USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 426 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 58 THR OG1 : rot 158:sc= 1.09 USER MOD Set 1.2: A 61 SER OG : rot 84:sc= 0.678 USER MOD Single : A 7 SER OG : rot -59:sc= 1.17 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.785 K(o=-0.78,f=-9.6!) USER MOD Single : A 18 THR OG1 : rot -39:sc= 0.0847 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 35 GLN : amide:sc= -0.151 K(o=-0.15,f=-2.3!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 180:sc= -0.511 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= -0.159 K(o=-0.16,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 32 N GLU A 3 -12.279 -8.731 6.259 1.00 0.00 N ATOM 33 CA GLU A 3 -13.388 -8.139 7.061 1.00 0.00 C ATOM 34 C GLU A 3 -13.245 -6.620 7.117 1.00 0.00 C ATOM 35 O GLU A 3 -14.213 -5.892 7.016 1.00 0.00 O ATOM 36 CB GLU A 3 -13.352 -8.710 8.480 1.00 0.00 C ATOM 37 CG GLU A 3 -14.777 -8.820 9.024 1.00 0.00 C ATOM 38 CD GLU A 3 -14.735 -9.296 10.477 1.00 0.00 C ATOM 39 OE1 GLU A 3 -13.795 -9.993 10.823 1.00 0.00 O ATOM 40 OE2 GLU A 3 -15.641 -8.955 11.219 1.00 0.00 O ATOM 0 HA GLU A 3 -14.339 -8.387 6.590 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -12.876 -9.691 8.476 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -12.754 -8.068 9.126 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.277 -7.853 8.962 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.356 -9.518 8.419 1.00 0.00 H new ATOM 47 N CYS A 4 -12.053 -6.132 7.283 1.00 0.00 N ATOM 48 CA CYS A 4 -11.865 -4.656 7.349 1.00 0.00 C ATOM 49 C CYS A 4 -10.766 -4.215 6.378 1.00 0.00 C ATOM 50 O CYS A 4 -9.600 -4.498 6.573 1.00 0.00 O ATOM 51 CB CYS A 4 -11.473 -4.252 8.772 1.00 0.00 C ATOM 52 SG CYS A 4 -11.121 -2.476 8.818 1.00 0.00 S ATOM 0 H CYS A 4 -11.202 -6.686 7.376 1.00 0.00 H new ATOM 0 HA CYS A 4 -12.801 -4.171 7.071 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.279 -4.492 9.465 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -10.597 -4.816 9.094 1.00 0.00 H new ATOM 57 N ASP A 5 -11.128 -3.509 5.341 1.00 0.00 N ATOM 58 CA ASP A 5 -10.106 -3.031 4.366 1.00 0.00 C ATOM 59 C ASP A 5 -9.863 -1.535 4.590 1.00 0.00 C ATOM 60 O ASP A 5 -9.202 -0.880 3.810 1.00 0.00 O ATOM 61 CB ASP A 5 -10.612 -3.249 2.937 1.00 0.00 C ATOM 62 CG ASP A 5 -9.496 -3.861 2.089 1.00 0.00 C ATOM 63 OD1 ASP A 5 -8.370 -3.891 2.558 1.00 0.00 O ATOM 64 OD2 ASP A 5 -9.785 -4.289 0.983 1.00 0.00 O ATOM 0 H ASP A 5 -12.089 -3.242 5.127 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.179 -3.586 4.510 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.481 -3.907 2.944 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -10.934 -2.301 2.505 1.00 0.00 H new ATOM 69 N CYS A 6 -10.403 -0.993 5.648 1.00 0.00 N ATOM 70 CA CYS A 6 -10.219 0.459 5.927 1.00 0.00 C ATOM 71 C CYS A 6 -10.112 0.665 7.441 1.00 0.00 C ATOM 72 O CYS A 6 -11.052 0.435 8.176 1.00 0.00 O ATOM 73 CB CYS A 6 -11.427 1.222 5.380 1.00 0.00 C ATOM 74 SG CYS A 6 -11.402 2.932 5.967 1.00 0.00 S ATOM 0 H CYS A 6 -10.966 -1.496 6.334 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.311 0.827 5.449 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.415 1.204 4.290 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.349 0.734 5.697 1.00 0.00 H new ATOM 79 N SER A 7 -8.969 1.082 7.916 1.00 0.00 N ATOM 80 CA SER A 7 -8.801 1.284 9.385 1.00 0.00 C ATOM 81 C SER A 7 -9.125 2.732 9.759 1.00 0.00 C ATOM 82 O SER A 7 -8.594 3.268 10.711 1.00 0.00 O ATOM 83 CB SER A 7 -7.359 0.969 9.779 1.00 0.00 C ATOM 84 OG SER A 7 -7.200 1.174 11.177 1.00 0.00 O ATOM 0 H SER A 7 -8.145 1.291 7.352 1.00 0.00 H new ATOM 0 HA SER A 7 -9.483 0.619 9.915 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.116 -0.062 9.521 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.671 1.607 9.225 1.00 0.00 H new ATOM 0 HG SER A 7 -7.424 2.102 11.399 1.00 0.00 H new ATOM 90 N SER A 8 -9.995 3.369 9.026 1.00 0.00 N ATOM 91 CA SER A 8 -10.349 4.778 9.353 1.00 0.00 C ATOM 92 C SER A 8 -11.871 4.952 9.275 1.00 0.00 C ATOM 93 O SER A 8 -12.458 4.732 8.234 1.00 0.00 O ATOM 94 CB SER A 8 -9.680 5.716 8.349 1.00 0.00 C ATOM 95 OG SER A 8 -8.282 5.757 8.604 1.00 0.00 O ATOM 0 H SER A 8 -10.475 2.976 8.216 1.00 0.00 H new ATOM 0 HA SER A 8 -10.005 5.016 10.360 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.866 5.371 7.332 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.105 6.716 8.429 1.00 0.00 H new ATOM 0 HG SER A 8 -7.850 6.357 7.961 1.00 0.00 H new ATOM 101 N PRO A 9 -12.469 5.344 10.374 1.00 0.00 N ATOM 102 CA PRO A 9 -13.925 5.557 10.445 1.00 0.00 C ATOM 103 C PRO A 9 -14.291 6.894 9.796 1.00 0.00 C ATOM 104 O PRO A 9 -15.300 7.017 9.131 1.00 0.00 O ATOM 105 CB PRO A 9 -14.215 5.577 11.947 1.00 0.00 C ATOM 106 CG PRO A 9 -12.882 5.941 12.643 1.00 0.00 C ATOM 107 CD PRO A 9 -11.758 5.614 11.641 1.00 0.00 C ATOM 0 HA PRO A 9 -14.501 4.794 9.921 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -14.989 6.307 12.184 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -14.578 4.607 12.286 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.863 6.996 12.916 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.758 5.371 13.564 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -11.062 6.447 11.538 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -11.176 4.750 11.963 1.00 0.00 H new ATOM 115 N GLU A 10 -13.471 7.892 9.976 1.00 0.00 N ATOM 116 CA GLU A 10 -13.767 9.214 9.360 1.00 0.00 C ATOM 117 C GLU A 10 -13.628 9.093 7.843 1.00 0.00 C ATOM 118 O GLU A 10 -14.205 9.852 7.090 1.00 0.00 O ATOM 119 CB GLU A 10 -12.775 10.255 9.883 1.00 0.00 C ATOM 120 CG GLU A 10 -11.352 9.845 9.501 1.00 0.00 C ATOM 121 CD GLU A 10 -10.660 11.010 8.792 1.00 0.00 C ATOM 122 OE1 GLU A 10 -10.117 11.859 9.481 1.00 0.00 O ATOM 123 OE2 GLU A 10 -10.684 11.035 7.572 1.00 0.00 O ATOM 0 H GLU A 10 -12.611 7.849 10.522 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.780 9.524 9.616 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.006 11.235 9.465 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.861 10.342 10.966 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.792 9.563 10.392 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.376 8.971 8.850 1.00 0.00 H new ATOM 130 N ASN A 11 -12.867 8.134 7.391 1.00 0.00 N ATOM 131 CA ASN A 11 -12.687 7.949 5.925 1.00 0.00 C ATOM 132 C ASN A 11 -14.047 7.628 5.289 1.00 0.00 C ATOM 133 O ASN A 11 -14.660 6.634 5.626 1.00 0.00 O ATOM 134 CB ASN A 11 -11.726 6.782 5.682 1.00 0.00 C ATOM 135 CG ASN A 11 -11.488 6.618 4.181 1.00 0.00 C ATOM 136 OD1 ASN A 11 -11.736 7.525 3.411 1.00 0.00 O ATOM 137 ND2 ASN A 11 -11.013 5.489 3.729 1.00 0.00 N ATOM 0 H ASN A 11 -12.361 7.469 7.976 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.280 8.858 5.483 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.780 6.964 6.193 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.141 5.864 6.097 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.850 5.368 2.729 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.805 4.728 4.375 1.00 0.00 H new ATOM 144 N PRO A 12 -14.484 8.478 4.392 1.00 0.00 N ATOM 145 CA PRO A 12 -15.774 8.305 3.701 1.00 0.00 C ATOM 146 C PRO A 12 -15.656 7.262 2.584 1.00 0.00 C ATOM 147 O PRO A 12 -16.558 7.087 1.789 1.00 0.00 O ATOM 148 CB PRO A 12 -16.058 9.692 3.118 1.00 0.00 C ATOM 149 CG PRO A 12 -14.692 10.410 3.013 1.00 0.00 C ATOM 150 CD PRO A 12 -13.740 9.687 3.985 1.00 0.00 C ATOM 0 HA PRO A 12 -16.565 7.951 4.362 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.531 9.612 2.139 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.742 10.250 3.758 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -14.310 10.368 1.993 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.787 11.464 3.275 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.797 9.430 3.501 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.498 10.313 4.844 1.00 0.00 H new ATOM 158 N CYS A 13 -14.550 6.570 2.512 1.00 0.00 N ATOM 159 CA CYS A 13 -14.382 5.549 1.440 1.00 0.00 C ATOM 160 C CYS A 13 -14.651 4.151 2.000 1.00 0.00 C ATOM 161 O CYS A 13 -14.553 3.166 1.295 1.00 0.00 O ATOM 162 CB CYS A 13 -12.951 5.602 0.906 1.00 0.00 C ATOM 163 SG CYS A 13 -12.933 5.066 -0.820 1.00 0.00 S ATOM 0 H CYS A 13 -13.758 6.668 3.148 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.088 5.760 0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.558 6.615 0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.304 4.960 1.504 1.00 0.00 H new ATOM 168 N CYS A 14 -14.977 4.047 3.259 1.00 0.00 N ATOM 169 CA CYS A 14 -15.235 2.701 3.841 1.00 0.00 C ATOM 170 C CYS A 14 -16.429 2.757 4.789 1.00 0.00 C ATOM 171 O CYS A 14 -16.955 3.810 5.091 1.00 0.00 O ATOM 172 CB CYS A 14 -13.999 2.229 4.609 1.00 0.00 C ATOM 173 SG CYS A 14 -13.222 3.634 5.446 1.00 0.00 S ATOM 0 H CYS A 14 -15.075 4.830 3.905 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.454 2.003 3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.281 1.470 5.339 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.290 1.765 3.924 1.00 0.00 H new ATOM 178 N ASP A 15 -16.860 1.619 5.259 1.00 0.00 N ATOM 179 CA ASP A 15 -18.019 1.579 6.189 1.00 0.00 C ATOM 180 C ASP A 15 -17.563 1.000 7.530 1.00 0.00 C ATOM 181 O ASP A 15 -16.973 -0.062 7.586 1.00 0.00 O ATOM 182 CB ASP A 15 -19.108 0.688 5.593 1.00 0.00 C ATOM 183 CG ASP A 15 -20.475 1.107 6.141 1.00 0.00 C ATOM 184 OD1 ASP A 15 -20.522 1.570 7.270 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.449 0.957 5.424 1.00 0.00 O ATOM 0 H ASP A 15 -16.455 0.710 5.036 1.00 0.00 H new ATOM 0 HA ASP A 15 -18.412 2.585 6.339 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.101 0.767 4.506 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.912 -0.356 5.838 1.00 0.00 H new ATOM 190 N ALA A 16 -17.828 1.691 8.607 1.00 0.00 N ATOM 191 CA ALA A 16 -17.408 1.182 9.944 1.00 0.00 C ATOM 192 C ALA A 16 -18.208 -0.076 10.290 1.00 0.00 C ATOM 193 O ALA A 16 -17.736 -0.949 10.989 1.00 0.00 O ATOM 194 CB ALA A 16 -17.664 2.257 11.003 1.00 0.00 C ATOM 0 H ALA A 16 -18.317 2.586 8.618 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.346 0.940 9.921 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -17.357 1.885 11.981 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -17.091 3.152 10.759 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.726 2.501 11.025 1.00 0.00 H new ATOM 200 N ALA A 17 -19.417 -0.177 9.804 1.00 0.00 N ATOM 201 CA ALA A 17 -20.238 -1.382 10.109 1.00 0.00 C ATOM 202 C ALA A 17 -19.414 -2.637 9.815 1.00 0.00 C ATOM 203 O ALA A 17 -19.217 -3.476 10.672 1.00 0.00 O ATOM 204 CB ALA A 17 -21.495 -1.379 9.235 1.00 0.00 C ATOM 0 H ALA A 17 -19.869 0.520 9.212 1.00 0.00 H new ATOM 0 HA ALA A 17 -20.530 -1.372 11.159 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.096 -2.261 9.458 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -22.078 -0.481 9.440 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -21.207 -1.393 8.184 1.00 0.00 H new ATOM 210 N THR A 18 -18.924 -2.766 8.613 1.00 0.00 N ATOM 211 CA THR A 18 -18.104 -3.959 8.268 1.00 0.00 C ATOM 212 C THR A 18 -16.626 -3.562 8.232 1.00 0.00 C ATOM 213 O THR A 18 -15.749 -4.401 8.172 1.00 0.00 O ATOM 214 CB THR A 18 -18.523 -4.489 6.894 1.00 0.00 C ATOM 215 OG1 THR A 18 -17.892 -5.740 6.658 1.00 0.00 O ATOM 216 CG2 THR A 18 -18.108 -3.493 5.811 1.00 0.00 C ATOM 0 H THR A 18 -19.057 -2.096 7.855 1.00 0.00 H new ATOM 0 HA THR A 18 -18.257 -4.736 9.017 1.00 0.00 H new ATOM 0 HB THR A 18 -19.605 -4.617 6.869 1.00 0.00 H new ATOM 0 HG1 THR A 18 -16.975 -5.714 7.002 1.00 0.00 H new ATOM 0 HG21 THR A 18 -18.407 -3.872 4.834 1.00 0.00 H new ATOM 0 HG22 THR A 18 -18.594 -2.534 5.993 1.00 0.00 H new ATOM 0 HG23 THR A 18 -17.026 -3.361 5.833 1.00 0.00 H new ATOM 224 N CYS A 19 -16.345 -2.287 8.274 1.00 0.00 N ATOM 225 CA CYS A 19 -14.926 -1.831 8.245 1.00 0.00 C ATOM 226 C CYS A 19 -14.350 -2.036 6.844 1.00 0.00 C ATOM 227 O CYS A 19 -13.157 -2.187 6.671 1.00 0.00 O ATOM 228 CB CYS A 19 -14.113 -2.648 9.253 1.00 0.00 C ATOM 229 SG CYS A 19 -12.690 -1.679 9.811 1.00 0.00 S ATOM 0 H CYS A 19 -17.038 -1.541 8.327 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.878 -0.773 8.504 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -14.737 -2.920 10.104 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -13.776 -3.578 8.795 1.00 0.00 H new ATOM 234 N LYS A 20 -15.184 -2.047 5.840 1.00 0.00 N ATOM 235 CA LYS A 20 -14.668 -2.255 4.456 1.00 0.00 C ATOM 236 C LYS A 20 -15.095 -1.096 3.551 1.00 0.00 C ATOM 237 O LYS A 20 -15.658 -0.117 4.000 1.00 0.00 O ATOM 238 CB LYS A 20 -15.228 -3.566 3.896 1.00 0.00 C ATOM 239 CG LYS A 20 -14.797 -4.732 4.791 1.00 0.00 C ATOM 240 CD LYS A 20 -14.078 -5.785 3.945 1.00 0.00 C ATOM 241 CE LYS A 20 -14.523 -7.181 4.381 1.00 0.00 C ATOM 242 NZ LYS A 20 -15.491 -7.728 3.389 1.00 0.00 N ATOM 0 H LYS A 20 -16.193 -1.922 5.916 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.579 -2.299 4.488 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.316 -3.516 3.845 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.868 -3.722 2.879 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.138 -4.373 5.582 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -15.668 -5.173 5.277 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.302 -5.634 2.889 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -12.999 -5.684 4.059 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.659 -7.840 4.463 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -14.984 -7.135 5.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -15.793 -8.678 3.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -16.320 -7.103 3.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -15.036 -7.786 2.456 1.00 0.00 H new ATOM 256 N LEU A 21 -14.825 -1.202 2.276 1.00 0.00 N ATOM 257 CA LEU A 21 -15.207 -0.112 1.333 1.00 0.00 C ATOM 258 C LEU A 21 -16.730 -0.038 1.223 1.00 0.00 C ATOM 259 O LEU A 21 -17.402 -1.039 1.068 1.00 0.00 O ATOM 260 CB LEU A 21 -14.612 -0.399 -0.046 1.00 0.00 C ATOM 261 CG LEU A 21 -13.119 -0.075 -0.033 1.00 0.00 C ATOM 262 CD1 LEU A 21 -12.316 -1.375 -0.054 1.00 0.00 C ATOM 263 CD2 LEU A 21 -12.769 0.761 -1.267 1.00 0.00 C ATOM 0 H LEU A 21 -14.355 -1.999 1.847 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.824 0.838 1.706 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.766 -1.445 -0.310 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -15.118 0.199 -0.804 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.876 0.487 0.869 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.251 -1.145 -0.045 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.566 -1.971 0.824 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.558 -1.937 -0.956 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.704 0.993 -1.259 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.011 0.198 -2.168 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.342 1.688 -1.253 1.00 0.00 H new ATOM 275 N ARG A 22 -17.281 1.139 1.307 1.00 0.00 N ATOM 276 CA ARG A 22 -18.761 1.278 1.214 1.00 0.00 C ATOM 277 C ARG A 22 -19.198 1.425 -0.251 1.00 0.00 C ATOM 278 O ARG A 22 -20.067 0.706 -0.705 1.00 0.00 O ATOM 279 CB ARG A 22 -19.208 2.509 2.007 1.00 0.00 C ATOM 280 CG ARG A 22 -20.394 2.138 2.898 1.00 0.00 C ATOM 281 CD ARG A 22 -21.649 2.855 2.399 1.00 0.00 C ATOM 282 NE ARG A 22 -22.846 2.312 3.103 1.00 0.00 N ATOM 283 CZ ARG A 22 -23.984 2.944 3.036 1.00 0.00 C ATOM 284 NH1 ARG A 22 -24.562 3.129 1.880 1.00 0.00 N ATOM 285 NH2 ARG A 22 -24.547 3.393 4.125 1.00 0.00 N ATOM 0 H ARG A 22 -16.770 2.013 1.436 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.224 0.383 1.629 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.384 2.881 2.616 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -19.489 3.312 1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -20.549 1.059 2.885 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.188 2.418 3.931 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -21.564 3.927 2.578 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -21.754 2.719 1.323 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.774 1.446 3.637 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -24.123 2.779 1.028 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -25.453 3.624 1.828 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -24.096 3.249 5.029 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -25.438 3.888 4.072 1.00 0.00 H new ATOM 299 N PRO A 23 -18.599 2.361 -0.944 1.00 0.00 N ATOM 300 CA PRO A 23 -18.926 2.633 -2.356 1.00 0.00 C ATOM 301 C PRO A 23 -18.229 1.629 -3.282 1.00 0.00 C ATOM 302 O PRO A 23 -17.801 0.573 -2.861 1.00 0.00 O ATOM 303 CB PRO A 23 -18.383 4.046 -2.581 1.00 0.00 C ATOM 304 CG PRO A 23 -17.298 4.276 -1.501 1.00 0.00 C ATOM 305 CD PRO A 23 -17.544 3.235 -0.393 1.00 0.00 C ATOM 0 HA PRO A 23 -19.991 2.546 -2.569 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -17.962 4.145 -3.581 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -19.179 4.786 -2.495 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -16.300 4.161 -1.925 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -17.359 5.288 -1.101 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -16.638 2.672 -0.167 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -17.864 3.709 0.535 1.00 0.00 H new ATOM 313 N GLY A 24 -18.116 1.955 -4.542 1.00 0.00 N ATOM 314 CA GLY A 24 -17.451 1.026 -5.501 1.00 0.00 C ATOM 315 C GLY A 24 -15.944 1.288 -5.509 1.00 0.00 C ATOM 316 O GLY A 24 -15.246 0.921 -6.434 1.00 0.00 O ATOM 0 H GLY A 24 -18.456 2.826 -4.949 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.649 -0.008 -5.218 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.860 1.166 -6.502 1.00 0.00 H new ATOM 320 N ALA A 25 -15.434 1.918 -4.486 1.00 0.00 N ATOM 321 CA ALA A 25 -13.972 2.198 -4.438 1.00 0.00 C ATOM 322 C ALA A 25 -13.208 0.881 -4.290 1.00 0.00 C ATOM 323 O ALA A 25 -13.639 -0.022 -3.601 1.00 0.00 O ATOM 324 CB ALA A 25 -13.665 3.103 -3.243 1.00 0.00 C ATOM 0 H ALA A 25 -15.967 2.250 -3.682 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.666 2.696 -5.358 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -12.595 3.308 -3.207 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -14.211 4.041 -3.347 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -13.970 2.606 -2.322 1.00 0.00 H new ATOM 330 N GLN A 26 -12.078 0.760 -4.933 1.00 0.00 N ATOM 331 CA GLN A 26 -11.295 -0.502 -4.827 1.00 0.00 C ATOM 332 C GLN A 26 -10.447 -0.472 -3.558 1.00 0.00 C ATOM 333 O GLN A 26 -9.951 -1.483 -3.104 1.00 0.00 O ATOM 334 CB GLN A 26 -10.383 -0.636 -6.046 1.00 0.00 C ATOM 335 CG GLN A 26 -10.768 -1.889 -6.828 1.00 0.00 C ATOM 336 CD GLN A 26 -11.825 -1.533 -7.876 1.00 0.00 C ATOM 337 OE1 GLN A 26 -12.842 -0.950 -7.556 1.00 0.00 O ATOM 338 NE2 GLN A 26 -11.624 -1.860 -9.124 1.00 0.00 N ATOM 0 H GLN A 26 -11.665 1.480 -5.526 1.00 0.00 H new ATOM 0 HA GLN A 26 -11.977 -1.351 -4.786 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -10.474 0.245 -6.681 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.341 -0.696 -5.731 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.888 -2.312 -7.313 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.155 -2.649 -6.150 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.770 -2.349 -9.392 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.321 -1.626 -9.831 1.00 0.00 H new ATOM 347 N CYS A 27 -10.273 0.683 -2.982 1.00 0.00 N ATOM 348 CA CYS A 27 -9.455 0.786 -1.744 1.00 0.00 C ATOM 349 C CYS A 27 -9.897 2.027 -0.962 1.00 0.00 C ATOM 350 O CYS A 27 -9.916 3.125 -1.480 1.00 0.00 O ATOM 351 CB CYS A 27 -7.971 0.881 -2.137 1.00 0.00 C ATOM 352 SG CYS A 27 -7.006 1.714 -0.844 1.00 0.00 S ATOM 0 H CYS A 27 -10.664 1.564 -3.317 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.593 -0.092 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.571 -0.119 -2.306 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.874 1.426 -3.076 1.00 0.00 H new ATOM 357 N GLY A 28 -10.262 1.856 0.277 1.00 0.00 N ATOM 358 CA GLY A 28 -10.712 3.019 1.085 1.00 0.00 C ATOM 359 C GLY A 28 -9.519 3.925 1.387 1.00 0.00 C ATOM 360 O GLY A 28 -9.652 5.129 1.487 1.00 0.00 O ATOM 0 H GLY A 28 -10.268 0.960 0.764 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.477 3.576 0.544 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.165 2.675 2.015 1.00 0.00 H new ATOM 364 N GLU A 29 -8.353 3.360 1.535 1.00 0.00 N ATOM 365 CA GLU A 29 -7.157 4.194 1.833 1.00 0.00 C ATOM 366 C GLU A 29 -5.889 3.359 1.638 1.00 0.00 C ATOM 367 O GLU A 29 -5.907 2.151 1.766 1.00 0.00 O ATOM 368 CB GLU A 29 -7.233 4.688 3.278 1.00 0.00 C ATOM 369 CG GLU A 29 -6.286 5.874 3.462 1.00 0.00 C ATOM 370 CD GLU A 29 -7.098 7.168 3.530 1.00 0.00 C ATOM 371 OE1 GLU A 29 -7.550 7.617 2.489 1.00 0.00 O ATOM 372 OE2 GLU A 29 -7.255 7.690 4.622 1.00 0.00 O ATOM 0 H GLU A 29 -8.177 2.358 1.462 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.130 5.050 1.158 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -8.254 4.983 3.519 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -6.964 3.884 3.963 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -5.703 5.749 4.374 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.578 5.919 2.635 1.00 0.00 H new ATOM 379 N GLY A 30 -4.788 3.991 1.331 1.00 0.00 N ATOM 380 CA GLY A 30 -3.524 3.227 1.131 1.00 0.00 C ATOM 381 C GLY A 30 -2.529 4.079 0.340 1.00 0.00 C ATOM 382 O GLY A 30 -2.899 5.021 -0.332 1.00 0.00 O ATOM 0 H GLY A 30 -4.710 5.001 1.210 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.097 2.952 2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.729 2.299 0.597 1.00 0.00 H new ATOM 386 N LEU A 31 -1.267 3.754 0.414 1.00 0.00 N ATOM 387 CA LEU A 31 -0.248 4.544 -0.333 1.00 0.00 C ATOM 388 C LEU A 31 -0.489 4.399 -1.837 1.00 0.00 C ATOM 389 O LEU A 31 -0.169 5.276 -2.614 1.00 0.00 O ATOM 390 CB LEU A 31 1.152 4.026 0.008 1.00 0.00 C ATOM 391 CG LEU A 31 1.756 4.876 1.126 1.00 0.00 C ATOM 392 CD1 LEU A 31 3.065 4.245 1.600 1.00 0.00 C ATOM 393 CD2 LEU A 31 2.035 6.287 0.601 1.00 0.00 C ATOM 0 H LEU A 31 -0.898 2.975 0.960 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.328 5.594 -0.051 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.099 2.983 0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.789 4.063 -0.875 1.00 0.00 H new ATOM 0 HG LEU A 31 1.055 4.928 1.959 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.494 4.852 2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.870 3.240 1.975 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.766 4.192 0.767 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.466 6.893 1.398 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.735 6.233 -0.233 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.103 6.740 0.263 1.00 0.00 H new ATOM 405 N CYS A 32 -1.048 3.297 -2.255 1.00 0.00 N ATOM 406 CA CYS A 32 -1.303 3.098 -3.708 1.00 0.00 C ATOM 407 C CYS A 32 -2.802 3.231 -3.989 1.00 0.00 C ATOM 408 O CYS A 32 -3.361 2.499 -4.781 1.00 0.00 O ATOM 409 CB CYS A 32 -0.828 1.703 -4.122 1.00 0.00 C ATOM 410 SG CYS A 32 0.729 1.325 -3.280 1.00 0.00 S ATOM 0 H CYS A 32 -1.339 2.527 -1.653 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.760 3.852 -4.278 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.583 0.959 -3.867 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.690 1.659 -5.202 1.00 0.00 H new ATOM 415 N CYS A 33 -3.455 4.162 -3.350 1.00 0.00 N ATOM 416 CA CYS A 33 -4.916 4.340 -3.584 1.00 0.00 C ATOM 417 C CYS A 33 -5.196 5.785 -4.003 1.00 0.00 C ATOM 418 O CYS A 33 -5.182 6.690 -3.193 1.00 0.00 O ATOM 419 CB CYS A 33 -5.683 4.022 -2.298 1.00 0.00 C ATOM 420 SG CYS A 33 -5.327 2.321 -1.790 1.00 0.00 S ATOM 0 H CYS A 33 -3.041 4.807 -2.677 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.240 3.665 -4.376 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.395 4.717 -1.509 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.754 4.148 -2.459 1.00 0.00 H new ATOM 425 N GLU A 34 -5.453 6.006 -5.263 1.00 0.00 N ATOM 426 CA GLU A 34 -5.739 7.388 -5.738 1.00 0.00 C ATOM 427 C GLU A 34 -7.222 7.497 -6.089 1.00 0.00 C ATOM 428 O GLU A 34 -7.754 6.692 -6.827 1.00 0.00 O ATOM 429 CB GLU A 34 -4.899 7.687 -6.982 1.00 0.00 C ATOM 430 CG GLU A 34 -3.470 8.032 -6.562 1.00 0.00 C ATOM 431 CD GLU A 34 -2.804 8.872 -7.654 1.00 0.00 C ATOM 432 OE1 GLU A 34 -3.125 10.046 -7.747 1.00 0.00 O ATOM 433 OE2 GLU A 34 -1.986 8.328 -8.376 1.00 0.00 O ATOM 0 H GLU A 34 -5.477 5.286 -5.986 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.490 8.104 -4.955 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.895 6.824 -7.647 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.336 8.516 -7.538 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.479 8.582 -5.621 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -2.899 7.119 -6.392 1.00 0.00 H new ATOM 440 N GLN A 35 -7.895 8.481 -5.565 1.00 0.00 N ATOM 441 CA GLN A 35 -9.344 8.629 -5.871 1.00 0.00 C ATOM 442 C GLN A 35 -10.088 7.389 -5.374 1.00 0.00 C ATOM 443 O GLN A 35 -11.071 6.966 -5.951 1.00 0.00 O ATOM 444 CB GLN A 35 -9.532 8.766 -7.383 1.00 0.00 C ATOM 445 CG GLN A 35 -10.583 9.840 -7.670 1.00 0.00 C ATOM 446 CD GLN A 35 -9.890 11.188 -7.884 1.00 0.00 C ATOM 447 OE1 GLN A 35 -8.699 11.312 -7.674 1.00 0.00 O ATOM 448 NE2 GLN A 35 -10.589 12.208 -8.297 1.00 0.00 N ATOM 0 H GLN A 35 -7.506 9.187 -4.940 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.738 9.517 -5.376 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.586 9.032 -7.855 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -9.845 7.813 -7.809 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -11.161 9.572 -8.555 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -11.285 9.908 -6.839 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.588 12.104 -8.473 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.137 13.110 -8.444 1.00 0.00 H new ATOM 457 N CYS A 36 -9.621 6.799 -4.307 1.00 0.00 N ATOM 458 CA CYS A 36 -10.290 5.582 -3.769 1.00 0.00 C ATOM 459 C CYS A 36 -10.205 4.456 -4.801 1.00 0.00 C ATOM 460 O CYS A 36 -11.109 3.655 -4.938 1.00 0.00 O ATOM 461 CB CYS A 36 -11.758 5.890 -3.468 1.00 0.00 C ATOM 462 SG CYS A 36 -11.909 6.518 -1.780 1.00 0.00 S ATOM 0 H CYS A 36 -8.802 7.109 -3.784 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.792 5.273 -2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -12.139 6.626 -4.176 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -12.361 4.990 -3.588 1.00 0.00 H new ATOM 467 N LYS A 37 -9.123 4.387 -5.528 1.00 0.00 N ATOM 468 CA LYS A 37 -8.975 3.313 -6.549 1.00 0.00 C ATOM 469 C LYS A 37 -7.572 2.709 -6.444 1.00 0.00 C ATOM 470 O LYS A 37 -6.647 3.342 -5.977 1.00 0.00 O ATOM 471 CB LYS A 37 -9.176 3.906 -7.946 1.00 0.00 C ATOM 472 CG LYS A 37 -10.524 3.447 -8.507 1.00 0.00 C ATOM 473 CD LYS A 37 -10.506 3.552 -10.034 1.00 0.00 C ATOM 474 CE LYS A 37 -11.595 2.652 -10.622 1.00 0.00 C ATOM 475 NZ LYS A 37 -12.867 3.419 -10.738 1.00 0.00 N ATOM 0 H LYS A 37 -8.334 5.030 -5.458 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.720 2.537 -6.377 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.141 4.994 -7.899 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.369 3.590 -8.606 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.724 2.419 -8.205 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.327 4.061 -8.099 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.670 4.585 -10.340 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.529 3.257 -10.418 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.289 2.286 -11.602 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.742 1.779 -9.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.606 2.807 -11.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.161 3.748 -9.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.722 4.239 -11.361 1.00 0.00 H new ATOM 489 N PHE A 38 -7.404 1.487 -6.874 1.00 0.00 N ATOM 490 CA PHE A 38 -6.059 0.852 -6.792 1.00 0.00 C ATOM 491 C PHE A 38 -5.107 1.549 -7.763 1.00 0.00 C ATOM 492 O PHE A 38 -5.195 1.376 -8.963 1.00 0.00 O ATOM 493 CB PHE A 38 -6.161 -0.628 -7.170 1.00 0.00 C ATOM 494 CG PHE A 38 -6.789 -1.407 -6.041 1.00 0.00 C ATOM 495 CD1 PHE A 38 -6.399 -1.166 -4.718 1.00 0.00 C ATOM 496 CD2 PHE A 38 -7.761 -2.375 -6.318 1.00 0.00 C ATOM 497 CE1 PHE A 38 -6.982 -1.895 -3.673 1.00 0.00 C ATOM 498 CE2 PHE A 38 -8.343 -3.103 -5.274 1.00 0.00 C ATOM 499 CZ PHE A 38 -7.954 -2.862 -3.951 1.00 0.00 C ATOM 0 H PHE A 38 -8.138 0.904 -7.277 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.682 0.944 -5.773 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.757 -0.740 -8.076 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.170 -1.025 -7.389 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.649 -0.419 -4.503 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -8.062 -2.560 -7.338 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.681 -1.710 -2.652 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -9.092 -3.851 -5.489 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.404 -3.423 -3.145 1.00 0.00 H new ATOM 509 N SER A 39 -4.194 2.332 -7.259 1.00 0.00 N ATOM 510 CA SER A 39 -3.239 3.029 -8.163 1.00 0.00 C ATOM 511 C SER A 39 -2.705 2.029 -9.187 1.00 0.00 C ATOM 512 O SER A 39 -2.878 0.834 -9.048 1.00 0.00 O ATOM 513 CB SER A 39 -2.079 3.591 -7.342 1.00 0.00 C ATOM 514 OG SER A 39 -2.321 4.964 -7.063 1.00 0.00 O ATOM 0 H SER A 39 -4.069 2.519 -6.264 1.00 0.00 H new ATOM 0 HA SER A 39 -3.745 3.847 -8.677 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.973 3.033 -6.412 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.143 3.479 -7.890 1.00 0.00 H new ATOM 0 HG SER A 39 -1.579 5.326 -6.535 1.00 0.00 H new ATOM 520 N ARG A 40 -2.057 2.500 -10.215 1.00 0.00 N ATOM 521 CA ARG A 40 -1.517 1.563 -11.237 1.00 0.00 C ATOM 522 C ARG A 40 -0.183 1.003 -10.748 1.00 0.00 C ATOM 523 O ARG A 40 0.594 1.687 -10.113 1.00 0.00 O ATOM 524 CB ARG A 40 -1.306 2.303 -12.558 1.00 0.00 C ATOM 525 CG ARG A 40 -1.697 1.391 -13.721 1.00 0.00 C ATOM 526 CD ARG A 40 -0.640 1.487 -14.822 1.00 0.00 C ATOM 527 NE ARG A 40 -1.214 0.997 -16.107 1.00 0.00 N ATOM 528 CZ ARG A 40 -0.427 0.717 -17.110 1.00 0.00 C ATOM 529 NH1 ARG A 40 0.589 -0.086 -16.938 1.00 0.00 N ATOM 530 NH2 ARG A 40 -0.656 1.240 -18.283 1.00 0.00 N ATOM 0 H ARG A 40 -1.879 3.489 -10.391 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.224 0.748 -11.393 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.906 3.213 -12.577 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.264 2.607 -12.655 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.785 0.361 -13.376 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.672 1.681 -14.112 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -0.306 2.519 -14.931 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.235 0.895 -14.553 1.00 0.00 H new ATOM 0 HE ARG A 40 -2.223 0.880 -16.203 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.767 -0.494 -16.020 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.204 -0.305 -17.722 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.449 1.867 -18.416 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.042 1.022 -19.067 1.00 0.00 H new ATOM 544 N ALA A 41 0.090 -0.236 -11.039 1.00 0.00 N ATOM 545 CA ALA A 41 1.376 -0.836 -10.592 1.00 0.00 C ATOM 546 C ALA A 41 2.526 0.062 -11.039 1.00 0.00 C ATOM 547 O ALA A 41 2.326 1.039 -11.733 1.00 0.00 O ATOM 548 CB ALA A 41 1.533 -2.228 -11.205 1.00 0.00 C ATOM 0 H ALA A 41 -0.521 -0.859 -11.567 1.00 0.00 H new ATOM 0 HA ALA A 41 1.385 -0.925 -9.506 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.476 -2.666 -10.877 1.00 0.00 H new ATOM 0 HB2 ALA A 41 0.707 -2.862 -10.884 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.529 -2.149 -12.292 1.00 0.00 H new ATOM 554 N GLY A 42 3.725 -0.246 -10.636 1.00 0.00 N ATOM 555 CA GLY A 42 4.869 0.615 -11.032 1.00 0.00 C ATOM 556 C GLY A 42 4.741 1.947 -10.289 1.00 0.00 C ATOM 557 O GLY A 42 5.334 2.938 -10.663 1.00 0.00 O ATOM 0 H GLY A 42 3.961 -1.050 -10.054 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.814 0.130 -10.785 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.867 0.779 -12.110 1.00 0.00 H new ATOM 561 N LYS A 43 3.952 1.976 -9.245 1.00 0.00 N ATOM 562 CA LYS A 43 3.764 3.249 -8.487 1.00 0.00 C ATOM 563 C LYS A 43 4.701 3.285 -7.277 1.00 0.00 C ATOM 564 O LYS A 43 4.560 2.518 -6.346 1.00 0.00 O ATOM 565 CB LYS A 43 2.312 3.345 -8.009 1.00 0.00 C ATOM 566 CG LYS A 43 2.181 4.480 -6.991 1.00 0.00 C ATOM 567 CD LYS A 43 2.620 5.796 -7.636 1.00 0.00 C ATOM 568 CE LYS A 43 1.909 5.968 -8.979 1.00 0.00 C ATOM 569 NZ LYS A 43 2.117 7.356 -9.479 1.00 0.00 N ATOM 0 H LYS A 43 3.432 1.176 -8.886 1.00 0.00 H new ATOM 0 HA LYS A 43 3.995 4.090 -9.140 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.651 3.525 -8.857 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.004 2.402 -7.559 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.150 4.557 -6.647 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.794 4.270 -6.115 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.384 6.632 -6.978 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.700 5.800 -7.781 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.295 5.249 -9.701 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.844 5.767 -8.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.633 7.472 -10.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.729 8.034 -8.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 3.135 7.532 -9.602 1.00 0.00 H new ATOM 583 N ILE A 44 5.652 4.180 -7.280 1.00 0.00 N ATOM 584 CA ILE A 44 6.596 4.274 -6.129 1.00 0.00 C ATOM 585 C ILE A 44 5.807 4.526 -4.840 1.00 0.00 C ATOM 586 O ILE A 44 5.005 5.436 -4.762 1.00 0.00 O ATOM 587 CB ILE A 44 7.568 5.430 -6.367 1.00 0.00 C ATOM 588 CG1 ILE A 44 8.424 5.642 -5.115 1.00 0.00 C ATOM 589 CG2 ILE A 44 6.779 6.706 -6.665 1.00 0.00 C ATOM 590 CD1 ILE A 44 9.434 4.499 -4.988 1.00 0.00 C ATOM 0 H ILE A 44 5.816 4.851 -8.031 1.00 0.00 H new ATOM 0 HA ILE A 44 7.153 3.342 -6.035 1.00 0.00 H new ATOM 0 HB ILE A 44 8.213 5.194 -7.214 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.945 6.597 -5.175 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.789 5.681 -4.230 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.471 7.531 -6.835 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.168 6.556 -7.555 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.135 6.942 -5.818 1.00 0.00 H new ATOM 0 HD11 ILE A 44 10.044 4.649 -4.097 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.902 3.551 -4.908 1.00 0.00 H new ATOM 0 HD13 ILE A 44 10.076 4.482 -5.868 1.00 0.00 H new ATOM 602 N CYS A 45 6.024 3.726 -3.831 1.00 0.00 N ATOM 603 CA CYS A 45 5.278 3.922 -2.554 1.00 0.00 C ATOM 604 C CYS A 45 6.255 4.007 -1.378 1.00 0.00 C ATOM 605 O CYS A 45 5.850 4.149 -0.241 1.00 0.00 O ATOM 606 CB CYS A 45 4.335 2.741 -2.331 1.00 0.00 C ATOM 607 SG CYS A 45 5.218 1.194 -2.651 1.00 0.00 S ATOM 0 H CYS A 45 6.683 2.948 -3.835 1.00 0.00 H new ATOM 0 HA CYS A 45 4.709 4.850 -2.617 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.957 2.752 -1.309 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.471 2.822 -2.991 1.00 0.00 H new ATOM 612 N ARG A 46 7.533 3.916 -1.627 1.00 0.00 N ATOM 613 CA ARG A 46 8.507 3.987 -0.500 1.00 0.00 C ATOM 614 C ARG A 46 9.802 4.656 -0.964 1.00 0.00 C ATOM 615 O ARG A 46 9.811 5.456 -1.878 1.00 0.00 O ATOM 616 CB ARG A 46 8.815 2.572 -0.008 1.00 0.00 C ATOM 617 CG ARG A 46 8.781 2.546 1.522 1.00 0.00 C ATOM 618 CD ARG A 46 7.782 1.487 1.993 1.00 0.00 C ATOM 619 NE ARG A 46 6.918 2.061 3.063 1.00 0.00 N ATOM 620 CZ ARG A 46 7.215 1.860 4.318 1.00 0.00 C ATOM 621 NH1 ARG A 46 6.983 0.698 4.865 1.00 0.00 N ATOM 622 NH2 ARG A 46 7.742 2.821 5.027 1.00 0.00 N ATOM 0 H ARG A 46 7.943 3.797 -2.553 1.00 0.00 H new ATOM 0 HA ARG A 46 8.074 4.575 0.309 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.086 1.869 -0.411 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.795 2.256 -0.366 1.00 0.00 H new ATOM 0 HG2 ARG A 46 9.774 2.325 1.915 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.497 3.526 1.907 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.169 1.152 1.156 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.313 0.613 2.369 1.00 0.00 H new ATOM 0 HE ARG A 46 6.095 2.610 2.815 1.00 0.00 H new ATOM 0 HH11 ARG A 46 6.570 -0.053 4.312 1.00 0.00 H new ATOM 0 HH12 ARG A 46 7.215 0.541 5.846 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.922 3.730 4.600 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.974 2.663 6.008 1.00 0.00 H new ATOM 636 N ILE A 47 10.897 4.336 -0.329 1.00 0.00 N ATOM 637 CA ILE A 47 12.198 4.952 -0.714 1.00 0.00 C ATOM 638 C ILE A 47 12.623 4.446 -2.101 1.00 0.00 C ATOM 639 O ILE A 47 12.681 3.255 -2.322 1.00 0.00 O ATOM 640 CB ILE A 47 13.263 4.564 0.313 1.00 0.00 C ATOM 641 CG1 ILE A 47 14.582 5.261 -0.028 1.00 0.00 C ATOM 642 CG2 ILE A 47 13.469 3.047 0.289 1.00 0.00 C ATOM 643 CD1 ILE A 47 14.624 6.632 0.648 1.00 0.00 C ATOM 0 H ILE A 47 10.946 3.671 0.443 1.00 0.00 H new ATOM 0 HA ILE A 47 12.089 6.036 -0.743 1.00 0.00 H new ATOM 0 HB ILE A 47 12.935 4.871 1.306 1.00 0.00 H new ATOM 0 HG12 ILE A 47 15.423 4.653 0.305 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.678 5.373 -1.108 1.00 0.00 H new ATOM 0 HG21 ILE A 47 14.228 2.771 1.021 1.00 0.00 H new ATOM 0 HG22 ILE A 47 12.531 2.549 0.534 1.00 0.00 H new ATOM 0 HG23 ILE A 47 13.795 2.740 -0.705 1.00 0.00 H new ATOM 0 HD11 ILE A 47 15.563 7.129 0.405 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.791 7.238 0.293 1.00 0.00 H new ATOM 0 HD13 ILE A 47 14.548 6.508 1.728 1.00 0.00 H new ATOM 655 N PRO A 48 12.920 5.369 -2.988 1.00 0.00 N ATOM 656 CA PRO A 48 13.355 5.053 -4.360 1.00 0.00 C ATOM 657 C PRO A 48 14.828 4.632 -4.363 1.00 0.00 C ATOM 658 O PRO A 48 15.191 3.605 -4.901 1.00 0.00 O ATOM 659 CB PRO A 48 13.163 6.371 -5.114 1.00 0.00 C ATOM 660 CG PRO A 48 13.176 7.489 -4.047 1.00 0.00 C ATOM 661 CD PRO A 48 12.853 6.813 -2.703 1.00 0.00 C ATOM 0 HA PRO A 48 12.799 4.230 -4.809 1.00 0.00 H new ATOM 0 HB2 PRO A 48 13.959 6.521 -5.843 1.00 0.00 H new ATOM 0 HB3 PRO A 48 12.222 6.370 -5.664 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.149 7.980 -4.011 1.00 0.00 H new ATOM 0 HG3 PRO A 48 12.440 8.258 -4.282 1.00 0.00 H new ATOM 0 HD2 PRO A 48 13.570 7.099 -1.933 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.866 7.100 -2.342 1.00 0.00 H new ATOM 669 N ARG A 49 15.679 5.420 -3.762 1.00 0.00 N ATOM 670 CA ARG A 49 17.127 5.067 -3.725 1.00 0.00 C ATOM 671 C ARG A 49 17.512 4.646 -2.301 1.00 0.00 C ATOM 672 O ARG A 49 17.296 3.520 -1.901 1.00 0.00 O ATOM 673 CB ARG A 49 17.958 6.278 -4.162 1.00 0.00 C ATOM 674 CG ARG A 49 17.583 6.667 -5.594 1.00 0.00 C ATOM 675 CD ARG A 49 16.457 7.702 -5.559 1.00 0.00 C ATOM 676 NE ARG A 49 15.975 7.965 -6.944 1.00 0.00 N ATOM 677 CZ ARG A 49 16.725 8.621 -7.787 1.00 0.00 C ATOM 678 NH1 ARG A 49 17.529 9.556 -7.358 1.00 0.00 N ATOM 679 NH2 ARG A 49 16.670 8.343 -9.061 1.00 0.00 N ATOM 0 H ARG A 49 15.433 6.293 -3.295 1.00 0.00 H new ATOM 0 HA ARG A 49 17.323 4.238 -4.406 1.00 0.00 H new ATOM 0 HB2 ARG A 49 17.780 7.116 -3.488 1.00 0.00 H new ATOM 0 HB3 ARG A 49 19.021 6.043 -4.105 1.00 0.00 H new ATOM 0 HG2 ARG A 49 18.451 7.075 -6.111 1.00 0.00 H new ATOM 0 HG3 ARG A 49 17.265 5.786 -6.151 1.00 0.00 H new ATOM 0 HD2 ARG A 49 15.636 7.340 -4.940 1.00 0.00 H new ATOM 0 HD3 ARG A 49 16.814 8.627 -5.106 1.00 0.00 H new ATOM 0 HE ARG A 49 15.056 7.631 -7.234 1.00 0.00 H new ATOM 0 HH11 ARG A 49 17.572 9.775 -6.363 1.00 0.00 H new ATOM 0 HH12 ARG A 49 18.114 10.068 -8.018 1.00 0.00 H new ATOM 0 HH21 ARG A 49 16.041 7.614 -9.397 1.00 0.00 H new ATOM 0 HH22 ARG A 49 17.256 8.855 -9.721 1.00 0.00 H new ATOM 693 N GLY A 50 18.077 5.537 -1.534 1.00 0.00 N ATOM 694 CA GLY A 50 18.468 5.180 -0.142 1.00 0.00 C ATOM 695 C GLY A 50 19.344 3.926 -0.161 1.00 0.00 C ATOM 696 O GLY A 50 20.244 3.799 -0.967 1.00 0.00 O ATOM 0 H GLY A 50 18.285 6.496 -1.811 1.00 0.00 H new ATOM 0 HA2 GLY A 50 19.009 6.007 0.318 1.00 0.00 H new ATOM 0 HA3 GLY A 50 17.578 5.005 0.463 1.00 0.00 H new ATOM 700 N GLU A 51 19.087 3.000 0.721 1.00 0.00 N ATOM 701 CA GLU A 51 19.906 1.756 0.754 1.00 0.00 C ATOM 702 C GLU A 51 19.083 0.588 0.207 1.00 0.00 C ATOM 703 O GLU A 51 19.451 -0.561 0.345 1.00 0.00 O ATOM 704 CB GLU A 51 20.320 1.457 2.197 1.00 0.00 C ATOM 705 CG GLU A 51 21.308 2.522 2.676 1.00 0.00 C ATOM 706 CD GLU A 51 20.628 3.428 3.705 1.00 0.00 C ATOM 707 OE1 GLU A 51 19.496 3.817 3.466 1.00 0.00 O ATOM 708 OE2 GLU A 51 21.250 3.718 4.713 1.00 0.00 O ATOM 0 H GLU A 51 18.346 3.051 1.420 1.00 0.00 H new ATOM 0 HA GLU A 51 20.797 1.891 0.140 1.00 0.00 H new ATOM 0 HB2 GLU A 51 19.442 1.444 2.843 1.00 0.00 H new ATOM 0 HB3 GLU A 51 20.776 0.469 2.258 1.00 0.00 H new ATOM 0 HG2 GLU A 51 22.184 2.047 3.117 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.658 3.114 1.830 1.00 0.00 H new ATOM 715 N MET A 52 17.970 0.873 -0.415 1.00 0.00 N ATOM 716 CA MET A 52 17.126 -0.226 -0.971 1.00 0.00 C ATOM 717 C MET A 52 16.578 0.197 -2.338 1.00 0.00 C ATOM 718 O MET A 52 16.720 1.337 -2.733 1.00 0.00 O ATOM 719 CB MET A 52 15.951 -0.525 -0.026 1.00 0.00 C ATOM 720 CG MET A 52 16.164 0.162 1.326 1.00 0.00 C ATOM 721 SD MET A 52 15.121 -0.631 2.575 1.00 0.00 S ATOM 722 CE MET A 52 15.986 0.009 4.029 1.00 0.00 C ATOM 0 H MET A 52 17.609 1.816 -0.562 1.00 0.00 H new ATOM 0 HA MET A 52 17.737 -1.123 -1.075 1.00 0.00 H new ATOM 0 HB2 MET A 52 15.019 -0.179 -0.474 1.00 0.00 H new ATOM 0 HB3 MET A 52 15.856 -1.601 0.117 1.00 0.00 H new ATOM 0 HG2 MET A 52 17.212 0.098 1.618 1.00 0.00 H new ATOM 0 HG3 MET A 52 15.918 1.221 1.251 1.00 0.00 H new ATOM 0 HE1 MET A 52 15.502 -0.361 4.933 1.00 0.00 H new ATOM 0 HE2 MET A 52 17.024 -0.324 4.011 1.00 0.00 H new ATOM 0 HE3 MET A 52 15.954 1.099 4.021 1.00 0.00 H new ATOM 732 N PRO A 53 15.967 -0.740 -3.017 1.00 0.00 N ATOM 733 CA PRO A 53 15.383 -0.502 -4.348 1.00 0.00 C ATOM 734 C PRO A 53 14.043 0.227 -4.221 1.00 0.00 C ATOM 735 O PRO A 53 13.271 -0.026 -3.318 1.00 0.00 O ATOM 736 CB PRO A 53 15.189 -1.913 -4.911 1.00 0.00 C ATOM 737 CG PRO A 53 15.134 -2.867 -3.693 1.00 0.00 C ATOM 738 CD PRO A 53 15.801 -2.122 -2.520 1.00 0.00 C ATOM 0 HA PRO A 53 16.007 0.123 -4.986 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.270 -1.975 -5.495 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.009 -2.181 -5.577 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.104 -3.127 -3.451 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.656 -3.799 -3.907 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.180 -2.152 -1.625 1.00 0.00 H new ATOM 0 HD3 PRO A 53 16.760 -2.569 -2.258 1.00 0.00 H new ATOM 746 N ASP A 54 13.762 1.129 -5.121 1.00 0.00 N ATOM 747 CA ASP A 54 12.473 1.874 -5.053 1.00 0.00 C ATOM 748 C ASP A 54 11.331 0.885 -4.804 1.00 0.00 C ATOM 749 O ASP A 54 11.429 -0.283 -5.126 1.00 0.00 O ATOM 750 CB ASP A 54 12.235 2.602 -6.379 1.00 0.00 C ATOM 751 CG ASP A 54 13.525 3.289 -6.828 1.00 0.00 C ATOM 752 OD1 ASP A 54 14.487 2.586 -7.093 1.00 0.00 O ATOM 753 OD2 ASP A 54 13.530 4.506 -6.903 1.00 0.00 O ATOM 0 H ASP A 54 14.369 1.382 -5.900 1.00 0.00 H new ATOM 0 HA ASP A 54 12.512 2.601 -4.241 1.00 0.00 H new ATOM 0 HB2 ASP A 54 11.905 1.894 -7.139 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.440 3.339 -6.263 1.00 0.00 H new ATOM 758 N ASP A 55 10.247 1.340 -4.237 1.00 0.00 N ATOM 759 CA ASP A 55 9.102 0.421 -3.977 1.00 0.00 C ATOM 760 C ASP A 55 7.927 0.809 -4.874 1.00 0.00 C ATOM 761 O ASP A 55 7.258 1.795 -4.644 1.00 0.00 O ATOM 762 CB ASP A 55 8.681 0.526 -2.510 1.00 0.00 C ATOM 763 CG ASP A 55 8.626 -0.872 -1.894 1.00 0.00 C ATOM 764 OD1 ASP A 55 9.652 -1.533 -1.880 1.00 0.00 O ATOM 765 OD2 ASP A 55 7.559 -1.261 -1.450 1.00 0.00 O ATOM 0 H ASP A 55 10.105 2.306 -3.943 1.00 0.00 H new ATOM 0 HA ASP A 55 9.403 -0.604 -4.193 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.387 1.149 -1.962 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.706 1.007 -2.434 1.00 0.00 H new ATOM 770 N ARG A 56 7.674 0.042 -5.899 1.00 0.00 N ATOM 771 CA ARG A 56 6.546 0.370 -6.816 1.00 0.00 C ATOM 772 C ARG A 56 5.331 -0.491 -6.481 1.00 0.00 C ATOM 773 O ARG A 56 5.425 -1.695 -6.355 1.00 0.00 O ATOM 774 CB ARG A 56 6.972 0.097 -8.256 1.00 0.00 C ATOM 775 CG ARG A 56 8.350 0.708 -8.505 1.00 0.00 C ATOM 776 CD ARG A 56 8.255 1.728 -9.640 1.00 0.00 C ATOM 777 NE ARG A 56 9.576 1.837 -10.319 1.00 0.00 N ATOM 778 CZ ARG A 56 9.686 2.511 -11.430 1.00 0.00 C ATOM 779 NH1 ARG A 56 8.846 2.301 -12.406 1.00 0.00 N ATOM 780 NH2 ARG A 56 10.636 3.395 -11.564 1.00 0.00 N ATOM 0 H ARG A 56 8.200 -0.798 -6.141 1.00 0.00 H new ATOM 0 HA ARG A 56 6.284 1.421 -6.697 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.000 -0.977 -8.441 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.244 0.521 -8.948 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.716 1.189 -7.598 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.065 -0.073 -8.762 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.490 1.423 -10.355 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.955 2.699 -9.247 1.00 0.00 H new ATOM 0 HE ARG A 56 10.396 1.384 -9.915 1.00 0.00 H new ATOM 0 HH11 ARG A 56 8.103 1.610 -12.300 1.00 0.00 H new ATOM 0 HH12 ARG A 56 8.932 2.828 -13.275 1.00 0.00 H new ATOM 0 HH21 ARG A 56 11.292 3.558 -10.800 1.00 0.00 H new ATOM 0 HH22 ARG A 56 10.723 3.923 -12.433 1.00 0.00 H new ATOM 794 N CYS A 57 4.186 0.119 -6.351 1.00 0.00 N ATOM 795 CA CYS A 57 2.963 -0.666 -6.043 1.00 0.00 C ATOM 796 C CYS A 57 2.721 -1.650 -7.184 1.00 0.00 C ATOM 797 O CYS A 57 3.022 -1.364 -8.328 1.00 0.00 O ATOM 798 CB CYS A 57 1.765 0.277 -5.917 1.00 0.00 C ATOM 799 SG CYS A 57 2.137 1.569 -4.707 1.00 0.00 S ATOM 0 H CYS A 57 4.046 1.125 -6.445 1.00 0.00 H new ATOM 0 HA CYS A 57 3.090 -1.204 -5.104 1.00 0.00 H new ATOM 0 HB2 CYS A 57 1.538 0.725 -6.885 1.00 0.00 H new ATOM 0 HB3 CYS A 57 0.881 -0.281 -5.609 1.00 0.00 H new ATOM 804 N THR A 58 2.191 -2.806 -6.882 1.00 0.00 N ATOM 805 CA THR A 58 1.938 -3.818 -7.947 1.00 0.00 C ATOM 806 C THR A 58 0.717 -3.412 -8.775 1.00 0.00 C ATOM 807 O THR A 58 0.338 -4.089 -9.710 1.00 0.00 O ATOM 808 CB THR A 58 1.683 -5.184 -7.302 1.00 0.00 C ATOM 809 OG1 THR A 58 0.461 -5.144 -6.577 1.00 0.00 O ATOM 810 CG2 THR A 58 2.832 -5.525 -6.352 1.00 0.00 C ATOM 0 H THR A 58 1.922 -3.093 -5.941 1.00 0.00 H new ATOM 0 HA THR A 58 2.810 -3.876 -8.599 1.00 0.00 H new ATOM 0 HB THR A 58 1.620 -5.946 -8.079 1.00 0.00 H new ATOM 0 HG1 THR A 58 0.117 -6.055 -6.466 1.00 0.00 H new ATOM 0 HG21 THR A 58 2.649 -6.497 -5.894 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.768 -5.557 -6.910 1.00 0.00 H new ATOM 0 HG23 THR A 58 2.899 -4.764 -5.574 1.00 0.00 H new ATOM 818 N GLY A 59 0.100 -2.314 -8.443 1.00 0.00 N ATOM 819 CA GLY A 59 -1.093 -1.872 -9.218 1.00 0.00 C ATOM 820 C GLY A 59 -2.355 -2.405 -8.542 1.00 0.00 C ATOM 821 O GLY A 59 -3.282 -1.670 -8.263 1.00 0.00 O ATOM 0 H GLY A 59 0.369 -1.704 -7.671 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -1.125 -0.784 -9.270 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.032 -2.238 -10.243 1.00 0.00 H new ATOM 825 N GLN A 60 -2.397 -3.681 -8.273 1.00 0.00 N ATOM 826 CA GLN A 60 -3.596 -4.267 -7.612 1.00 0.00 C ATOM 827 C GLN A 60 -3.455 -4.139 -6.093 1.00 0.00 C ATOM 828 O GLN A 60 -4.346 -4.497 -5.347 1.00 0.00 O ATOM 829 CB GLN A 60 -3.713 -5.746 -7.989 1.00 0.00 C ATOM 830 CG GLN A 60 -3.897 -5.874 -9.502 1.00 0.00 C ATOM 831 CD GLN A 60 -5.253 -6.516 -9.798 1.00 0.00 C ATOM 832 OE1 GLN A 60 -6.198 -6.338 -9.055 1.00 0.00 O ATOM 833 NE2 GLN A 60 -5.391 -7.261 -10.861 1.00 0.00 N ATOM 0 H GLN A 60 -1.651 -4.344 -8.483 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.489 -3.735 -7.941 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.819 -6.284 -7.674 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.558 -6.199 -7.470 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -3.838 -4.892 -9.971 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.096 -6.479 -9.927 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -4.598 -7.411 -11.485 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -6.292 -7.693 -11.067 1.00 0.00 H new ATOM 842 N SER A 61 -2.346 -3.633 -5.627 1.00 0.00 N ATOM 843 CA SER A 61 -2.157 -3.487 -4.154 1.00 0.00 C ATOM 844 C SER A 61 -2.501 -2.057 -3.734 1.00 0.00 C ATOM 845 O SER A 61 -2.052 -1.099 -4.333 1.00 0.00 O ATOM 846 CB SER A 61 -0.704 -3.786 -3.788 1.00 0.00 C ATOM 847 OG SER A 61 -0.315 -5.019 -4.378 1.00 0.00 O ATOM 0 H SER A 61 -1.564 -3.315 -6.200 1.00 0.00 H new ATOM 0 HA SER A 61 -2.812 -4.188 -3.637 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.056 -2.982 -4.137 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.593 -3.837 -2.705 1.00 0.00 H new ATOM 0 HG SER A 61 -0.038 -4.865 -5.305 1.00 0.00 H new ATOM 853 N ALA A 62 -3.289 -1.903 -2.706 1.00 0.00 N ATOM 854 CA ALA A 62 -3.655 -0.533 -2.249 1.00 0.00 C ATOM 855 C ALA A 62 -2.515 0.049 -1.410 1.00 0.00 C ATOM 856 O ALA A 62 -1.961 1.082 -1.731 1.00 0.00 O ATOM 857 CB ALA A 62 -4.927 -0.600 -1.401 1.00 0.00 C ATOM 0 H ALA A 62 -3.695 -2.665 -2.163 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.829 0.103 -3.117 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -5.195 0.402 -1.067 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.741 -1.013 -1.997 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.753 -1.237 -0.534 1.00 0.00 H new ATOM 863 N ASP A 63 -2.158 -0.607 -0.340 1.00 0.00 N ATOM 864 CA ASP A 63 -1.054 -0.090 0.517 1.00 0.00 C ATOM 865 C ASP A 63 0.290 -0.525 -0.068 1.00 0.00 C ATOM 866 O ASP A 63 0.352 -1.148 -1.109 1.00 0.00 O ATOM 867 CB ASP A 63 -1.200 -0.650 1.934 1.00 0.00 C ATOM 868 CG ASP A 63 -2.657 -0.529 2.384 1.00 0.00 C ATOM 869 OD1 ASP A 63 -3.208 0.553 2.254 1.00 0.00 O ATOM 870 OD2 ASP A 63 -3.198 -1.518 2.849 1.00 0.00 O ATOM 0 H ASP A 63 -2.583 -1.478 -0.022 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.101 0.998 0.552 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.887 -1.694 1.958 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.550 -0.106 2.620 1.00 0.00 H new ATOM 875 N CYS A 64 1.369 -0.199 0.591 1.00 0.00 N ATOM 876 CA CYS A 64 2.706 -0.590 0.067 1.00 0.00 C ATOM 877 C CYS A 64 3.418 -1.482 1.079 1.00 0.00 C ATOM 878 O CYS A 64 3.449 -1.186 2.256 1.00 0.00 O ATOM 879 CB CYS A 64 3.534 0.666 -0.198 1.00 0.00 C ATOM 880 SG CYS A 64 5.138 0.201 -0.895 1.00 0.00 S ATOM 0 H CYS A 64 1.381 0.321 1.469 1.00 0.00 H new ATOM 0 HA CYS A 64 2.584 -1.143 -0.864 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.004 1.324 -0.887 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.676 1.222 0.729 1.00 0.00 H new ATOM 885 N PRO A 65 3.962 -2.563 0.579 1.00 0.00 N ATOM 886 CA PRO A 65 4.676 -3.544 1.403 1.00 0.00 C ATOM 887 C PRO A 65 6.102 -3.071 1.700 1.00 0.00 C ATOM 888 O PRO A 65 6.451 -1.928 1.478 1.00 0.00 O ATOM 889 CB PRO A 65 4.693 -4.791 0.523 1.00 0.00 C ATOM 890 CG PRO A 65 4.509 -4.317 -0.934 1.00 0.00 C ATOM 891 CD PRO A 65 3.913 -2.908 -0.860 1.00 0.00 C ATOM 0 HA PRO A 65 4.208 -3.709 2.373 1.00 0.00 H new ATOM 0 HB2 PRO A 65 5.633 -5.331 0.637 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.895 -5.476 0.809 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.462 -4.308 -1.462 1.00 0.00 H new ATOM 0 HG3 PRO A 65 3.848 -4.990 -1.480 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.488 -2.201 -1.458 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.891 -2.888 -1.239 1.00 0.00 H new ATOM 899 N ARG A 66 6.931 -3.952 2.196 1.00 0.00 N ATOM 900 CA ARG A 66 8.339 -3.570 2.504 1.00 0.00 C ATOM 901 C ARG A 66 9.273 -4.699 2.062 1.00 0.00 C ATOM 902 O ARG A 66 9.370 -5.723 2.707 1.00 0.00 O ATOM 903 CB ARG A 66 8.499 -3.343 4.012 1.00 0.00 C ATOM 904 CG ARG A 66 7.168 -2.884 4.613 1.00 0.00 C ATOM 905 CD ARG A 66 7.434 -2.039 5.862 1.00 0.00 C ATOM 906 NE ARG A 66 7.994 -2.903 6.939 1.00 0.00 N ATOM 907 CZ ARG A 66 8.032 -2.469 8.170 1.00 0.00 C ATOM 908 NH1 ARG A 66 6.996 -1.861 8.682 1.00 0.00 N ATOM 909 NH2 ARG A 66 9.107 -2.642 8.888 1.00 0.00 N ATOM 0 H ARG A 66 6.692 -4.922 2.401 1.00 0.00 H new ATOM 0 HA ARG A 66 8.589 -2.651 1.974 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.828 -4.263 4.494 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.269 -2.594 4.196 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.608 -2.303 3.881 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.556 -3.748 4.870 1.00 0.00 H new ATOM 0 HD2 ARG A 66 8.131 -1.235 5.628 1.00 0.00 H new ATOM 0 HD3 ARG A 66 6.510 -1.571 6.201 1.00 0.00 H new ATOM 0 HE ARG A 66 8.348 -3.833 6.715 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.156 -1.725 8.120 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.027 -1.523 9.644 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.917 -3.116 8.488 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.138 -2.303 9.850 1.00 0.00 H new