.238 -4.493 -32.968 1.00 0.00 C ATOM 689 C GLY A 50 -1.376 -5.512 -33.078 1.00 0.00 C ATOM 690 O GLY A 50 -2.525 -5.157 -33.255 1.00 0.00 O ATOM 0 H GLY A 50 0.348 -3.714 -31.073 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -0.223 -3.855 -33.851 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.722 -5.009 -32.930 1.00 0.00 H new ATOM 694 N ASP A 51 -1.064 -6.775 -32.975 1.00 0.00 N ATOM 695 CA ASP A 51 -2.117 -7.818 -33.074 1.00 0.00 C ATOM 696 C ASP A 51 -1.915 -8.852 -31.969 1.00 0.00 C ATOM 697 O ASP A 51 -0.977 -9.624 -31.988 1.00 0.00 O ATOM 698 CB ASP A 51 -2.033 -8.505 -34.434 1.00 0.00 C ATOM 699 CG ASP A 51 -3.421 -8.539 -35.077 1.00 0.00 C ATOM 700 OD1 ASP A 51 -4.198 -9.407 -34.715 1.00 0.00 O ATOM 701 OD2 ASP A 51 -3.683 -7.695 -35.919 1.00 0.00 O ATOM 0 H ASP A 51 -0.119 -7.128 -32.826 1.00 0.00 H new ATOM 0 HA ASP A 51 -3.097 -7.353 -32.964 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -1.335 -7.972 -35.080 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -1.650 -9.519 -34.318 1.00 0.00 H new ATOM 706 N TRP A 52 -2.791 -8.873 -31.002 1.00 0.00 N ATOM 707 CA TRP A 52 -2.656 -9.856 -29.886 1.00 0.00 C ATOM 708 C TRP A 52 -3.813 -9.662 -28.905 1.00 0.00 C ATOM 709 O TRP A 52 -4.774 -8.976 -29.191 1.00 0.00 O ATOM 710 CB TRP A 52 -1.322 -9.658 -29.147 1.00 0.00 C ATOM 711 CG TRP A 52 -0.708 -8.338 -29.508 1.00 0.00 C ATOM 712 CD1 TRP A 52 -1.352 -7.150 -29.488 1.00 0.00 C ATOM 713 CD2 TRP A 52 0.656 -8.058 -29.942 1.00 0.00 C ATOM 714 NE1 TRP A 52 -0.472 -6.158 -29.882 1.00 0.00 N ATOM 715 CE2 TRP A 52 0.777 -6.667 -30.172 1.00 0.00 C ATOM 716 CE3 TRP A 52 1.788 -8.867 -30.156 1.00 0.00 C ATOM 717 CZ2 TRP A 52 1.977 -6.099 -30.599 1.00 0.00 C ATOM 718 CZ3 TRP A 52 2.997 -8.297 -30.586 1.00 0.00 C ATOM 719 CH2 TRP A 52 3.092 -6.916 -30.807 1.00 0.00 C ATOM 0 H TRP A 52 -3.597 -8.251 -30.935 1.00 0.00 H new ATOM 0 HA TRP A 52 -2.679 -10.864 -30.299 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.486 -9.706 -28.070 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.636 -10.466 -29.402 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.385 -7.000 -29.210 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.717 -5.170 -29.950 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.726 -9.932 -29.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.044 -5.034 -30.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.859 -8.927 -30.748 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.025 -6.484 -31.137 1.00 0.00 H new ATOM 730 N ASN A 53 -3.729 -10.258 -27.747 1.00 0.00 N ATOM 731 CA ASN A 53 -4.825 -10.104 -26.750 1.00 0.00 C ATOM 732 C ASN A 53 -4.543 -8.886 -25.869 1.00 0.00 C ATOM 733 O ASN A 53 -3.427 -8.412 -25.787 1.00 0.00 O ATOM 734 CB ASN A 53 -4.903 -11.360 -25.877 1.00 0.00 C ATOM 735 CG ASN A 53 -6.239 -12.067 -26.117 1.00 0.00 C ATOM 736 OD1 ASN A 53 -6.804 -11.975 -27.188 1.00 0.00 O ATOM 737 ND2 ASN A 53 -6.771 -12.774 -25.157 1.00 0.00 N ATOM 0 H ASN A 53 -2.949 -10.844 -27.449 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.773 -9.965 -27.270 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.077 -12.031 -26.112 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -4.806 -11.091 -24.825 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -7.661 -13.249 -25.307 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -6.296 -12.851 -24.257 1.00 0.00 H new ATOM 744 N ASP A 54 -5.547 -8.372 -25.213 1.00 0.00 N ATOM 745 CA ASP A 54 -5.337 -7.183 -24.341 1.00 0.00 C ATOM 746 C ASP A 54 -4.597 -7.605 -23.071 1.00 0.00 C ATOM 747 O ASP A 54 -4.225 -8.751 -22.909 1.00 0.00 O ATOM 748 CB ASP A 54 -6.693 -6.583 -23.963 1.00 0.00 C ATOM 749 CG ASP A 54 -7.654 -7.704 -23.569 1.00 0.00 C ATOM 750 OD1 ASP A 54 -7.298 -8.486 -22.703 1.00 0.00 O ATOM 751 OD2 ASP A 54 -8.732 -7.763 -24.139 1.00 0.00 O ATOM 0 H ASP A 54 -6.504 -8.724 -25.243 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.746 -6.440 -24.877 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -6.575 -5.883 -23.136 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -7.100 -6.019 -24.802 1.00 0.00 H new ATOM 756 N ASP A 55 -4.382 -6.688 -22.169 1.00 0.00 N ATOM 757 CA ASP A 55 -3.668 -7.034 -20.909 1.00 0.00 C ATOM 758 C ASP A 55 -4.568 -6.716 -19.712 1.00 0.00 C ATOM 759 O ASP A 55 -4.913 -5.578 -19.468 1.00 0.00 O ATOM 760 CB ASP A 55 -2.383 -6.217 -20.817 1.00 0.00 C ATOM 761 CG ASP A 55 -1.198 -7.153 -20.569 1.00 0.00 C ATOM 762 OD1 ASP A 55 -1.119 -8.168 -21.240 1.00 0.00 O ATOM 763 OD2 ASP A 55 -0.390 -6.837 -19.711 1.00 0.00 O ATOM 0 H ASP A 55 -4.670 -5.713 -22.250 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.423 -8.096 -20.905 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.230 -5.656 -21.739 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.460 -5.489 -20.010 1.00 0.00 H new ATOM 768 N ARG A 56 -4.952 -7.715 -18.967 1.00 0.00 N ATOM 769 CA ARG A 56 -5.832 -7.481 -17.791 1.00 0.00 C ATOM 770 C ARG A 56 -5.032 -7.657 -16.501 1.00 0.00 C ATOM 771 O ARG A 56 -4.102 -8.437 -16.437 1.00 0.00 O ATOM 772 CB ARG A 56 -6.972 -8.489 -17.814 1.00 0.00 C ATOM 773 CG ARG A 56 -7.717 -8.392 -19.147 1.00 0.00 C ATOM 774 CD ARG A 56 -9.007 -7.596 -18.951 1.00 0.00 C ATOM 775 NE ARG A 56 -10.181 -8.475 -19.211 1.00 0.00 N ATOM 776 CZ ARG A 56 -10.177 -9.284 -20.234 1.00 0.00 C ATOM 777 NH1 ARG A 56 -9.795 -8.853 -21.405 1.00 0.00 N ATOM 778 NH2 ARG A 56 -10.554 -10.525 -20.087 1.00 0.00 N ATOM 0 H ARG A 56 -4.692 -8.689 -19.124 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.229 -6.467 -17.833 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.582 -9.497 -17.677 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -7.657 -8.297 -16.988 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -7.088 -7.908 -19.894 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.946 -9.390 -19.522 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.053 -7.202 -17.936 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -9.024 -6.740 -19.626 1.00 0.00 H new ATOM 0 HE ARG A 56 -10.989 -8.444 -18.589 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -9.500 -7.884 -21.520 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -9.792 -9.486 -22.205 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -10.852 -10.862 -19.172 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -10.551 -11.157 -20.887 1.00 0.00 H new ATOM 792 N CYS A 57 -5.400 -6.958 -15.465 1.00 0.00 N ATOM 793 CA CYS A 57 -4.679 -7.106 -14.172 1.00 0.00 C ATOM 794 C CYS A 57 -5.518 -7.997 -13.270 1.00 0.00 C ATOM 795 O CYS A 57 -6.690 -8.205 -13.525 1.00 0.00 O ATOM 796 CB CYS A 57 -4.502 -5.742 -13.499 1.00 0.00 C ATOM 797 SG CYS A 57 -3.072 -4.893 -14.212 1.00 0.00 S ATOM 0 H CYS A 57 -6.170 -6.289 -15.458 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.694 -7.538 -14.347 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.400 -5.139 -13.635 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.363 -5.870 -12.426 1.00 0.00 H new ATOM 802 N THR A 58 -4.941 -8.518 -12.222 1.00 0.00 N ATOM 803 CA THR A 58 -5.718 -9.392 -11.299 1.00 0.00 C ATOM 804 C THR A 58 -6.429 -8.520 -10.263 1.00 0.00 C ATOM 805 O THR A 58 -6.261 -7.318 -10.230 1.00 0.00 O ATOM 806 CB THR A 58 -4.771 -10.362 -10.587 1.00 0.00 C ATOM 807 OG1 THR A 58 -4.081 -9.674 -9.554 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.764 -10.927 -11.590 1.00 0.00 C ATOM 0 H THR A 58 -3.964 -8.376 -11.965 1.00 0.00 H new ATOM 0 HA THR A 58 -6.453 -9.962 -11.868 1.00 0.00 H new ATOM 0 HB THR A 58 -5.347 -11.181 -10.156 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.476 -10.294 -9.096 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.091 -11.617 -11.081 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.296 -11.456 -12.381 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.186 -10.111 -12.024 1.00 0.00 H new ATOM 816 N GLY A 59 -7.222 -9.115 -9.416 1.00 0.00 N ATOM 817 CA GLY A 59 -7.940 -8.317 -8.384 1.00 0.00 C ATOM 818 C GLY A 59 -7.057 -8.177 -7.144 1.00 0.00 C ATOM 819 O GLY A 59 -7.515 -7.793 -6.085 1.00 0.00 O ATOM 0 H GLY A 59 -7.404 -10.118 -9.394 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.190 -7.332 -8.779 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.880 -8.803 -8.122 1.00 0.00 H new ATOM 823 N GLN A 60 -5.796 -8.488 -7.262 1.00 0.00 N ATOM 824 CA GLN A 60 -4.889 -8.375 -6.086 1.00 0.00 C ATOM 825 C GLN A 60 -3.506 -7.901 -6.544 1.00 0.00 C ATOM 826 O GLN A 60 -2.529 -8.035 -5.833 1.00 0.00 O ATOM 827 CB GLN A 60 -4.764 -9.741 -5.408 1.00 0.00 C ATOM 828 CG GLN A 60 -6.034 -10.028 -4.605 1.00 0.00 C ATOM 829 CD GLN A 60 -5.935 -11.416 -3.970 1.00 0.00 C ATOM 830 OE1 GLN A 60 -5.595 -12.377 -4.632 1.00 0.00 O ATOM 831 NE2 GLN A 60 -6.219 -11.562 -2.704 1.00 0.00 N ATOM 0 H GLN A 60 -5.355 -8.815 -8.121 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.300 -7.654 -5.380 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -4.611 -10.518 -6.157 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.894 -9.755 -4.751 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.166 -9.271 -3.832 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.907 -9.976 -5.255 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -6.504 -10.755 -2.149 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -6.156 -12.483 -2.270 1.00 0.00 H new ATOM 840 N SER A 61 -3.413 -7.347 -7.722 1.00 0.00 N ATOM 841 CA SER A 61 -2.090 -6.866 -8.215 1.00 0.00 C ATOM 842 C SER A 61 -2.160 -5.358 -8.474 1.00 0.00 C ATOM 843 O SER A 61 -3.179 -4.835 -8.875 1.00 0.00 O ATOM 844 CB SER A 61 -1.734 -7.589 -9.514 1.00 0.00 C ATOM 845 OG SER A 61 -0.336 -7.479 -9.745 1.00 0.00 O ATOM 0 H SER A 61 -4.194 -7.207 -8.363 1.00 0.00 H new ATOM 0 HA SER A 61 -1.327 -7.072 -7.464 1.00 0.00 H new ATOM 0 HB2 SER A 61 -2.022 -8.638 -9.450 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.287 -7.156 -10.348 1.00 0.00 H new ATOM 0 HG SER A 61 -0.104 -7.943 -10.576 1.00 0.00 H new ATOM 851 N ALA A 62 -1.082 -4.655 -8.248 1.00 0.00 N ATOM 852 CA ALA A 62 -1.092 -3.182 -8.484 1.00 0.00 C ATOM 853 C ALA A 62 -0.260 -2.860 -9.726 1.00 0.00 C ATOM 854 O ALA A 62 -0.299 -1.762 -10.245 1.00 0.00 O ATOM 855 CB ALA A 62 -0.497 -2.465 -7.272 1.00 0.00 C ATOM 0 H ALA A 62 -0.198 -5.036 -7.911 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.118 -2.846 -8.635 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.505 -1.389 -7.446 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.090 -2.694 -6.387 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.529 -2.800 -7.118 1.00 0.00 H new ATOM 861 N ASP A 63 0.491 -3.811 -10.210 1.00 0.00 N ATOM 862 CA ASP A 63 1.322 -3.561 -11.420 1.00 0.00 C ATOM 863 C ASP A 63 0.816 -4.435 -12.568 1.00 0.00 C ATOM 864 O ASP A 63 -0.041 -5.276 -12.387 1.00 0.00 O ATOM 865 CB ASP A 63 2.778 -3.903 -11.122 1.00 0.00 C ATOM 866 CG ASP A 63 3.100 -3.550 -9.670 1.00 0.00 C ATOM 867 OD1 ASP A 63 3.371 -2.388 -9.409 1.00 0.00 O ATOM 868 OD2 ASP A 63 3.072 -4.446 -8.842 1.00 0.00 O ATOM 0 H ASP A 63 0.565 -4.750 -9.819 1.00 0.00 H new ATOM 0 HA ASP A 63 1.250 -2.510 -11.700 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.956 -4.964 -11.297 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.436 -3.354 -11.795 1.00 0.00 H new ATOM 873 N CYS A 64 1.330 -4.238 -13.749 1.00 0.00 N ATOM 874 CA CYS A 64 0.866 -5.056 -14.903 1.00 0.00 C ATOM 875 C CYS A 64 2.045 -5.796 -15.528 1.00 0.00 C ATOM 876 O CYS A 64 3.045 -5.197 -15.872 1.00 0.00 O ATOM 877 CB CYS A 64 0.217 -4.139 -15.940 1.00 0.00 C ATOM 878 SG CYS A 64 -0.250 -5.105 -17.395 1.00 0.00 S ATOM 0 H CYS A 64 2.049 -3.548 -13.965 1.00 0.00 H new ATOM 0 HA CYS A 64 0.137 -5.790 -14.558 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.662 -3.656 -15.514 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.910 -3.347 -16.224 1.00 0.00 H new ATOM 883 N PRO A 65 1.886 -7.089 -15.653 1.00 0.00 N ATOM 884 CA PRO A 65 2.914 -7.961 -16.227 1.00 0.00 C ATOM 885 C PRO A 65 2.897 -7.878 -17.757 1.00 0.00 C ATOM 886 O PRO A 65 1.990 -7.328 -18.350 1.00 0.00 O ATOM 887 CB PRO A 65 2.499 -9.352 -15.756 1.00 0.00 C ATOM 888 CG PRO A 65 0.994 -9.284 -15.425 1.00 0.00 C ATOM 889 CD PRO A 65 0.661 -7.803 -15.227 1.00 0.00 C ATOM 0 HA PRO A 65 3.925 -7.692 -15.921 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.691 -10.095 -16.530 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.074 -9.650 -14.879 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.399 -9.711 -16.232 1.00 0.00 H new ATOM 0 HG3 PRO A 65 0.768 -9.856 -14.525 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.200 -7.506 -15.826 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.416 -7.586 -14.187 1.00 0.00 H new ATOM 897 N ARG A 66 3.895 -8.422 -18.398 1.00 0.00 N ATOM 898 CA ARG A 66 3.943 -8.378 -19.881 1.00 0.00 C ATOM 899 C ARG A 66 3.308 -9.647 -20.455 1.00 0.00 C ATOM 900 O ARG A 66 3.856 -10.728 -20.353 1.00 0.00 O ATOM 901 CB ARG A 66 5.400 -8.281 -20.336 1.00 0.00 C ATOM 902 CG ARG A 66 6.085 -7.126 -19.604 1.00 0.00 C ATOM 903 CD ARG A 66 7.421 -7.602 -19.029 1.00 0.00 C ATOM 904 NE ARG A 66 8.537 -6.911 -19.735 1.00 0.00 N ATOM 905 CZ ARG A 66 9.734 -6.898 -19.212 1.00 0.00 C ATOM 906 NH1 ARG A 66 9.999 -7.635 -18.168 1.00 0.00 N ATOM 907 NH2 ARG A 66 10.665 -6.147 -19.732 1.00 0.00 N ATOM 0 H ARG A 66 4.681 -8.896 -17.954 1.00 0.00 H new ATOM 0 HA ARG A 66 3.391 -7.509 -20.238 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.920 -9.216 -20.129 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.446 -8.122 -21.413 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.248 -6.294 -20.289 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.443 -6.758 -18.803 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.466 -7.391 -17.961 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.516 -8.682 -19.145 1.00 0.00 H new ATOM 0 HE ARG A 66 8.366 -6.448 -20.627 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.271 -8.222 -17.760 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.934 -7.624 -17.760 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.458 -5.570 -20.547 1.00 0.00 H new ATOM 0 HH22 ARG A 66 11.600 -6.137 -19.323 1.00 0.00 H new ATOM 921 N TYR A 67 2.158 -9.527 -21.060 1.00 0.00 N ATOM 922 CA TYR A 67 1.493 -10.721 -21.638 1.00 0.00 C ATOM 923 C TYR A 67 1.114 -10.450 -23.094 1.00 0.00 C ATOM 924 O TYR A 67 0.014 -10.738 -23.525 1.00 0.00 O ATOM 925 CB TYR A 67 0.237 -11.045 -20.839 1.00 0.00 C ATOM 926 CG TYR A 67 -0.309 -12.383 -21.279 1.00 0.00 C ATOM 927 CD1 TYR A 67 0.533 -13.500 -21.330 1.00 0.00 C ATOM 928 CD2 TYR A 67 -1.657 -12.505 -21.636 1.00 0.00 C ATOM 929 CE1 TYR A 67 0.028 -14.739 -21.739 1.00 0.00 C ATOM 930 CE2 TYR A 67 -2.162 -13.744 -22.047 1.00 0.00 C ATOM 931 CZ TYR A 67 -1.319 -14.862 -22.098 1.00 0.00 C ATOM 932 OH TYR A 67 -1.817 -16.083 -22.503 1.00 0.00 O ATOM 0 H TYR A 67 1.652 -8.649 -21.177 1.00 0.00 H new ATOM 0 HA TYR A 67 2.179 -11.567 -21.596 1.00 0.00 H new ATOM 0 HB2 TYR A 67 0.466 -11.066 -19.774 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -0.512 -10.268 -20.988 1.00 0.00 H new ATOM 0 HD1 TYR A 67 1.573 -13.405 -21.054 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -2.307 -11.644 -21.594 1.00 0.00 H new ATOM 0 HE1 TYR A 67 0.678 -15.601 -21.778 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -3.201 -13.838 -22.325 1.00 0.00 H new ATOM 0 HH TYR A 67 -2.770 -15.994 -22.715 1.00 0.00 H new ATOM 942 N HIS A 68 2.015 -9.899 -23.859 1.00 0.00 N ATOM 943 CA HIS A 68 1.703 -9.612 -25.289 1.00 0.00 C ATOM 944 C HIS A 68 1.894 -10.884 -26.117 1.00 0.00 C ATOM 945 O HIS A 68 1.917 -10.778 -27.332 1.00 0.00 O ATOM 946 CB HIS A 68 2.637 -8.518 -25.812 1.00 0.00 C ATOM 947 CG HIS A 68 4.030 -8.753 -25.294 1.00 0.00 C ATOM 948 ND1 HIS A 68 4.764 -9.900 -25.123 1.00 0.00 N flip ATOM 949 CD2 HIS A 68 4.843 -7.716 -24.866 1.00 0.00 C flip ATOM 950 CE1 HIS A 68 6.013 -9.582 -24.597 1.00 0.00 C flip ATOM 951 NE2 HIS A 68 6.008 -8.253 -24.461 1.00 0.00 N flip ATOM 952 OXT HIS A 68 2.012 -11.942 -25.521 1.00 0.00 O ATOM 0 H HIS A 68 2.953 -9.635 -23.557 1.00 0.00 H new ATOM 0 HA HIS A 68 0.670 -9.274 -25.372 1.00 0.00 H new ATOM 0 HB2 HIS A 68 2.639 -8.518 -26.902 1.00 0.00 H new ATOM 0 HB3 HIS A 68 2.280 -7.538 -25.494 1.00 0.00 H new ATOM 0 HD2 HIS A 68 4.588 -6.667 -24.859 1.00 0.00 H new ATOM 0 HE1 HIS A 68 6.814 -10.263 -24.352 1.00 0.00 H new ATOM 0 HE2 HIS A 68 6.791 -7.712 -24.095 1.00 0.00 H new