USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 279 hydrogens (2 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 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 167:sc= 1.02 (180deg=0.665) USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 14 SER OG : rot 91:sc= 1.32 USER MOD Single : A 17 ASN : amide:sc= 0.813 K(o=0.81,f=-0.25) USER MOD Single : A 22 ASN : amide:sc= -0.152 K(o=-0.15,f=-7.1!) USER MOD Single : A 25 LYS NZ :NH3+ 153:sc= 2.17 (180deg=1.76) USER MOD Single : A 29 MET CE :methyl -172:sc= -1.68 (180deg=-2.18) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 88:sc= 0.22 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.069 16.727 0.114 1.00 0.00 N ATOM 2 CA GLU A 1 -1.689 15.481 -0.275 1.00 0.00 C ATOM 3 C GLU A 1 -2.237 14.784 0.959 1.00 0.00 C ATOM 4 O GLU A 1 -1.474 14.257 1.770 1.00 0.00 O ATOM 5 CB GLU A 1 -0.660 14.574 -0.976 1.00 0.00 C ATOM 6 CG GLU A 1 -1.222 13.255 -1.499 1.00 0.00 C ATOM 7 CD GLU A 1 -2.250 13.450 -2.581 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.449 13.559 -2.274 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.878 13.498 -3.767 1.00 0.00 O ATOM 0 H1 GLU A 1 -0.693 17.206 -0.729 1.00 0.00 H new ATOM 0 H2 GLU A 1 -1.775 17.337 0.573 1.00 0.00 H new ATOM 0 H3 GLU A 1 -0.292 16.536 0.778 1.00 0.00 H new ATOM 0 HA GLU A 1 -2.505 15.686 -0.969 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -0.222 15.122 -1.810 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.148 14.357 -0.277 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.406 12.645 -1.885 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -1.670 12.703 -0.673 1.00 0.00 H new ATOM 18 N HIS A 2 -3.540 14.814 1.134 1.00 0.00 N ATOM 19 CA HIS A 2 -4.152 14.087 2.219 1.00 0.00 C ATOM 20 C HIS A 2 -4.369 12.674 1.750 1.00 0.00 C ATOM 21 O HIS A 2 -5.162 12.414 0.835 1.00 0.00 O ATOM 22 CB HIS A 2 -5.456 14.737 2.701 1.00 0.00 C ATOM 23 CG HIS A 2 -5.261 16.095 3.316 1.00 0.00 C ATOM 24 ND1 HIS A 2 -5.838 17.253 2.841 1.00 0.00 N ATOM 25 CD2 HIS A 2 -4.541 16.461 4.405 1.00 0.00 C ATOM 26 CE1 HIS A 2 -5.460 18.262 3.626 1.00 0.00 C ATOM 27 NE2 HIS A 2 -4.666 17.837 4.595 1.00 0.00 N ATOM 0 H HIS A 2 -4.190 15.331 0.542 1.00 0.00 H new ATOM 0 HA HIS A 2 -3.493 14.100 3.087 1.00 0.00 H new ATOM 0 HB2 HIS A 2 -6.142 14.824 1.858 1.00 0.00 H new ATOM 0 HB3 HIS A 2 -5.930 14.082 3.431 1.00 0.00 H new ATOM 0 HD2 HIS A 2 -3.963 15.793 5.026 1.00 0.00 H new ATOM 0 HE1 HIS A 2 -5.762 19.290 3.489 1.00 0.00 H new ATOM 0 HE2 HIS A 2 -4.235 18.399 5.329 1.00 0.00 H new ATOM 35 N CYS A 3 -3.646 11.785 2.342 1.00 0.00 N ATOM 36 CA CYS A 3 -3.590 10.419 1.911 1.00 0.00 C ATOM 37 C CYS A 3 -4.720 9.590 2.495 1.00 0.00 C ATOM 38 O CYS A 3 -5.182 9.834 3.613 1.00 0.00 O ATOM 39 CB CYS A 3 -2.252 9.845 2.317 1.00 0.00 C ATOM 40 SG CYS A 3 -1.945 9.992 4.101 1.00 0.00 S ATOM 0 H CYS A 3 -3.064 11.986 3.155 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.706 10.388 0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.209 8.795 2.029 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.460 10.358 1.772 1.00 0.00 H new ATOM 45 N ALA A 4 -5.178 8.630 1.738 1.00 0.00 N ATOM 46 CA ALA A 4 -6.211 7.736 2.181 1.00 0.00 C ATOM 47 C ALA A 4 -6.041 6.429 1.469 1.00 0.00 C ATOM 48 O ALA A 4 -5.806 6.423 0.258 1.00 0.00 O ATOM 49 CB ALA A 4 -7.590 8.319 1.894 1.00 0.00 C ATOM 0 H ALA A 4 -4.843 8.446 0.792 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.131 7.589 3.258 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.357 7.625 2.238 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.699 9.269 2.417 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.701 8.480 0.822 1.00 0.00 H new ATOM 55 N ASP A 5 -6.082 5.341 2.212 1.00 0.00 N ATOM 56 CA ASP A 5 -5.993 4.000 1.624 1.00 0.00 C ATOM 57 C ASP A 5 -7.141 3.781 0.644 1.00 0.00 C ATOM 58 O ASP A 5 -8.284 4.237 0.880 1.00 0.00 O ATOM 59 CB ASP A 5 -6.039 2.898 2.689 1.00 0.00 C ATOM 60 CG ASP A 5 -5.033 3.059 3.799 1.00 0.00 C ATOM 61 OD1 ASP A 5 -3.827 2.756 3.621 1.00 0.00 O ATOM 62 OD2 ASP A 5 -5.439 3.461 4.891 1.00 0.00 O ATOM 0 H ASP A 5 -6.176 5.349 3.228 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.034 3.941 1.109 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.039 2.871 3.123 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.876 1.935 2.205 1.00 0.00 H new ATOM 67 N GLU A 6 -6.841 3.116 -0.440 1.00 0.00 N ATOM 68 CA GLU A 6 -7.786 2.846 -1.486 1.00 0.00 C ATOM 69 C GLU A 6 -8.843 1.837 -0.983 1.00 0.00 C ATOM 70 O GLU A 6 -8.580 1.026 -0.093 1.00 0.00 O ATOM 71 CB GLU A 6 -7.044 2.318 -2.738 1.00 0.00 C ATOM 72 CG GLU A 6 -7.583 2.846 -4.067 1.00 0.00 C ATOM 73 CD GLU A 6 -9.042 2.590 -4.238 1.00 0.00 C ATOM 74 OE1 GLU A 6 -9.858 3.473 -3.875 1.00 0.00 O ATOM 75 OE2 GLU A 6 -9.414 1.490 -4.650 1.00 0.00 O ATOM 0 H GLU A 6 -5.911 2.739 -0.623 1.00 0.00 H new ATOM 0 HA GLU A 6 -8.303 3.764 -1.766 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.990 2.583 -2.658 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -7.100 1.229 -2.745 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.396 3.918 -4.130 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.038 2.379 -4.887 1.00 0.00 H new ATOM 82 N LYS A 7 -10.022 1.919 -1.548 1.00 0.00 N ATOM 83 CA LYS A 7 -11.158 1.120 -1.150 1.00 0.00 C ATOM 84 C LYS A 7 -11.191 -0.243 -1.832 1.00 0.00 C ATOM 85 O LYS A 7 -11.607 -1.241 -1.237 1.00 0.00 O ATOM 86 CB LYS A 7 -12.440 1.902 -1.414 1.00 0.00 C ATOM 87 CG LYS A 7 -12.709 2.182 -2.889 1.00 0.00 C ATOM 88 CD LYS A 7 -13.760 3.240 -3.068 1.00 0.00 C ATOM 89 CE LYS A 7 -13.217 4.622 -2.713 1.00 0.00 C ATOM 90 NZ LYS A 7 -12.074 5.021 -3.578 1.00 0.00 N ATOM 0 H LYS A 7 -10.225 2.558 -2.316 1.00 0.00 H new ATOM 0 HA LYS A 7 -11.067 0.915 -0.083 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -13.282 1.347 -1.002 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -12.391 2.850 -0.879 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -11.786 2.500 -3.374 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -13.028 1.264 -3.382 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -14.110 3.238 -4.100 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -14.621 3.012 -2.439 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -14.015 5.358 -2.807 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -12.900 4.628 -1.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.882 6.036 -3.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.230 4.474 -3.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -12.309 4.832 -4.573 1.00 0.00 H new ATOM 104 N ASN A 8 -10.745 -0.280 -3.052 1.00 0.00 N ATOM 105 CA ASN A 8 -10.796 -1.498 -3.869 1.00 0.00 C ATOM 106 C ASN A 8 -9.509 -2.264 -3.778 1.00 0.00 C ATOM 107 O ASN A 8 -9.457 -3.458 -4.069 1.00 0.00 O ATOM 108 CB ASN A 8 -11.127 -1.188 -5.338 1.00 0.00 C ATOM 109 CG ASN A 8 -12.520 -0.611 -5.528 1.00 0.00 C ATOM 110 OD1 ASN A 8 -13.447 -0.916 -4.768 1.00 0.00 O ATOM 111 ND2 ASN A 8 -12.681 0.224 -6.525 1.00 0.00 N ATOM 0 H ASN A 8 -10.332 0.523 -3.527 1.00 0.00 H new ATOM 0 HA ASN A 8 -11.599 -2.116 -3.468 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.392 -0.484 -5.729 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.036 -2.102 -5.925 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -13.594 0.646 -6.695 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -11.893 0.452 -7.131 1.00 0.00 H new ATOM 118 N PHE A 9 -8.467 -1.585 -3.395 1.00 0.00 N ATOM 119 CA PHE A 9 -7.194 -2.215 -3.184 1.00 0.00 C ATOM 120 C PHE A 9 -7.213 -2.793 -1.790 1.00 0.00 C ATOM 121 O PHE A 9 -7.601 -2.100 -0.846 1.00 0.00 O ATOM 122 CB PHE A 9 -6.090 -1.182 -3.285 1.00 0.00 C ATOM 123 CG PHE A 9 -4.748 -1.797 -3.423 1.00 0.00 C ATOM 124 CD1 PHE A 9 -4.378 -2.356 -4.617 1.00 0.00 C ATOM 125 CD2 PHE A 9 -3.859 -1.813 -2.376 1.00 0.00 C ATOM 126 CE1 PHE A 9 -3.150 -2.918 -4.775 1.00 0.00 C ATOM 127 CE2 PHE A 9 -2.620 -2.376 -2.520 1.00 0.00 C ATOM 128 CZ PHE A 9 -2.258 -2.930 -3.724 1.00 0.00 C ATOM 0 H PHE A 9 -8.474 -0.580 -3.220 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.015 -2.990 -3.930 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -6.279 -0.535 -4.142 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.107 -0.549 -2.398 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.071 -2.350 -5.445 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.141 -1.377 -1.429 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.874 -3.355 -5.723 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.929 -2.385 -1.690 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.280 -3.372 -3.846 1.00 0.00 H new ATOM 138 N ASP A 10 -6.864 -4.043 -1.639 1.00 0.00 N ATOM 139 CA ASP A 10 -6.880 -4.615 -0.309 1.00 0.00 C ATOM 140 C ASP A 10 -5.562 -4.351 0.387 1.00 0.00 C ATOM 141 O ASP A 10 -4.519 -4.951 0.059 1.00 0.00 O ATOM 142 CB ASP A 10 -7.202 -6.100 -0.298 1.00 0.00 C ATOM 143 CG ASP A 10 -7.507 -6.571 1.109 1.00 0.00 C ATOM 144 OD1 ASP A 10 -6.590 -6.790 1.895 1.00 0.00 O ATOM 145 OD2 ASP A 10 -8.690 -6.720 1.455 1.00 0.00 O ATOM 0 H ASP A 10 -6.574 -4.671 -2.389 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.687 -4.124 0.235 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.056 -6.297 -0.946 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.360 -6.663 -0.701 1.00 0.00 H new ATOM 150 N CYS A 11 -5.610 -3.459 1.327 1.00 0.00 N ATOM 151 CA CYS A 11 -4.452 -3.011 2.057 1.00 0.00 C ATOM 152 C CYS A 11 -3.967 -4.060 3.048 1.00 0.00 C ATOM 153 O CYS A 11 -2.775 -4.139 3.342 1.00 0.00 O ATOM 154 CB CYS A 11 -4.788 -1.710 2.792 1.00 0.00 C ATOM 155 SG CYS A 11 -5.474 -0.424 1.721 1.00 0.00 S ATOM 0 H CYS A 11 -6.476 -3.007 1.620 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.646 -2.839 1.344 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.501 -1.926 3.587 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.885 -1.329 3.269 1.00 0.00 H new ATOM 160 N ARG A 12 -4.871 -4.900 3.519 1.00 0.00 N ATOM 161 CA ARG A 12 -4.529 -5.873 4.549 1.00 0.00 C ATOM 162 C ARG A 12 -3.761 -7.021 3.949 1.00 0.00 C ATOM 163 O ARG A 12 -2.731 -7.435 4.477 1.00 0.00 O ATOM 164 CB ARG A 12 -5.778 -6.388 5.253 1.00 0.00 C ATOM 165 CG ARG A 12 -6.664 -5.294 5.810 1.00 0.00 C ATOM 166 CD ARG A 12 -5.926 -4.398 6.783 1.00 0.00 C ATOM 167 NE ARG A 12 -6.771 -3.295 7.235 1.00 0.00 N ATOM 168 CZ ARG A 12 -6.351 -2.250 7.963 1.00 0.00 C ATOM 169 NH1 ARG A 12 -5.101 -2.212 8.436 1.00 0.00 N ATOM 170 NH2 ARG A 12 -7.192 -1.269 8.250 1.00 0.00 N ATOM 0 H ARG A 12 -5.842 -4.931 3.209 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.902 -5.375 5.289 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.357 -6.989 4.551 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.478 -7.049 6.067 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.054 -4.692 4.989 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.521 -5.743 6.311 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.598 -4.983 7.642 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.030 -4.001 6.307 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.757 -3.322 6.977 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.459 -2.981 8.244 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.789 -1.414 8.989 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.156 -1.310 7.918 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.877 -0.472 8.803 1.00 0.00 H new ATOM 184 N ARG A 13 -4.254 -7.506 2.837 1.00 0.00 N ATOM 185 CA ARG A 13 -3.643 -8.583 2.104 1.00 0.00 C ATOM 186 C ARG A 13 -2.267 -8.164 1.662 1.00 0.00 C ATOM 187 O ARG A 13 -1.311 -8.861 1.904 1.00 0.00 O ATOM 188 CB ARG A 13 -4.479 -8.906 0.883 1.00 0.00 C ATOM 189 CG ARG A 13 -4.000 -10.093 0.081 1.00 0.00 C ATOM 190 CD ARG A 13 -4.785 -10.201 -1.201 1.00 0.00 C ATOM 191 NE ARG A 13 -6.227 -10.288 -0.959 1.00 0.00 N ATOM 192 CZ ARG A 13 -7.179 -9.902 -1.824 1.00 0.00 C ATOM 193 NH1 ARG A 13 -6.843 -9.288 -2.960 1.00 0.00 N ATOM 194 NH2 ARG A 13 -8.462 -10.103 -1.533 1.00 0.00 N ATOM 0 H ARG A 13 -5.110 -7.154 2.408 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.576 -9.464 2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.505 -9.091 1.202 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -4.500 -8.031 0.233 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.938 -9.987 -0.141 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.114 -11.006 0.665 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.575 -9.335 -1.828 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.457 -11.082 -1.753 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.532 -10.671 -0.064 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.861 -9.111 -3.173 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.568 -8.996 -3.615 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.722 -10.550 -0.654 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.186 -9.810 -2.189 1.00 0.00 H new ATOM 208 N SER A 14 -2.185 -6.993 1.059 1.00 0.00 N ATOM 209 CA SER A 14 -0.921 -6.470 0.553 1.00 0.00 C ATOM 210 C SER A 14 0.123 -6.310 1.683 1.00 0.00 C ATOM 211 O SER A 14 1.326 -6.560 1.493 1.00 0.00 O ATOM 212 CB SER A 14 -1.169 -5.150 -0.172 1.00 0.00 C ATOM 213 OG SER A 14 -2.149 -5.328 -1.195 1.00 0.00 O ATOM 0 H SER A 14 -2.984 -6.378 0.905 1.00 0.00 H new ATOM 0 HA SER A 14 -0.505 -7.187 -0.155 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.506 -4.394 0.538 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.239 -4.785 -0.608 1.00 0.00 H new ATOM 0 HG SER A 14 -3.040 -5.145 -0.830 1.00 0.00 H new ATOM 219 N LEU A 15 -0.346 -5.946 2.864 1.00 0.00 N ATOM 220 CA LEU A 15 0.528 -5.798 4.011 1.00 0.00 C ATOM 221 C LEU A 15 0.989 -7.174 4.486 1.00 0.00 C ATOM 222 O LEU A 15 2.161 -7.378 4.802 1.00 0.00 O ATOM 223 CB LEU A 15 -0.200 -5.066 5.139 1.00 0.00 C ATOM 224 CG LEU A 15 0.636 -4.730 6.373 1.00 0.00 C ATOM 225 CD1 LEU A 15 1.766 -3.776 6.013 1.00 0.00 C ATOM 226 CD2 LEU A 15 -0.238 -4.145 7.466 1.00 0.00 C ATOM 0 H LEU A 15 -1.329 -5.748 3.052 1.00 0.00 H new ATOM 0 HA LEU A 15 1.399 -5.210 3.722 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.608 -4.138 4.738 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.046 -5.677 5.454 1.00 0.00 H new ATOM 0 HG LEU A 15 1.079 -5.652 6.749 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.349 -3.549 6.906 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.410 -4.241 5.267 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.349 -2.854 5.609 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.375 -3.912 8.337 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.714 -3.234 7.103 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.004 -4.868 7.745 1.00 0.00 H new ATOM 238 N ARG A 16 0.059 -8.111 4.492 1.00 0.00 N ATOM 239 CA ARG A 16 0.290 -9.459 4.899 1.00 0.00 C ATOM 240 C ARG A 16 1.222 -10.191 3.919 1.00 0.00 C ATOM 241 O ARG A 16 2.023 -11.033 4.323 1.00 0.00 O ATOM 242 CB ARG A 16 -1.066 -10.149 5.000 1.00 0.00 C ATOM 243 CG ARG A 16 -1.021 -11.611 5.315 1.00 0.00 C ATOM 244 CD ARG A 16 -0.304 -11.891 6.629 1.00 0.00 C ATOM 245 NE ARG A 16 -0.898 -11.158 7.749 1.00 0.00 N ATOM 246 CZ ARG A 16 -0.355 -11.048 8.969 1.00 0.00 C ATOM 247 NH1 ARG A 16 0.811 -11.614 9.237 1.00 0.00 N ATOM 248 NH2 ARG A 16 -0.981 -10.359 9.908 1.00 0.00 N ATOM 0 H ARG A 16 -0.903 -7.936 4.202 1.00 0.00 H new ATOM 0 HA ARG A 16 0.793 -9.477 5.866 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.654 -9.647 5.769 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -1.594 -10.014 4.056 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.037 -12.002 5.366 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.516 -12.140 4.507 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.337 -12.960 6.838 1.00 0.00 H new ATOM 0 HD3 ARG A 16 0.747 -11.617 6.534 1.00 0.00 H new ATOM 0 HE ARG A 16 -1.793 -10.696 7.588 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.302 -12.138 8.513 1.00 0.00 H new ATOM 0 HH12 ARG A 16 1.219 -11.526 10.168 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.875 -9.913 9.703 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.570 -10.274 10.838 1.00 0.00 H new ATOM 262 N ASN A 17 1.101 -9.870 2.644 1.00 0.00 N ATOM 263 CA ASN A 17 1.955 -10.467 1.614 1.00 0.00 C ATOM 264 C ASN A 17 3.359 -9.977 1.813 1.00 0.00 C ATOM 265 O ASN A 17 4.325 -10.755 1.848 1.00 0.00 O ATOM 266 CB ASN A 17 1.538 -10.039 0.201 1.00 0.00 C ATOM 267 CG ASN A 17 0.157 -10.449 -0.247 1.00 0.00 C ATOM 268 OD1 ASN A 17 -0.377 -11.492 0.144 1.00 0.00 O ATOM 269 ND2 ASN A 17 -0.432 -9.630 -1.072 1.00 0.00 N ATOM 0 H ASN A 17 0.420 -9.198 2.289 1.00 0.00 H new ATOM 0 HA ASN A 17 1.868 -11.550 1.705 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.608 -8.953 0.139 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.261 -10.446 -0.506 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.368 -9.841 -1.418 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.043 -8.778 -1.371 1.00 0.00 H new ATOM 276 N GLY A 18 3.461 -8.685 1.990 1.00 0.00 N ATOM 277 CA GLY A 18 4.731 -8.058 2.109 1.00 0.00 C ATOM 278 C GLY A 18 4.987 -7.162 0.934 1.00 0.00 C ATOM 279 O GLY A 18 6.131 -6.791 0.659 1.00 0.00 O ATOM 0 H GLY A 18 2.665 -8.050 2.054 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.772 -7.479 3.031 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.512 -8.815 2.173 1.00 0.00 H new ATOM 283 N ASP A 19 3.906 -6.790 0.234 1.00 0.00 N ATOM 284 CA ASP A 19 3.983 -5.907 -0.943 1.00 0.00 C ATOM 285 C ASP A 19 4.614 -4.600 -0.565 1.00 0.00 C ATOM 286 O ASP A 19 5.436 -4.066 -1.282 1.00 0.00 O ATOM 287 CB ASP A 19 2.590 -5.608 -1.541 1.00 0.00 C ATOM 288 CG ASP A 19 1.916 -6.793 -2.187 1.00 0.00 C ATOM 289 OD1 ASP A 19 1.164 -7.493 -1.523 1.00 0.00 O ATOM 290 OD2 ASP A 19 2.128 -7.031 -3.394 1.00 0.00 O ATOM 0 H ASP A 19 2.958 -7.089 0.464 1.00 0.00 H new ATOM 0 HA ASP A 19 4.582 -6.430 -1.689 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.944 -5.226 -0.750 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.690 -4.815 -2.282 1.00 0.00 H new ATOM 295 N CYS A 20 4.273 -4.125 0.603 1.00 0.00 N ATOM 296 CA CYS A 20 4.739 -2.839 1.072 1.00 0.00 C ATOM 297 C CYS A 20 6.184 -2.905 1.590 1.00 0.00 C ATOM 298 O CYS A 20 6.775 -1.896 1.933 1.00 0.00 O ATOM 299 CB CYS A 20 3.775 -2.284 2.131 1.00 0.00 C ATOM 300 SG CYS A 20 4.093 -0.560 2.625 1.00 0.00 S ATOM 0 H CYS A 20 3.665 -4.615 1.259 1.00 0.00 H new ATOM 0 HA CYS A 20 4.750 -2.151 0.226 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.757 -2.356 1.748 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.828 -2.917 3.017 1.00 0.00 H new ATOM 305 N ASP A 21 6.767 -4.083 1.622 1.00 0.00 N ATOM 306 CA ASP A 21 8.147 -4.197 2.071 1.00 0.00 C ATOM 307 C ASP A 21 9.049 -4.280 0.844 1.00 0.00 C ATOM 308 O ASP A 21 10.277 -4.167 0.920 1.00 0.00 O ATOM 309 CB ASP A 21 8.318 -5.428 2.948 1.00 0.00 C ATOM 310 CG ASP A 21 9.607 -5.418 3.743 1.00 0.00 C ATOM 311 OD1 ASP A 21 10.619 -5.987 3.284 1.00 0.00 O ATOM 312 OD2 ASP A 21 9.616 -4.845 4.871 1.00 0.00 O ATOM 0 H ASP A 21 6.324 -4.961 1.350 1.00 0.00 H new ATOM 0 HA ASP A 21 8.418 -3.325 2.666 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.475 -5.497 3.635 1.00 0.00 H new ATOM 0 HB3 ASP A 21 8.292 -6.319 2.321 1.00 0.00 H new ATOM 317 N ASN A 22 8.414 -4.435 -0.297 1.00 0.00 N ATOM 318 CA ASN A 22 9.091 -4.512 -1.576 1.00 0.00 C ATOM 319 C ASN A 22 9.339 -3.099 -2.066 1.00 0.00 C ATOM 320 O ASN A 22 8.401 -2.317 -2.216 1.00 0.00 O ATOM 321 CB ASN A 22 8.224 -5.330 -2.572 1.00 0.00 C ATOM 322 CG ASN A 22 8.762 -5.431 -4.010 1.00 0.00 C ATOM 323 OD1 ASN A 22 9.415 -4.531 -4.529 1.00 0.00 O ATOM 324 ND2 ASN A 22 8.472 -6.531 -4.663 1.00 0.00 N ATOM 0 H ASN A 22 7.399 -4.512 -0.365 1.00 0.00 H new ATOM 0 HA ASN A 22 10.050 -5.022 -1.485 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.107 -6.339 -2.177 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.230 -4.885 -2.608 1.00 0.00 H new ATOM 0 HD21 ASN A 22 8.791 -6.653 -5.624 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.928 -7.265 -4.210 1.00 0.00 H new ATOM 331 N ASP A 23 10.597 -2.789 -2.310 1.00 0.00 N ATOM 332 CA ASP A 23 11.040 -1.450 -2.716 1.00 0.00 C ATOM 333 C ASP A 23 10.326 -0.931 -3.951 1.00 0.00 C ATOM 334 O ASP A 23 9.907 0.224 -3.994 1.00 0.00 O ATOM 335 CB ASP A 23 12.551 -1.425 -2.947 1.00 0.00 C ATOM 336 CG ASP A 23 13.037 -0.084 -3.446 1.00 0.00 C ATOM 337 OD1 ASP A 23 13.186 0.087 -4.678 1.00 0.00 O ATOM 338 OD2 ASP A 23 13.277 0.826 -2.621 1.00 0.00 O ATOM 0 H ASP A 23 11.359 -3.463 -2.234 1.00 0.00 H new ATOM 0 HA ASP A 23 10.781 -0.786 -1.891 1.00 0.00 H new ATOM 0 HB2 ASP A 23 13.062 -1.670 -2.016 1.00 0.00 H new ATOM 0 HB3 ASP A 23 12.818 -2.197 -3.669 1.00 0.00 H new ATOM 343 N ASP A 24 10.127 -1.785 -4.926 1.00 0.00 N ATOM 344 CA ASP A 24 9.519 -1.363 -6.189 1.00 0.00 C ATOM 345 C ASP A 24 8.021 -1.227 -6.061 1.00 0.00 C ATOM 346 O ASP A 24 7.358 -0.594 -6.887 1.00 0.00 O ATOM 347 CB ASP A 24 9.894 -2.293 -7.344 1.00 0.00 C ATOM 348 CG ASP A 24 11.365 -2.227 -7.671 1.00 0.00 C ATOM 349 OD1 ASP A 24 12.141 -3.065 -7.170 1.00 0.00 O ATOM 350 OD2 ASP A 24 11.787 -1.303 -8.398 1.00 0.00 O ATOM 0 H ASP A 24 10.372 -2.774 -4.881 1.00 0.00 H new ATOM 0 HA ASP A 24 9.924 -0.379 -6.424 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.626 -3.317 -7.086 1.00 0.00 H new ATOM 0 HB3 ASP A 24 9.314 -2.025 -8.227 1.00 0.00 H new ATOM 355 N LYS A 25 7.485 -1.800 -5.021 1.00 0.00 N ATOM 356 CA LYS A 25 6.081 -1.690 -4.735 1.00 0.00 C ATOM 357 C LYS A 25 5.796 -0.577 -3.771 1.00 0.00 C ATOM 358 O LYS A 25 4.655 -0.263 -3.529 1.00 0.00 O ATOM 359 CB LYS A 25 5.545 -2.981 -4.211 1.00 0.00 C ATOM 360 CG LYS A 25 5.259 -3.985 -5.264 1.00 0.00 C ATOM 361 CD LYS A 25 4.998 -5.311 -4.639 1.00 0.00 C ATOM 362 CE LYS A 25 4.201 -6.190 -5.563 1.00 0.00 C ATOM 363 NZ LYS A 25 2.786 -5.745 -5.642 1.00 0.00 N ATOM 0 H LYS A 25 8.009 -2.357 -4.346 1.00 0.00 H new ATOM 0 HA LYS A 25 5.576 -1.455 -5.672 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.263 -3.402 -3.507 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.630 -2.783 -3.653 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.395 -3.673 -5.852 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.103 -4.056 -5.950 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.943 -5.795 -4.395 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.458 -5.176 -3.702 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.646 -6.174 -6.558 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.241 -7.221 -5.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.385 -6.025 -6.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.239 -6.188 -4.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.742 -4.710 -5.545 1.00 0.00 H new ATOM 377 N LEU A 26 6.835 0.014 -3.225 1.00 0.00 N ATOM 378 CA LEU A 26 6.684 1.157 -2.321 1.00 0.00 C ATOM 379 C LEU A 26 5.901 2.274 -2.982 1.00 0.00 C ATOM 380 O LEU A 26 4.985 2.816 -2.389 1.00 0.00 O ATOM 381 CB LEU A 26 8.032 1.664 -1.825 1.00 0.00 C ATOM 382 CG LEU A 26 8.778 0.755 -0.862 1.00 0.00 C ATOM 383 CD1 LEU A 26 10.143 1.326 -0.559 1.00 0.00 C ATOM 384 CD2 LEU A 26 7.988 0.594 0.418 1.00 0.00 C ATOM 0 H LEU A 26 7.801 -0.271 -3.385 1.00 0.00 H new ATOM 0 HA LEU A 26 6.122 0.812 -1.453 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.670 1.844 -2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.878 2.627 -1.338 1.00 0.00 H new ATOM 0 HG LEU A 26 8.901 -0.223 -1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.668 0.666 0.132 1.00 0.00 H new ATOM 0 HD12 LEU A 26 10.714 1.413 -1.483 1.00 0.00 H new ATOM 0 HD13 LEU A 26 10.033 2.312 -0.107 1.00 0.00 H new ATOM 0 HD21 LEU A 26 8.531 -0.059 1.101 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.847 1.569 0.884 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.016 0.155 0.193 1.00 0.00 H new ATOM 396 N LEU A 27 6.222 2.558 -4.238 1.00 0.00 N ATOM 397 CA LEU A 27 5.530 3.545 -5.018 1.00 0.00 C ATOM 398 C LEU A 27 4.046 3.197 -5.079 1.00 0.00 C ATOM 399 O LEU A 27 3.184 4.011 -4.750 1.00 0.00 O ATOM 400 CB LEU A 27 6.106 3.523 -6.416 1.00 0.00 C ATOM 401 CG LEU A 27 5.370 4.345 -7.427 1.00 0.00 C ATOM 402 CD1 LEU A 27 5.593 5.835 -7.221 1.00 0.00 C ATOM 403 CD2 LEU A 27 5.688 3.892 -8.823 1.00 0.00 C ATOM 0 H LEU A 27 6.982 2.097 -4.739 1.00 0.00 H new ATOM 0 HA LEU A 27 5.647 4.532 -4.571 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.138 3.872 -6.371 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.133 2.490 -6.763 1.00 0.00 H new ATOM 0 HG LEU A 27 4.302 4.183 -7.278 1.00 0.00 H new ATOM 0 HD11 LEU A 27 5.040 6.393 -7.977 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.243 6.122 -6.229 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.656 6.059 -7.309 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.140 4.506 -9.538 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.758 3.993 -9.003 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.397 2.848 -8.942 1.00 0.00 H new ATOM 415 N GLU A 28 3.788 1.942 -5.418 1.00 0.00 N ATOM 416 CA GLU A 28 2.448 1.388 -5.555 1.00 0.00 C ATOM 417 C GLU A 28 1.684 1.540 -4.242 1.00 0.00 C ATOM 418 O GLU A 28 0.512 1.922 -4.219 1.00 0.00 O ATOM 419 CB GLU A 28 2.577 -0.105 -5.953 1.00 0.00 C ATOM 420 CG GLU A 28 1.275 -0.886 -6.052 1.00 0.00 C ATOM 421 CD GLU A 28 1.479 -2.300 -6.569 1.00 0.00 C ATOM 422 OE1 GLU A 28 1.877 -3.201 -5.795 1.00 0.00 O ATOM 423 OE2 GLU A 28 1.231 -2.543 -7.778 1.00 0.00 O ATOM 0 H GLU A 28 4.524 1.263 -5.611 1.00 0.00 H new ATOM 0 HA GLU A 28 1.892 1.922 -6.326 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.085 -0.161 -6.916 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.220 -0.600 -5.225 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.805 -0.927 -5.070 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.588 -0.357 -6.713 1.00 0.00 H new ATOM 430 N MET A 29 2.396 1.379 -3.166 1.00 0.00 N ATOM 431 CA MET A 29 1.800 1.382 -1.851 1.00 0.00 C ATOM 432 C MET A 29 1.624 2.781 -1.324 1.00 0.00 C ATOM 433 O MET A 29 0.766 3.033 -0.488 1.00 0.00 O ATOM 434 CB MET A 29 2.610 0.529 -0.885 1.00 0.00 C ATOM 435 CG MET A 29 2.580 -0.956 -1.210 1.00 0.00 C ATOM 436 SD MET A 29 0.906 -1.616 -1.349 1.00 0.00 S ATOM 437 CE MET A 29 0.231 -1.108 0.217 1.00 0.00 C ATOM 0 H MET A 29 3.407 1.241 -3.169 1.00 0.00 H new ATOM 0 HA MET A 29 0.807 0.942 -1.940 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.644 0.872 -0.890 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.229 0.679 0.125 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.111 -1.128 -2.146 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.117 -1.503 -0.434 1.00 0.00 H new ATOM 0 HE1 MET A 29 -0.752 -1.558 0.353 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.892 -1.432 1.021 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.139 -0.022 0.238 1.00 0.00 H new ATOM 447 N GLY A 30 2.416 3.678 -1.851 1.00 0.00 N ATOM 448 CA GLY A 30 2.383 5.075 -1.472 1.00 0.00 C ATOM 449 C GLY A 30 1.099 5.746 -1.881 1.00 0.00 C ATOM 450 O GLY A 30 0.661 6.719 -1.243 1.00 0.00 O ATOM 0 H GLY A 30 3.112 3.461 -2.564 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.507 5.160 -0.392 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.224 5.594 -1.931 1.00 0.00 H new ATOM 454 N TYR A 31 0.493 5.254 -2.943 1.00 0.00 N ATOM 455 CA TYR A 31 -0.768 5.790 -3.368 1.00 0.00 C ATOM 456 C TYR A 31 -1.936 4.898 -3.045 1.00 0.00 C ATOM 457 O TYR A 31 -3.022 5.384 -2.759 1.00 0.00 O ATOM 458 CB TYR A 31 -0.775 6.258 -4.815 1.00 0.00 C ATOM 459 CG TYR A 31 -0.350 5.286 -5.860 1.00 0.00 C ATOM 460 CD1 TYR A 31 -1.209 4.327 -6.333 1.00 0.00 C ATOM 461 CD2 TYR A 31 0.908 5.370 -6.412 1.00 0.00 C ATOM 462 CE1 TYR A 31 -0.828 3.474 -7.323 1.00 0.00 C ATOM 463 CE2 TYR A 31 1.302 4.516 -7.398 1.00 0.00 C ATOM 464 CZ TYR A 31 0.429 3.565 -7.855 1.00 0.00 C ATOM 465 OH TYR A 31 0.808 2.710 -8.864 1.00 0.00 O ATOM 0 H TYR A 31 0.855 4.492 -3.517 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.902 6.689 -2.767 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.786 6.588 -5.056 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.128 7.132 -4.888 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.201 4.248 -5.914 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.594 6.125 -6.058 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.517 2.727 -7.688 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.295 4.589 -7.816 1.00 0.00 H new ATOM 0 HH TYR A 31 1.730 2.907 -9.131 1.00 0.00 H new ATOM 475 N TYR A 32 -1.721 3.609 -3.094 1.00 0.00 N ATOM 476 CA TYR A 32 -2.781 2.662 -2.762 1.00 0.00 C ATOM 477 C TYR A 32 -3.116 2.620 -1.289 1.00 0.00 C ATOM 478 O TYR A 32 -4.218 2.942 -0.905 1.00 0.00 O ATOM 479 CB TYR A 32 -2.542 1.252 -3.305 1.00 0.00 C ATOM 480 CG TYR A 32 -2.862 1.108 -4.765 1.00 0.00 C ATOM 481 CD1 TYR A 32 -1.943 0.599 -5.654 1.00 0.00 C ATOM 482 CD2 TYR A 32 -4.103 1.490 -5.248 1.00 0.00 C ATOM 483 CE1 TYR A 32 -2.243 0.472 -6.988 1.00 0.00 C ATOM 484 CE2 TYR A 32 -4.416 1.368 -6.574 1.00 0.00 C ATOM 485 CZ TYR A 32 -3.480 0.859 -7.446 1.00 0.00 C ATOM 486 OH TYR A 32 -3.776 0.738 -8.784 1.00 0.00 O ATOM 0 H TYR A 32 -0.833 3.183 -3.357 1.00 0.00 H new ATOM 0 HA TYR A 32 -3.654 3.059 -3.280 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.499 0.981 -3.142 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -3.148 0.546 -2.737 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.970 0.295 -5.297 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.837 1.892 -4.565 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -1.511 0.070 -7.673 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.389 1.668 -6.934 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.690 1.053 -8.947 1.00 0.00 H new ATOM 496 N CYS A 33 -2.184 2.250 -0.464 1.00 0.00 N ATOM 497 CA CYS A 33 -2.475 2.138 0.952 1.00 0.00 C ATOM 498 C CYS A 33 -1.380 2.785 1.786 1.00 0.00 C ATOM 499 O CYS A 33 -0.591 2.100 2.469 1.00 0.00 O ATOM 500 CB CYS A 33 -2.682 0.684 1.338 1.00 0.00 C ATOM 501 SG CYS A 33 -3.998 -0.139 0.383 1.00 0.00 S ATOM 0 H CYS A 33 -1.226 2.021 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.401 2.675 1.157 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.747 0.142 1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.925 0.629 2.399 1.00 0.00 H new ATOM 506 N PRO A 34 -1.298 4.127 1.745 1.00 0.00 N ATOM 507 CA PRO A 34 -0.243 4.854 2.414 1.00 0.00 C ATOM 508 C PRO A 34 -0.454 4.931 3.913 1.00 0.00 C ATOM 509 O PRO A 34 0.504 5.067 4.692 1.00 0.00 O ATOM 510 CB PRO A 34 -0.324 6.241 1.793 1.00 0.00 C ATOM 511 CG PRO A 34 -1.757 6.398 1.430 1.00 0.00 C ATOM 512 CD PRO A 34 -2.232 5.039 1.033 1.00 0.00 C ATOM 0 HA PRO A 34 0.726 4.371 2.290 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.005 7.011 2.496 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.319 6.323 0.917 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.333 6.782 2.272 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.877 7.108 0.611 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.266 4.871 1.334 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.187 4.897 -0.047 1.00 0.00 H new ATOM 520 N VAL A 35 -1.682 4.801 4.323 1.00 0.00 N ATOM 521 CA VAL A 35 -2.005 4.917 5.705 1.00 0.00 C ATOM 522 C VAL A 35 -1.737 3.584 6.385 1.00 0.00 C ATOM 523 O VAL A 35 -1.219 3.528 7.502 1.00 0.00 O ATOM 524 CB VAL A 35 -3.453 5.394 5.900 1.00 0.00 C ATOM 525 CG1 VAL A 35 -3.763 5.641 7.373 1.00 0.00 C ATOM 526 CG2 VAL A 35 -3.683 6.650 5.073 1.00 0.00 C ATOM 0 H VAL A 35 -2.477 4.614 3.712 1.00 0.00 H new ATOM 0 HA VAL A 35 -1.374 5.675 6.169 1.00 0.00 H new ATOM 0 HB VAL A 35 -4.132 4.612 5.559 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -4.795 5.977 7.476 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -3.625 4.717 7.934 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -3.091 6.406 7.763 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -4.709 6.992 5.208 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.995 7.430 5.397 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -3.510 6.429 4.020 1.00 0.00 H new ATOM 536 N THR A 36 -2.020 2.515 5.663 1.00 0.00 N ATOM 537 CA THR A 36 -1.738 1.160 6.109 1.00 0.00 C ATOM 538 C THR A 36 -0.215 0.942 6.260 1.00 0.00 C ATOM 539 O THR A 36 0.239 0.247 7.162 1.00 0.00 O ATOM 540 CB THR A 36 -2.335 0.140 5.110 1.00 0.00 C ATOM 541 OG1 THR A 36 -3.735 0.417 4.953 1.00 0.00 O ATOM 542 CG2 THR A 36 -2.160 -1.305 5.592 1.00 0.00 C ATOM 0 H THR A 36 -2.456 2.562 4.742 1.00 0.00 H new ATOM 0 HA THR A 36 -2.201 1.010 7.084 1.00 0.00 H new ATOM 0 HB THR A 36 -1.806 0.241 4.162 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.860 1.073 4.236 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.593 -1.987 4.861 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.099 -1.524 5.708 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.664 -1.432 6.550 1.00 0.00 H new ATOM 550 N CYS A 37 0.563 1.568 5.393 1.00 0.00 N ATOM 551 CA CYS A 37 2.017 1.471 5.474 1.00 0.00 C ATOM 552 C CYS A 37 2.614 2.491 6.455 1.00 0.00 C ATOM 553 O CYS A 37 3.839 2.577 6.622 1.00 0.00 O ATOM 554 CB CYS A 37 2.643 1.605 4.098 1.00 0.00 C ATOM 555 SG CYS A 37 2.259 0.229 2.974 1.00 0.00 S ATOM 0 H CYS A 37 0.218 2.147 4.627 1.00 0.00 H new ATOM 0 HA CYS A 37 2.253 0.481 5.865 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.304 2.536 3.645 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.725 1.680 4.208 1.00 0.00 H new ATOM 560 N GLY A 38 1.747 3.257 7.099 1.00 0.00 N ATOM 561 CA GLY A 38 2.169 4.199 8.110 1.00 0.00 C ATOM 562 C GLY A 38 2.942 5.384 7.571 1.00 0.00 C ATOM 563 O GLY A 38 3.743 5.977 8.289 1.00 0.00 O ATOM 0 H GLY A 38 0.741 3.240 6.934 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.289 4.564 8.640 1.00 0.00 H new ATOM 0 HA3 GLY A 38 2.788 3.678 8.840 1.00 0.00 H new ATOM 567 N PHE A 39 2.708 5.748 6.314 1.00 0.00 N ATOM 568 CA PHE A 39 3.394 6.903 5.745 1.00 0.00 C ATOM 569 C PHE A 39 2.769 8.154 6.307 1.00 0.00 C ATOM 570 O PHE A 39 3.440 9.159 6.550 1.00 0.00 O ATOM 571 CB PHE A 39 3.298 6.950 4.213 1.00 0.00 C ATOM 572 CG PHE A 39 3.865 5.765 3.483 1.00 0.00 C ATOM 573 CD1 PHE A 39 5.125 5.276 3.773 1.00 0.00 C ATOM 574 CD2 PHE A 39 3.139 5.168 2.483 1.00 0.00 C ATOM 575 CE1 PHE A 39 5.644 4.201 3.074 1.00 0.00 C ATOM 576 CE2 PHE A 39 3.645 4.091 1.779 1.00 0.00 C ATOM 577 CZ PHE A 39 4.902 3.607 2.076 1.00 0.00 C ATOM 0 H PHE A 39 2.064 5.273 5.682 1.00 0.00 H new ATOM 0 HA PHE A 39 4.449 6.826 6.006 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.249 7.054 3.937 1.00 0.00 H new ATOM 0 HB3 PHE A 39 3.810 7.847 3.864 1.00 0.00 H new ATOM 0 HD1 PHE A 39 5.711 5.738 4.554 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.156 5.546 2.242 1.00 0.00 H new ATOM 0 HE1 PHE A 39 6.630 3.828 3.310 1.00 0.00 H new ATOM 0 HE2 PHE A 39 3.058 3.630 0.999 1.00 0.00 H new ATOM 0 HZ PHE A 39 5.303 2.766 1.529 1.00 0.00 H new ATOM 587 N CYS A 40 1.483 8.069 6.521 1.00 0.00 N ATOM 588 CA CYS A 40 0.694 9.149 7.042 1.00 0.00 C ATOM 589 C CYS A 40 -0.608 8.605 7.642 1.00 0.00 C ATOM 590 O CYS A 40 -1.626 8.488 6.967 1.00 0.00 O ATOM 591 CB CYS A 40 0.445 10.177 5.931 1.00 0.00 C ATOM 592 SG CYS A 40 -0.023 9.435 4.326 1.00 0.00 S ATOM 0 H CYS A 40 0.943 7.224 6.332 1.00 0.00 H new ATOM 0 HA CYS A 40 1.228 9.654 7.847 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.345 10.858 6.250 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.346 10.775 5.795 1.00 0.00 H new HETATM 596 N NH2 A 41 -0.548 8.214 8.888 1.00 0.00 N TER 599 NH2 A 41