USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 292 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 : X 1 ALA N :NH3+ 143:sc= 0.00904 (180deg=0) USER MOD Single : X 2 THR OG1 : rot 180:sc= 0.00423 USER MOD Single : X 7 SER OG : rot -110:sc= -0.038 USER MOD Single : X 13 SER OG : rot 180:sc= 0 USER MOD Single : X 14 SER OG : rot 180:sc= 0 USER MOD Single : X 19 HIS : no HD1:sc=-0.00305 X(o=-0.0031,f=0) USER MOD Single : X 23 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0723) USER MOD Single : X 25 TYR OH : rot 180:sc= 0 USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 32 ASN : amide:sc= -1.13 K(o=-1.1,f=-0.00042) USER MOD Single : X 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 36 HIS : no HD1:sc= -2.48! K(o=-2.5!,f=-1.6) USER MOD Single : X 40 LYS NZ :NH3+ 176:sc= 1.15 (180deg=1.11) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 -3.472 9.405 -7.712 1.00 0.00 N ATOM 2 CA ALA X 1 -2.154 8.757 -7.881 1.00 0.00 C ATOM 3 C ALA X 1 -1.718 8.072 -6.593 1.00 0.00 C ATOM 4 O ALA X 1 -1.913 8.604 -5.499 1.00 0.00 O ATOM 5 CB ALA X 1 -1.112 9.781 -8.309 1.00 0.00 C ATOM 0 H1 ALA X 1 -3.489 10.300 -8.241 1.00 0.00 H new ATOM 0 H2 ALA X 1 -4.217 8.775 -8.073 1.00 0.00 H new ATOM 0 H3 ALA X 1 -3.638 9.596 -6.703 1.00 0.00 H new ATOM 0 HA ALA X 1 -2.245 7.999 -8.659 1.00 0.00 H new ATOM 0 HB1 ALA X 1 -0.147 9.289 -8.429 1.00 0.00 H new ATOM 0 HB2 ALA X 1 -1.411 10.230 -9.256 1.00 0.00 H new ATOM 0 HB3 ALA X 1 -1.031 10.558 -7.548 1.00 0.00 H new ATOM 13 N THR X 2 -1.123 6.894 -6.730 1.00 0.00 N ATOM 14 CA THR X 2 -0.646 6.137 -5.582 1.00 0.00 C ATOM 15 C THR X 2 0.578 6.819 -4.980 1.00 0.00 C ATOM 16 O THR X 2 0.844 6.721 -3.782 1.00 0.00 O ATOM 17 CB THR X 2 -0.289 4.693 -5.980 1.00 0.00 C ATOM 18 OG1 THR X 2 -1.221 4.218 -6.962 1.00 0.00 O ATOM 19 CG2 THR X 2 -0.319 3.773 -4.768 1.00 0.00 C ATOM 0 H THR X 2 -0.959 6.441 -7.629 1.00 0.00 H new ATOM 0 HA THR X 2 -1.447 6.104 -4.843 1.00 0.00 H new ATOM 0 HB THR X 2 0.719 4.691 -6.394 1.00 0.00 H new ATOM 0 HG1 THR X 2 -0.990 3.300 -7.215 1.00 0.00 H new ATOM 0 HG21 THR X 2 -0.064 2.759 -5.075 1.00 0.00 H new ATOM 0 HG22 THR X 2 0.403 4.121 -4.029 1.00 0.00 H new ATOM 0 HG23 THR X 2 -1.318 3.779 -4.331 1.00 0.00 H new ATOM 27 N CYS X 3 1.310 7.527 -5.829 1.00 0.00 N ATOM 28 CA CYS X 3 2.497 8.250 -5.408 1.00 0.00 C ATOM 29 C CYS X 3 2.776 9.407 -6.349 1.00 0.00 C ATOM 30 O CYS X 3 2.754 9.256 -7.573 1.00 0.00 O ATOM 31 CB CYS X 3 3.701 7.318 -5.331 1.00 0.00 C ATOM 32 SG CYS X 3 5.259 8.149 -4.871 1.00 0.00 S ATOM 0 H CYS X 3 1.098 7.615 -6.823 1.00 0.00 H new ATOM 0 HA CYS X 3 2.316 8.652 -4.411 1.00 0.00 H new ATOM 0 HB2 CYS X 3 3.493 6.532 -4.605 1.00 0.00 H new ATOM 0 HB3 CYS X 3 3.833 6.832 -6.298 1.00 0.00 H new ATOM 37 N ASP X 4 3.031 10.559 -5.753 1.00 0.00 N ATOM 38 CA ASP X 4 3.315 11.777 -6.483 1.00 0.00 C ATOM 39 C ASP X 4 3.978 12.771 -5.547 1.00 0.00 C ATOM 40 O ASP X 4 3.500 13.009 -4.437 1.00 0.00 O ATOM 41 CB ASP X 4 2.026 12.376 -7.044 1.00 0.00 C ATOM 42 CG ASP X 4 2.250 13.623 -7.880 1.00 0.00 C ATOM 43 OD1 ASP X 4 3.411 13.925 -8.232 1.00 0.00 O ATOM 44 OD2 ASP X 4 1.251 14.298 -8.208 1.00 0.00 O ATOM 0 H ASP X 4 3.046 10.674 -4.740 1.00 0.00 H new ATOM 0 HA ASP X 4 3.981 11.550 -7.315 1.00 0.00 H new ATOM 0 HB2 ASP X 4 1.522 11.626 -7.653 1.00 0.00 H new ATOM 0 HB3 ASP X 4 1.358 12.618 -6.218 1.00 0.00 H new ATOM 49 N LEU X 5 5.076 13.338 -6.001 1.00 0.00 N ATOM 50 CA LEU X 5 5.823 14.316 -5.216 1.00 0.00 C ATOM 51 C LEU X 5 5.026 15.604 -5.082 1.00 0.00 C ATOM 52 O LEU X 5 5.123 16.307 -4.074 1.00 0.00 O ATOM 53 CB LEU X 5 7.196 14.607 -5.833 1.00 0.00 C ATOM 54 CG LEU X 5 8.226 13.479 -5.720 1.00 0.00 C ATOM 55 CD1 LEU X 5 8.257 12.916 -4.307 1.00 0.00 C ATOM 56 CD2 LEU X 5 7.944 12.382 -6.731 1.00 0.00 C ATOM 0 H LEU X 5 5.479 13.140 -6.917 1.00 0.00 H new ATOM 0 HA LEU X 5 5.986 13.890 -4.226 1.00 0.00 H new ATOM 0 HB2 LEU X 5 7.057 14.844 -6.888 1.00 0.00 H new ATOM 0 HB3 LEU X 5 7.606 15.498 -5.358 1.00 0.00 H new ATOM 0 HG LEU X 5 9.208 13.897 -5.942 1.00 0.00 H new ATOM 0 HD11 LEU X 5 8.995 12.116 -4.250 1.00 0.00 H new ATOM 0 HD12 LEU X 5 8.524 13.707 -3.606 1.00 0.00 H new ATOM 0 HD13 LEU X 5 7.274 12.521 -4.051 1.00 0.00 H new ATOM 0 HD21 LEU X 5 8.690 11.593 -6.630 1.00 0.00 H new ATOM 0 HD22 LEU X 5 6.952 11.968 -6.552 1.00 0.00 H new ATOM 0 HD23 LEU X 5 7.988 12.796 -7.739 1.00 0.00 H new ATOM 68 N ALA X 6 4.222 15.898 -6.098 1.00 0.00 N ATOM 69 CA ALA X 6 3.380 17.087 -6.098 1.00 0.00 C ATOM 70 C ALA X 6 2.138 16.841 -5.250 1.00 0.00 C ATOM 71 O ALA X 6 1.005 16.987 -5.716 1.00 0.00 O ATOM 72 CB ALA X 6 2.998 17.468 -7.522 1.00 0.00 C ATOM 0 H ALA X 6 4.136 15.324 -6.937 1.00 0.00 H new ATOM 0 HA ALA X 6 3.937 17.918 -5.665 1.00 0.00 H new ATOM 0 HB1 ALA X 6 2.369 18.358 -7.504 1.00 0.00 H new ATOM 0 HB2 ALA X 6 3.900 17.673 -8.098 1.00 0.00 H new ATOM 0 HB3 ALA X 6 2.451 16.646 -7.984 1.00 0.00 H new ATOM 78 N SER X 7 2.362 16.438 -4.008 1.00 0.00 N ATOM 79 CA SER X 7 1.285 16.137 -3.083 1.00 0.00 C ATOM 80 C SER X 7 1.739 16.357 -1.644 1.00 0.00 C ATOM 81 O SER X 7 1.409 15.580 -0.746 1.00 0.00 O ATOM 82 CB SER X 7 0.826 14.690 -3.279 1.00 0.00 C ATOM 83 OG SER X 7 0.313 14.498 -4.590 1.00 0.00 O ATOM 0 H SER X 7 3.295 16.311 -3.616 1.00 0.00 H new ATOM 0 HA SER X 7 0.449 16.807 -3.284 1.00 0.00 H new ATOM 0 HB2 SER X 7 1.662 14.012 -3.108 1.00 0.00 H new ATOM 0 HB3 SER X 7 0.060 14.444 -2.544 1.00 0.00 H new ATOM 0 HG SER X 7 -0.657 14.363 -4.545 1.00 0.00 H new ATOM 89 N GLY X 8 2.499 17.423 -1.432 1.00 0.00 N ATOM 90 CA GLY X 8 2.987 17.730 -0.107 1.00 0.00 C ATOM 91 C GLY X 8 3.966 16.693 0.400 1.00 0.00 C ATOM 92 O GLY X 8 4.932 16.353 -0.285 1.00 0.00 O ATOM 0 H GLY X 8 2.785 18.080 -2.157 1.00 0.00 H new ATOM 0 HA2 GLY X 8 3.470 18.707 -0.118 1.00 0.00 H new ATOM 0 HA3 GLY X 8 2.144 17.798 0.581 1.00 0.00 H new ATOM 96 N PHE X 9 3.721 16.193 1.604 1.00 0.00 N ATOM 97 CA PHE X 9 4.590 15.191 2.209 1.00 0.00 C ATOM 98 C PHE X 9 4.336 13.809 1.628 1.00 0.00 C ATOM 99 O PHE X 9 5.145 12.893 1.783 1.00 0.00 O ATOM 100 CB PHE X 9 4.419 15.180 3.736 1.00 0.00 C ATOM 101 CG PHE X 9 3.011 14.920 4.210 1.00 0.00 C ATOM 102 CD1 PHE X 9 2.456 13.650 4.141 1.00 0.00 C ATOM 103 CD2 PHE X 9 2.245 15.950 4.729 1.00 0.00 C ATOM 104 CE1 PHE X 9 1.167 13.415 4.577 1.00 0.00 C ATOM 105 CE2 PHE X 9 0.955 15.721 5.168 1.00 0.00 C ATOM 106 CZ PHE X 9 0.415 14.452 5.091 1.00 0.00 C ATOM 0 H PHE X 9 2.926 16.465 2.182 1.00 0.00 H new ATOM 0 HA PHE X 9 5.620 15.461 1.977 1.00 0.00 H new ATOM 0 HB2 PHE X 9 5.076 14.418 4.156 1.00 0.00 H new ATOM 0 HB3 PHE X 9 4.750 16.140 4.132 1.00 0.00 H new ATOM 0 HD1 PHE X 9 3.040 12.834 3.741 1.00 0.00 H new ATOM 0 HD2 PHE X 9 2.661 16.945 4.791 1.00 0.00 H new ATOM 0 HE1 PHE X 9 0.748 12.421 4.516 1.00 0.00 H new ATOM 0 HE2 PHE X 9 0.369 16.534 5.571 1.00 0.00 H new ATOM 0 HZ PHE X 9 -0.594 14.272 5.432 1.00 0.00 H new ATOM 116 N GLY X 10 3.209 13.671 0.969 1.00 0.00 N ATOM 117 CA GLY X 10 2.843 12.405 0.371 1.00 0.00 C ATOM 118 C GLY X 10 1.402 12.384 -0.088 1.00 0.00 C ATOM 119 O GLY X 10 0.508 12.819 0.637 1.00 0.00 O ATOM 0 H GLY X 10 2.529 14.419 0.833 1.00 0.00 H new ATOM 0 HA2 GLY X 10 3.496 12.204 -0.479 1.00 0.00 H new ATOM 0 HA3 GLY X 10 3.004 11.604 1.093 1.00 0.00 H new ATOM 123 N VAL X 11 1.184 11.883 -1.297 1.00 0.00 N ATOM 124 CA VAL X 11 -0.153 11.800 -1.877 1.00 0.00 C ATOM 125 C VAL X 11 -1.011 10.798 -1.121 1.00 0.00 C ATOM 126 O VAL X 11 -2.203 11.008 -0.894 1.00 0.00 O ATOM 127 CB VAL X 11 -0.081 11.393 -3.365 1.00 0.00 C ATOM 128 CG1 VAL X 11 0.488 9.991 -3.534 1.00 0.00 C ATOM 129 CG2 VAL X 11 -1.446 11.506 -4.028 1.00 0.00 C ATOM 0 H VAL X 11 1.923 11.524 -1.901 1.00 0.00 H new ATOM 0 HA VAL X 11 -0.607 12.788 -1.798 1.00 0.00 H new ATOM 0 HB VAL X 11 0.597 12.087 -3.861 1.00 0.00 H new ATOM 0 HG11 VAL X 11 0.524 9.738 -4.594 1.00 0.00 H new ATOM 0 HG12 VAL X 11 1.495 9.954 -3.118 1.00 0.00 H new ATOM 0 HG13 VAL X 11 -0.147 9.275 -3.012 1.00 0.00 H new ATOM 0 HG21 VAL X 11 -1.367 11.214 -5.075 1.00 0.00 H new ATOM 0 HG22 VAL X 11 -2.153 10.850 -3.520 1.00 0.00 H new ATOM 0 HG23 VAL X 11 -1.797 12.536 -3.964 1.00 0.00 H new ATOM 139 N GLY X 12 -0.383 9.706 -0.758 1.00 0.00 N ATOM 140 CA GLY X 12 -1.059 8.651 -0.052 1.00 0.00 C ATOM 141 C GLY X 12 -0.124 7.514 0.270 1.00 0.00 C ATOM 142 O GLY X 12 -0.388 6.362 -0.077 1.00 0.00 O ATOM 0 H GLY X 12 0.604 9.526 -0.943 1.00 0.00 H new ATOM 0 HA2 GLY X 12 -1.486 9.045 0.870 1.00 0.00 H new ATOM 0 HA3 GLY X 12 -1.888 8.282 -0.655 1.00 0.00 H new ATOM 146 N SER X 13 0.972 7.833 0.946 1.00 0.00 N ATOM 147 CA SER X 13 1.946 6.828 1.331 1.00 0.00 C ATOM 148 C SER X 13 1.293 5.839 2.286 1.00 0.00 C ATOM 149 O SER X 13 1.640 4.657 2.313 1.00 0.00 O ATOM 150 CB SER X 13 3.166 7.485 1.973 1.00 0.00 C ATOM 151 OG SER X 13 3.659 8.535 1.155 1.00 0.00 O ATOM 0 H SER X 13 1.206 8.782 1.238 1.00 0.00 H new ATOM 0 HA SER X 13 2.287 6.293 0.445 1.00 0.00 H new ATOM 0 HB2 SER X 13 2.900 7.877 2.955 1.00 0.00 H new ATOM 0 HB3 SER X 13 3.947 6.741 2.128 1.00 0.00 H new ATOM 0 HG SER X 13 4.439 8.945 1.584 1.00 0.00 H new ATOM 157 N SER X 14 0.308 6.329 3.035 1.00 0.00 N ATOM 158 CA SER X 14 -0.439 5.493 3.958 1.00 0.00 C ATOM 159 C SER X 14 -1.166 4.412 3.164 1.00 0.00 C ATOM 160 O SER X 14 -1.118 3.230 3.512 1.00 0.00 O ATOM 161 CB SER X 14 -1.437 6.337 4.743 1.00 0.00 C ATOM 162 OG SER X 14 -0.813 7.491 5.284 1.00 0.00 O ATOM 0 H SER X 14 0.011 7.305 3.017 1.00 0.00 H new ATOM 0 HA SER X 14 0.244 5.027 4.668 1.00 0.00 H new ATOM 0 HB2 SER X 14 -2.258 6.635 4.091 1.00 0.00 H new ATOM 0 HB3 SER X 14 -1.869 5.742 5.548 1.00 0.00 H new ATOM 0 HG SER X 14 -1.473 8.017 5.781 1.00 0.00 H new ATOM 168 N LEU X 15 -1.800 4.830 2.066 1.00 0.00 N ATOM 169 CA LEU X 15 -2.497 3.907 1.186 1.00 0.00 C ATOM 170 C LEU X 15 -1.497 2.937 0.594 1.00 0.00 C ATOM 171 O LEU X 15 -1.717 1.733 0.591 1.00 0.00 O ATOM 172 CB LEU X 15 -3.205 4.654 0.052 1.00 0.00 C ATOM 173 CG LEU X 15 -3.652 3.767 -1.113 1.00 0.00 C ATOM 174 CD1 LEU X 15 -4.802 2.867 -0.696 1.00 0.00 C ATOM 175 CD2 LEU X 15 -4.038 4.606 -2.319 1.00 0.00 C ATOM 0 H LEU X 15 -1.841 5.805 1.770 1.00 0.00 H new ATOM 0 HA LEU X 15 -3.248 3.373 1.769 1.00 0.00 H new ATOM 0 HB2 LEU X 15 -4.078 5.163 0.460 1.00 0.00 H new ATOM 0 HB3 LEU X 15 -2.536 5.425 -0.331 1.00 0.00 H new ATOM 0 HG LEU X 15 -2.810 3.136 -1.396 1.00 0.00 H new ATOM 0 HD11 LEU X 15 -5.103 2.246 -1.540 1.00 0.00 H new ATOM 0 HD12 LEU X 15 -4.484 2.229 0.129 1.00 0.00 H new ATOM 0 HD13 LEU X 15 -5.646 3.479 -0.377 1.00 0.00 H new ATOM 0 HD21 LEU X 15 -4.352 3.951 -3.132 1.00 0.00 H new ATOM 0 HD22 LEU X 15 -4.859 5.271 -2.052 1.00 0.00 H new ATOM 0 HD23 LEU X 15 -3.181 5.198 -2.640 1.00 0.00 H new ATOM 187 N CYS X 16 -0.392 3.490 0.110 1.00 0.00 N ATOM 188 CA CYS X 16 0.687 2.711 -0.485 1.00 0.00 C ATOM 189 C CYS X 16 1.064 1.541 0.423 1.00 0.00 C ATOM 190 O CYS X 16 1.206 0.406 -0.034 1.00 0.00 O ATOM 191 CB CYS X 16 1.896 3.625 -0.729 1.00 0.00 C ATOM 192 SG CYS X 16 3.373 2.791 -1.395 1.00 0.00 S ATOM 0 H CYS X 16 -0.218 4.495 0.119 1.00 0.00 H new ATOM 0 HA CYS X 16 0.355 2.299 -1.438 1.00 0.00 H new ATOM 0 HB2 CYS X 16 1.601 4.415 -1.420 1.00 0.00 H new ATOM 0 HB3 CYS X 16 2.163 4.107 0.211 1.00 0.00 H new ATOM 197 N ALA X 17 1.193 1.818 1.717 1.00 0.00 N ATOM 198 CA ALA X 17 1.527 0.788 2.686 1.00 0.00 C ATOM 199 C ALA X 17 0.352 -0.161 2.921 1.00 0.00 C ATOM 200 O ALA X 17 0.469 -1.361 2.694 1.00 0.00 O ATOM 201 CB ALA X 17 1.957 1.425 3.999 1.00 0.00 C ATOM 0 H ALA X 17 1.071 2.749 2.116 1.00 0.00 H new ATOM 0 HA ALA X 17 2.353 0.203 2.282 1.00 0.00 H new ATOM 0 HB1 ALA X 17 2.205 0.644 4.718 1.00 0.00 H new ATOM 0 HB2 ALA X 17 2.831 2.053 3.829 1.00 0.00 H new ATOM 0 HB3 ALA X 17 1.143 2.034 4.391 1.00 0.00 H new ATOM 207 N ALA X 18 -0.771 0.393 3.379 1.00 0.00 N ATOM 208 CA ALA X 18 -1.983 -0.383 3.669 1.00 0.00 C ATOM 209 C ALA X 18 -2.365 -1.314 2.528 1.00 0.00 C ATOM 210 O ALA X 18 -2.597 -2.509 2.725 1.00 0.00 O ATOM 211 CB ALA X 18 -3.135 0.566 3.938 1.00 0.00 C ATOM 0 H ALA X 18 -0.869 1.392 3.560 1.00 0.00 H new ATOM 0 HA ALA X 18 -1.773 -0.999 4.543 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -4.036 -0.008 4.154 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -2.894 1.198 4.793 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -3.304 1.191 3.061 1.00 0.00 H new ATOM 217 N HIS X 19 -2.431 -0.744 1.343 1.00 0.00 N ATOM 218 CA HIS X 19 -2.783 -1.464 0.133 1.00 0.00 C ATOM 219 C HIS X 19 -1.786 -2.593 -0.141 1.00 0.00 C ATOM 220 O HIS X 19 -2.170 -3.685 -0.556 1.00 0.00 O ATOM 221 CB HIS X 19 -2.834 -0.449 -1.018 1.00 0.00 C ATOM 222 CG HIS X 19 -2.644 -1.004 -2.388 1.00 0.00 C ATOM 223 ND1 HIS X 19 -3.662 -1.508 -3.160 1.00 0.00 N ATOM 224 CD2 HIS X 19 -1.526 -1.100 -3.128 1.00 0.00 C ATOM 225 CE1 HIS X 19 -3.176 -1.889 -4.324 1.00 0.00 C ATOM 226 NE2 HIS X 19 -1.878 -1.653 -4.330 1.00 0.00 N ATOM 0 H HIS X 19 -2.239 0.246 1.189 1.00 0.00 H new ATOM 0 HA HIS X 19 -3.758 -1.939 0.240 1.00 0.00 H new ATOM 0 HB2 HIS X 19 -3.797 0.060 -0.984 1.00 0.00 H new ATOM 0 HB3 HIS X 19 -2.068 0.306 -0.844 1.00 0.00 H new ATOM 0 HD2 HIS X 19 -0.533 -0.797 -2.830 1.00 0.00 H new ATOM 0 HE1 HIS X 19 -3.744 -2.321 -5.135 1.00 0.00 H new ATOM 0 HE2 HIS X 19 -1.242 -1.850 -5.103 1.00 0.00 H new ATOM 235 N CYS X 20 -0.509 -2.330 0.099 1.00 0.00 N ATOM 236 CA CYS X 20 0.523 -3.330 -0.126 1.00 0.00 C ATOM 237 C CYS X 20 0.536 -4.393 0.970 1.00 0.00 C ATOM 238 O CYS X 20 0.945 -5.532 0.727 1.00 0.00 O ATOM 239 CB CYS X 20 1.886 -2.675 -0.306 1.00 0.00 C ATOM 240 SG CYS X 20 2.546 -2.937 -1.983 1.00 0.00 S ATOM 0 H CYS X 20 -0.165 -1.436 0.448 1.00 0.00 H new ATOM 0 HA CYS X 20 0.284 -3.849 -1.054 1.00 0.00 H new ATOM 0 HB2 CYS X 20 1.804 -1.606 -0.111 1.00 0.00 H new ATOM 0 HB3 CYS X 20 2.584 -3.080 0.427 1.00 0.00 H new ATOM 245 N LEU X 21 0.058 -4.040 2.163 1.00 0.00 N ATOM 246 CA LEU X 21 -0.014 -4.987 3.264 1.00 0.00 C ATOM 247 C LEU X 21 -0.870 -6.180 2.863 1.00 0.00 C ATOM 248 O LEU X 21 -0.595 -7.316 3.252 1.00 0.00 O ATOM 249 CB LEU X 21 -0.595 -4.330 4.520 1.00 0.00 C ATOM 250 CG LEU X 21 0.422 -3.967 5.601 1.00 0.00 C ATOM 251 CD1 LEU X 21 1.226 -2.739 5.218 1.00 0.00 C ATOM 252 CD2 LEU X 21 -0.270 -3.762 6.937 1.00 0.00 C ATOM 0 H LEU X 21 -0.284 -3.105 2.387 1.00 0.00 H new ATOM 0 HA LEU X 21 0.998 -5.323 3.492 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -1.124 -3.424 4.224 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -1.335 -5.004 4.953 1.00 0.00 H new ATOM 0 HG LEU X 21 1.119 -4.800 5.695 1.00 0.00 H new ATOM 0 HD11 LEU X 21 1.939 -2.510 6.010 1.00 0.00 H new ATOM 0 HD12 LEU X 21 1.764 -2.931 4.289 1.00 0.00 H new ATOM 0 HD13 LEU X 21 0.553 -1.892 5.079 1.00 0.00 H new ATOM 0 HD21 LEU X 21 0.470 -3.504 7.694 1.00 0.00 H new ATOM 0 HD22 LEU X 21 -0.997 -2.954 6.850 1.00 0.00 H new ATOM 0 HD23 LEU X 21 -0.781 -4.680 7.227 1.00 0.00 H new ATOM 264 N VAL X 22 -1.895 -5.898 2.067 1.00 0.00 N ATOM 265 CA VAL X 22 -2.806 -6.920 1.571 1.00 0.00 C ATOM 266 C VAL X 22 -2.056 -7.936 0.718 1.00 0.00 C ATOM 267 O VAL X 22 -2.238 -9.145 0.861 1.00 0.00 O ATOM 268 CB VAL X 22 -3.930 -6.292 0.724 1.00 0.00 C ATOM 269 CG1 VAL X 22 -4.894 -7.357 0.237 1.00 0.00 C ATOM 270 CG2 VAL X 22 -4.659 -5.216 1.511 1.00 0.00 C ATOM 0 H VAL X 22 -2.117 -4.955 1.748 1.00 0.00 H new ATOM 0 HA VAL X 22 -3.243 -7.418 2.436 1.00 0.00 H new ATOM 0 HB VAL X 22 -3.478 -5.822 -0.150 1.00 0.00 H new ATOM 0 HG11 VAL X 22 -5.679 -6.892 -0.359 1.00 0.00 H new ATOM 0 HG12 VAL X 22 -4.357 -8.082 -0.374 1.00 0.00 H new ATOM 0 HG13 VAL X 22 -5.340 -7.863 1.093 1.00 0.00 H new ATOM 0 HG21 VAL X 22 -5.448 -4.786 0.894 1.00 0.00 H new ATOM 0 HG22 VAL X 22 -5.097 -5.655 2.407 1.00 0.00 H new ATOM 0 HG23 VAL X 22 -3.955 -4.434 1.797 1.00 0.00 H new ATOM 280 N LYS X 23 -1.206 -7.430 -0.163 1.00 0.00 N ATOM 281 CA LYS X 23 -0.409 -8.279 -1.042 1.00 0.00 C ATOM 282 C LYS X 23 0.578 -9.107 -0.234 1.00 0.00 C ATOM 283 O LYS X 23 0.636 -10.332 -0.355 1.00 0.00 O ATOM 284 CB LYS X 23 0.352 -7.432 -2.063 1.00 0.00 C ATOM 285 CG LYS X 23 -0.481 -7.008 -3.258 1.00 0.00 C ATOM 286 CD LYS X 23 0.300 -6.077 -4.171 1.00 0.00 C ATOM 287 CE LYS X 23 -0.352 -5.955 -5.538 1.00 0.00 C ATOM 288 NZ LYS X 23 -1.764 -5.500 -5.450 1.00 0.00 N ATOM 0 H LYS X 23 -1.049 -6.430 -0.290 1.00 0.00 H new ATOM 0 HA LYS X 23 -1.089 -8.948 -1.570 1.00 0.00 H new ATOM 0 HB2 LYS X 23 0.736 -6.541 -1.566 1.00 0.00 H new ATOM 0 HB3 LYS X 23 1.215 -7.996 -2.417 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -0.795 -7.890 -3.816 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -1.387 -6.509 -2.914 1.00 0.00 H new ATOM 0 HD2 LYS X 23 0.370 -5.091 -3.712 1.00 0.00 H new ATOM 0 HD3 LYS X 23 1.318 -6.449 -4.285 1.00 0.00 H new ATOM 0 HE2 LYS X 23 0.216 -5.253 -6.148 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -0.314 -6.920 -6.044 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 -2.135 -5.334 -6.407 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 -2.335 -6.230 -4.979 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 -1.811 -4.617 -4.902 1.00 0.00 H new ATOM 302 N GLY X 24 1.347 -8.430 0.598 1.00 0.00 N ATOM 303 CA GLY X 24 2.318 -9.113 1.421 1.00 0.00 C ATOM 304 C GLY X 24 3.490 -8.229 1.782 1.00 0.00 C ATOM 305 O GLY X 24 4.624 -8.694 1.859 1.00 0.00 O ATOM 0 H GLY X 24 1.317 -7.418 0.719 1.00 0.00 H new ATOM 0 HA2 GLY X 24 1.835 -9.463 2.334 1.00 0.00 H new ATOM 0 HA3 GLY X 24 2.681 -9.996 0.894 1.00 0.00 H new ATOM 309 N TYR X 25 3.218 -6.955 2.006 1.00 0.00 N ATOM 310 CA TYR X 25 4.258 -6.009 2.368 1.00 0.00 C ATOM 311 C TYR X 25 3.995 -5.467 3.763 1.00 0.00 C ATOM 312 O TYR X 25 2.855 -5.463 4.222 1.00 0.00 O ATOM 313 CB TYR X 25 4.338 -4.867 1.351 1.00 0.00 C ATOM 314 CG TYR X 25 4.733 -5.311 -0.043 1.00 0.00 C ATOM 315 CD1 TYR X 25 3.789 -5.813 -0.930 1.00 0.00 C ATOM 316 CD2 TYR X 25 6.048 -5.200 -0.480 1.00 0.00 C ATOM 317 CE1 TYR X 25 4.143 -6.195 -2.210 1.00 0.00 C ATOM 318 CE2 TYR X 25 6.407 -5.576 -1.760 1.00 0.00 C ATOM 319 CZ TYR X 25 5.452 -6.072 -2.621 1.00 0.00 C ATOM 320 OH TYR X 25 5.807 -6.442 -3.899 1.00 0.00 O ATOM 0 H TYR X 25 2.283 -6.552 1.943 1.00 0.00 H new ATOM 0 HA TYR X 25 5.218 -6.526 2.363 1.00 0.00 H new ATOM 0 HB2 TYR X 25 3.370 -4.369 1.302 1.00 0.00 H new ATOM 0 HB3 TYR X 25 5.058 -4.129 1.704 1.00 0.00 H new ATOM 0 HD1 TYR X 25 2.761 -5.906 -0.614 1.00 0.00 H new ATOM 0 HD2 TYR X 25 6.801 -4.814 0.191 1.00 0.00 H new ATOM 0 HE1 TYR X 25 3.397 -6.588 -2.885 1.00 0.00 H new ATOM 0 HE2 TYR X 25 7.433 -5.482 -2.085 1.00 0.00 H new ATOM 0 HH TYR X 25 6.767 -6.291 -4.029 1.00 0.00 H new ATOM 330 N ARG X 26 5.043 -5.040 4.451 1.00 0.00 N ATOM 331 CA ARG X 26 4.902 -4.521 5.804 1.00 0.00 C ATOM 332 C ARG X 26 4.903 -2.997 5.823 1.00 0.00 C ATOM 333 O ARG X 26 4.773 -2.382 6.882 1.00 0.00 O ATOM 334 CB ARG X 26 6.012 -5.060 6.702 1.00 0.00 C ATOM 335 CG ARG X 26 5.918 -6.555 6.974 1.00 0.00 C ATOM 336 CD ARG X 26 4.626 -6.925 7.698 1.00 0.00 C ATOM 337 NE ARG X 26 3.462 -6.874 6.812 1.00 0.00 N ATOM 338 CZ ARG X 26 2.202 -7.050 7.211 1.00 0.00 C ATOM 339 NH1 ARG X 26 1.922 -7.261 8.490 1.00 0.00 N ATOM 340 NH2 ARG X 26 1.221 -7.002 6.319 1.00 0.00 N ATOM 0 H ARG X 26 5.999 -5.042 4.096 1.00 0.00 H new ATOM 0 HA ARG X 26 3.939 -4.860 6.187 1.00 0.00 H new ATOM 0 HB2 ARG X 26 6.976 -4.845 6.240 1.00 0.00 H new ATOM 0 HB3 ARG X 26 5.988 -4.526 7.652 1.00 0.00 H new ATOM 0 HG2 ARG X 26 5.974 -7.099 6.031 1.00 0.00 H new ATOM 0 HG3 ARG X 26 6.772 -6.869 7.574 1.00 0.00 H new ATOM 0 HD2 ARG X 26 4.719 -7.928 8.115 1.00 0.00 H new ATOM 0 HD3 ARG X 26 4.473 -6.244 8.536 1.00 0.00 H new ATOM 0 HE ARG X 26 3.626 -6.691 5.822 1.00 0.00 H new ATOM 0 HH11 ARG X 26 2.674 -7.290 9.179 1.00 0.00 H new ATOM 0 HH12 ARG X 26 0.955 -7.394 8.785 1.00 0.00 H new ATOM 0 HH21 ARG X 26 1.433 -6.831 5.336 1.00 0.00 H new ATOM 0 HH22 ARG X 26 0.254 -7.136 6.616 1.00 0.00 H new ATOM 354 N GLY X 27 5.043 -2.388 4.657 1.00 0.00 N ATOM 355 CA GLY X 27 5.052 -0.943 4.584 1.00 0.00 C ATOM 356 C GLY X 27 5.041 -0.438 3.161 1.00 0.00 C ATOM 357 O GLY X 27 4.932 -1.226 2.220 1.00 0.00 O ATOM 0 H GLY X 27 5.150 -2.866 3.762 1.00 0.00 H new ATOM 0 HA2 GLY X 27 4.184 -0.550 5.113 1.00 0.00 H new ATOM 0 HA3 GLY X 27 5.936 -0.562 5.095 1.00 0.00 H new ATOM 361 N GLY X 28 5.154 0.872 3.007 1.00 0.00 N ATOM 362 CA GLY X 28 5.154 1.485 1.694 1.00 0.00 C ATOM 363 C GLY X 28 5.399 2.976 1.793 1.00 0.00 C ATOM 364 O GLY X 28 4.970 3.609 2.758 1.00 0.00 O ATOM 0 H GLY X 28 5.247 1.531 3.780 1.00 0.00 H new ATOM 0 HA2 GLY X 28 5.924 1.026 1.074 1.00 0.00 H new ATOM 0 HA3 GLY X 28 4.199 1.301 1.203 1.00 0.00 H new ATOM 368 N TYR X 29 6.110 3.539 0.826 1.00 0.00 N ATOM 369 CA TYR X 29 6.424 4.963 0.849 1.00 0.00 C ATOM 370 C TYR X 29 6.421 5.562 -0.555 1.00 0.00 C ATOM 371 O TYR X 29 6.741 4.884 -1.536 1.00 0.00 O ATOM 372 CB TYR X 29 7.782 5.190 1.525 1.00 0.00 C ATOM 373 CG TYR X 29 8.965 4.614 0.768 1.00 0.00 C ATOM 374 CD1 TYR X 29 9.356 3.291 0.945 1.00 0.00 C ATOM 375 CD2 TYR X 29 9.704 5.402 -0.106 1.00 0.00 C ATOM 376 CE1 TYR X 29 10.445 2.772 0.270 1.00 0.00 C ATOM 377 CE2 TYR X 29 10.792 4.889 -0.786 1.00 0.00 C ATOM 378 CZ TYR X 29 11.159 3.575 -0.595 1.00 0.00 C ATOM 379 OH TYR X 29 12.245 3.060 -1.270 1.00 0.00 O ATOM 0 H TYR X 29 6.479 3.036 0.019 1.00 0.00 H new ATOM 0 HA TYR X 29 5.648 5.469 1.424 1.00 0.00 H new ATOM 0 HB2 TYR X 29 7.935 6.262 1.653 1.00 0.00 H new ATOM 0 HB3 TYR X 29 7.756 4.750 2.522 1.00 0.00 H new ATOM 0 HD1 TYR X 29 8.800 2.659 1.621 1.00 0.00 H new ATOM 0 HD2 TYR X 29 9.423 6.434 -0.256 1.00 0.00 H new ATOM 0 HE1 TYR X 29 10.735 1.743 0.419 1.00 0.00 H new ATOM 0 HE2 TYR X 29 11.352 5.515 -1.464 1.00 0.00 H new ATOM 0 HH TYR X 29 12.636 3.755 -1.839 1.00 0.00 H new ATOM 389 N CYS X 30 6.062 6.835 -0.641 1.00 0.00 N ATOM 390 CA CYS X 30 6.019 7.538 -1.912 1.00 0.00 C ATOM 391 C CYS X 30 7.379 8.164 -2.224 1.00 0.00 C ATOM 392 O CYS X 30 7.924 8.913 -1.416 1.00 0.00 O ATOM 393 CB CYS X 30 4.932 8.623 -1.886 1.00 0.00 C ATOM 394 SG CYS X 30 4.716 9.507 -3.463 1.00 0.00 S ATOM 0 H CYS X 30 5.795 7.404 0.162 1.00 0.00 H new ATOM 0 HA CYS X 30 5.779 6.819 -2.695 1.00 0.00 H new ATOM 0 HB2 CYS X 30 3.983 8.164 -1.608 1.00 0.00 H new ATOM 0 HB3 CYS X 30 5.176 9.346 -1.108 1.00 0.00 H new ATOM 399 N LYS X 31 7.914 7.857 -3.401 1.00 0.00 N ATOM 400 CA LYS X 31 9.199 8.389 -3.836 1.00 0.00 C ATOM 401 C LYS X 31 9.338 8.201 -5.345 1.00 0.00 C ATOM 402 O LYS X 31 9.059 7.119 -5.861 1.00 0.00 O ATOM 403 CB LYS X 31 10.344 7.692 -3.084 1.00 0.00 C ATOM 404 CG LYS X 31 11.728 7.954 -3.660 1.00 0.00 C ATOM 405 CD LYS X 31 12.184 9.384 -3.430 1.00 0.00 C ATOM 406 CE LYS X 31 12.498 9.650 -1.969 1.00 0.00 C ATOM 407 NZ LYS X 31 13.025 11.023 -1.759 1.00 0.00 N ATOM 0 H LYS X 31 7.471 7.235 -4.077 1.00 0.00 H new ATOM 0 HA LYS X 31 9.251 9.454 -3.609 1.00 0.00 H new ATOM 0 HB2 LYS X 31 10.330 8.017 -2.044 1.00 0.00 H new ATOM 0 HB3 LYS X 31 10.161 6.617 -3.085 1.00 0.00 H new ATOM 0 HG2 LYS X 31 12.444 7.269 -3.206 1.00 0.00 H new ATOM 0 HG3 LYS X 31 11.720 7.745 -4.730 1.00 0.00 H new ATOM 0 HD2 LYS X 31 13.069 9.584 -4.034 1.00 0.00 H new ATOM 0 HD3 LYS X 31 11.407 10.071 -3.765 1.00 0.00 H new ATOM 0 HE2 LYS X 31 11.596 9.512 -1.372 1.00 0.00 H new ATOM 0 HE3 LYS X 31 13.229 8.922 -1.616 1.00 0.00 H new ATOM 0 HZ1 LYS X 31 13.227 11.166 -0.749 1.00 0.00 H new ATOM 0 HZ2 LYS X 31 13.899 11.147 -2.308 1.00 0.00 H new ATOM 0 HZ3 LYS X 31 12.318 11.718 -2.072 1.00 0.00 H new ATOM 421 N ASN X 32 9.748 9.263 -6.042 1.00 0.00 N ATOM 422 CA ASN X 32 9.917 9.236 -7.502 1.00 0.00 C ATOM 423 C ASN X 32 8.610 8.862 -8.205 1.00 0.00 C ATOM 424 O ASN X 32 8.621 8.201 -9.247 1.00 0.00 O ATOM 425 CB ASN X 32 11.025 8.256 -7.914 1.00 0.00 C ATOM 426 CG ASN X 32 12.431 8.711 -7.546 1.00 0.00 C ATOM 427 OD1 ASN X 32 13.398 7.991 -7.780 1.00 0.00 O ATOM 428 ND2 ASN X 32 12.567 9.898 -6.972 1.00 0.00 N ATOM 0 H ASN X 32 9.972 10.162 -5.616 1.00 0.00 H new ATOM 0 HA ASN X 32 10.205 10.241 -7.811 1.00 0.00 H new ATOM 0 HB2 ASN X 32 10.833 7.291 -7.445 1.00 0.00 H new ATOM 0 HB3 ASN X 32 10.976 8.102 -8.992 1.00 0.00 H new ATOM 0 HD21 ASN X 32 13.494 10.236 -6.712 1.00 0.00 H new ATOM 0 HD22 ASN X 32 11.745 10.474 -6.790 1.00 0.00 H new ATOM 435 N LYS X 33 7.493 9.299 -7.622 1.00 0.00 N ATOM 436 CA LYS X 33 6.157 9.036 -8.162 1.00 0.00 C ATOM 437 C LYS X 33 5.878 7.543 -8.309 1.00 0.00 C ATOM 438 O LYS X 33 5.225 7.113 -9.257 1.00 0.00 O ATOM 439 CB LYS X 33 5.960 9.729 -9.510 1.00 0.00 C ATOM 440 CG LYS X 33 5.551 11.187 -9.396 1.00 0.00 C ATOM 441 CD LYS X 33 4.683 11.608 -10.572 1.00 0.00 C ATOM 442 CE LYS X 33 3.311 10.949 -10.511 1.00 0.00 C ATOM 443 NZ LYS X 33 2.510 11.212 -11.737 1.00 0.00 N ATOM 0 H LYS X 33 7.488 9.846 -6.761 1.00 0.00 H new ATOM 0 HA LYS X 33 5.448 9.444 -7.442 1.00 0.00 H new ATOM 0 HB2 LYS X 33 6.887 9.665 -10.080 1.00 0.00 H new ATOM 0 HB3 LYS X 33 5.200 9.191 -10.077 1.00 0.00 H new ATOM 0 HG2 LYS X 33 5.007 11.343 -8.465 1.00 0.00 H new ATOM 0 HG3 LYS X 33 6.441 11.815 -9.354 1.00 0.00 H new ATOM 0 HD2 LYS X 33 4.568 12.692 -10.573 1.00 0.00 H new ATOM 0 HD3 LYS X 33 5.177 11.339 -11.506 1.00 0.00 H new ATOM 0 HE2 LYS X 33 3.431 9.874 -10.381 1.00 0.00 H new ATOM 0 HE3 LYS X 33 2.771 11.317 -9.639 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 1.584 10.746 -11.654 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 2.373 12.237 -11.849 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 3.013 10.838 -12.567 1.00 0.00 H new ATOM 457 N ILE X 34 6.360 6.760 -7.360 1.00 0.00 N ATOM 458 CA ILE X 34 6.154 5.319 -7.374 1.00 0.00 C ATOM 459 C ILE X 34 5.948 4.789 -5.958 1.00 0.00 C ATOM 460 O ILE X 34 6.798 4.986 -5.088 1.00 0.00 O ATOM 461 CB ILE X 34 7.360 4.566 -7.987 1.00 0.00 C ATOM 462 CG1 ILE X 34 7.745 5.140 -9.352 1.00 0.00 C ATOM 463 CG2 ILE X 34 7.045 3.084 -8.116 1.00 0.00 C ATOM 464 CD1 ILE X 34 8.971 4.492 -9.958 1.00 0.00 C ATOM 0 H ILE X 34 6.901 7.099 -6.564 1.00 0.00 H new ATOM 0 HA ILE X 34 5.268 5.143 -7.985 1.00 0.00 H new ATOM 0 HB ILE X 34 8.209 4.697 -7.316 1.00 0.00 H new ATOM 0 HG12 ILE X 34 6.905 5.021 -10.037 1.00 0.00 H new ATOM 0 HG13 ILE X 34 7.923 6.210 -9.249 1.00 0.00 H new ATOM 0 HG21 ILE X 34 7.901 2.566 -8.548 1.00 0.00 H new ATOM 0 HG22 ILE X 34 6.831 2.670 -7.131 1.00 0.00 H new ATOM 0 HG23 ILE X 34 6.177 2.951 -8.762 1.00 0.00 H new ATOM 0 HD11 ILE X 34 9.184 4.949 -10.924 1.00 0.00 H new ATOM 0 HD12 ILE X 34 9.823 4.634 -9.294 1.00 0.00 H new ATOM 0 HD13 ILE X 34 8.790 3.426 -10.093 1.00 0.00 H new ATOM 476 N CYS X 35 4.831 4.106 -5.738 1.00 0.00 N ATOM 477 CA CYS X 35 4.533 3.517 -4.439 1.00 0.00 C ATOM 478 C CYS X 35 5.529 2.394 -4.160 1.00 0.00 C ATOM 479 O CYS X 35 5.397 1.287 -4.681 1.00 0.00 O ATOM 480 CB CYS X 35 3.096 2.976 -4.434 1.00 0.00 C ATOM 481 SG CYS X 35 2.693 1.846 -3.056 1.00 0.00 S ATOM 0 H CYS X 35 4.114 3.946 -6.446 1.00 0.00 H new ATOM 0 HA CYS X 35 4.620 4.273 -3.659 1.00 0.00 H new ATOM 0 HB2 CYS X 35 2.407 3.820 -4.403 1.00 0.00 H new ATOM 0 HB3 CYS X 35 2.918 2.454 -5.374 1.00 0.00 H new ATOM 486 N HIS X 36 6.538 2.688 -3.356 1.00 0.00 N ATOM 487 CA HIS X 36 7.553 1.698 -3.036 1.00 0.00 C ATOM 488 C HIS X 36 7.185 0.968 -1.763 1.00 0.00 C ATOM 489 O HIS X 36 7.334 1.497 -0.663 1.00 0.00 O ATOM 490 CB HIS X 36 8.926 2.345 -2.885 1.00 0.00 C ATOM 491 CG HIS X 36 9.416 3.024 -4.122 1.00 0.00 C ATOM 492 ND1 HIS X 36 9.664 2.368 -5.303 1.00 0.00 N ATOM 493 CD2 HIS X 36 9.706 4.320 -4.349 1.00 0.00 C ATOM 494 CE1 HIS X 36 10.087 3.234 -6.202 1.00 0.00 C ATOM 495 NE2 HIS X 36 10.124 4.428 -5.650 1.00 0.00 N ATOM 0 H HIS X 36 6.676 3.598 -2.916 1.00 0.00 H new ATOM 0 HA HIS X 36 7.600 0.986 -3.860 1.00 0.00 H new ATOM 0 HB2 HIS X 36 8.886 3.073 -2.075 1.00 0.00 H new ATOM 0 HB3 HIS X 36 9.646 1.581 -2.592 1.00 0.00 H new ATOM 0 HD2 HIS X 36 9.624 5.127 -3.636 1.00 0.00 H new ATOM 0 HE1 HIS X 36 10.358 3.002 -7.221 1.00 0.00 H new ATOM 0 HE2 HIS X 36 10.415 5.289 -6.113 1.00 0.00 H new ATOM 504 N CYS X 37 6.698 -0.240 -1.921 1.00 0.00 N ATOM 505 CA CYS X 37 6.297 -1.052 -0.792 1.00 0.00 C ATOM 506 C CYS X 37 7.516 -1.641 -0.091 1.00 0.00 C ATOM 507 O CYS X 37 8.522 -1.958 -0.731 1.00 0.00 O ATOM 508 CB CYS X 37 5.354 -2.138 -1.271 1.00 0.00 C ATOM 509 SG CYS X 37 3.935 -1.489 -2.201 1.00 0.00 S ATOM 0 H CYS X 37 6.568 -0.687 -2.829 1.00 0.00 H new ATOM 0 HA CYS X 37 5.776 -0.431 -0.063 1.00 0.00 H new ATOM 0 HB2 CYS X 37 5.904 -2.837 -1.900 1.00 0.00 H new ATOM 0 HB3 CYS X 37 4.991 -2.701 -0.411 1.00 0.00 H new ATOM 514 N ARG X 38 7.435 -1.757 1.224 1.00 0.00 N ATOM 515 CA ARG X 38 8.542 -2.275 2.014 1.00 0.00 C ATOM 516 C ARG X 38 8.251 -3.649 2.607 1.00 0.00 C ATOM 517 O ARG X 38 7.141 -3.918 3.064 1.00 0.00 O ATOM 518 CB ARG X 38 8.884 -1.310 3.152 1.00 0.00 C ATOM 519 CG ARG X 38 9.625 -0.058 2.712 1.00 0.00 C ATOM 520 CD ARG X 38 10.013 0.793 3.913 1.00 0.00 C ATOM 521 NE ARG X 38 10.867 1.927 3.552 1.00 0.00 N ATOM 522 CZ ARG X 38 12.138 1.825 3.152 1.00 0.00 C ATOM 523 NH1 ARG X 38 12.735 0.640 3.073 1.00 0.00 N ATOM 524 NH2 ARG X 38 12.815 2.923 2.848 1.00 0.00 N ATOM 0 H ARG X 38 6.612 -1.499 1.769 1.00 0.00 H new ATOM 0 HA ARG X 38 9.386 -2.374 1.331 1.00 0.00 H new ATOM 0 HB2 ARG X 38 7.961 -1.015 3.651 1.00 0.00 H new ATOM 0 HB3 ARG X 38 9.491 -1.837 3.889 1.00 0.00 H new ATOM 0 HG2 ARG X 38 10.519 -0.337 2.154 1.00 0.00 H new ATOM 0 HG3 ARG X 38 8.997 0.523 2.037 1.00 0.00 H new ATOM 0 HD2 ARG X 38 9.110 1.164 4.397 1.00 0.00 H new ATOM 0 HD3 ARG X 38 10.532 0.170 4.641 1.00 0.00 H new ATOM 0 HE ARG X 38 10.463 2.862 3.610 1.00 0.00 H new ATOM 0 HH11 ARG X 38 12.222 -0.207 3.319 1.00 0.00 H new ATOM 0 HH12 ARG X 38 13.706 0.577 2.766 1.00 0.00 H new ATOM 0 HH21 ARG X 38 12.365 3.836 2.920 1.00 0.00 H new ATOM 0 HH22 ARG X 38 13.786 2.855 2.542 1.00 0.00 H new ATOM 538 N ASP X 39 9.292 -4.478 2.626 1.00 0.00 N ATOM 539 CA ASP X 39 9.256 -5.828 3.200 1.00 0.00 C ATOM 540 C ASP X 39 8.187 -6.730 2.595 1.00 0.00 C ATOM 541 O ASP X 39 7.057 -6.788 3.079 1.00 0.00 O ATOM 542 CB ASP X 39 9.071 -5.766 4.719 1.00 0.00 C ATOM 543 CG ASP X 39 10.288 -5.223 5.438 1.00 0.00 C ATOM 544 OD1 ASP X 39 10.619 -4.032 5.256 1.00 0.00 O ATOM 545 OD2 ASP X 39 10.921 -5.985 6.199 1.00 0.00 O ATOM 0 H ASP X 39 10.202 -4.230 2.237 1.00 0.00 H new ATOM 0 HA ASP X 39 10.220 -6.273 2.954 1.00 0.00 H new ATOM 0 HB2 ASP X 39 8.209 -5.140 4.950 1.00 0.00 H new ATOM 0 HB3 ASP X 39 8.849 -6.765 5.094 1.00 0.00 H new ATOM 550 N LYS X 40 8.572 -7.472 1.570 1.00 0.00 N ATOM 551 CA LYS X 40 7.675 -8.415 0.926 1.00 0.00 C ATOM 552 C LYS X 40 7.896 -9.808 1.506 1.00 0.00 C ATOM 553 O LYS X 40 9.024 -10.309 1.524 1.00 0.00 O ATOM 554 CB LYS X 40 7.911 -8.427 -0.587 1.00 0.00 C ATOM 555 CG LYS X 40 7.111 -9.484 -1.339 1.00 0.00 C ATOM 556 CD LYS X 40 5.613 -9.314 -1.146 1.00 0.00 C ATOM 557 CE LYS X 40 4.821 -10.274 -2.022 1.00 0.00 C ATOM 558 NZ LYS X 40 5.157 -11.698 -1.751 1.00 0.00 N ATOM 0 H LYS X 40 9.507 -7.438 1.164 1.00 0.00 H new ATOM 0 HA LYS X 40 6.645 -8.110 1.110 1.00 0.00 H new ATOM 0 HB2 LYS X 40 7.662 -7.445 -0.989 1.00 0.00 H new ATOM 0 HB3 LYS X 40 8.972 -8.589 -0.776 1.00 0.00 H new ATOM 0 HG2 LYS X 40 7.347 -9.429 -2.402 1.00 0.00 H new ATOM 0 HG3 LYS X 40 7.410 -10.475 -0.997 1.00 0.00 H new ATOM 0 HD2 LYS X 40 5.359 -9.483 -0.099 1.00 0.00 H new ATOM 0 HD3 LYS X 40 5.330 -8.288 -1.381 1.00 0.00 H new ATOM 0 HE2 LYS X 40 3.755 -10.117 -1.857 1.00 0.00 H new ATOM 0 HE3 LYS X 40 5.017 -10.051 -3.071 1.00 0.00 H new ATOM 0 HZ1 LYS X 40 4.545 -12.314 -2.323 1.00 0.00 H new ATOM 0 HZ2 LYS X 40 6.152 -11.873 -1.998 1.00 0.00 H new ATOM 0 HZ3 LYS X 40 5.010 -11.904 -0.742 1.00 0.00 H new ATOM 572 N PHE X 41 6.831 -10.430 1.979 1.00 0.00 N ATOM 573 CA PHE X 41 6.928 -11.762 2.550 1.00 0.00 C ATOM 574 C PHE X 41 6.155 -12.757 1.697 1.00 0.00 C ATOM 575 O PHE X 41 6.340 -13.978 1.886 1.00 0.00 O ATOM 576 CB PHE X 41 6.431 -11.772 4.005 1.00 0.00 C ATOM 577 CG PHE X 41 5.009 -11.309 4.203 1.00 0.00 C ATOM 578 CD1 PHE X 41 3.938 -12.088 3.793 1.00 0.00 C ATOM 579 CD2 PHE X 41 4.747 -10.092 4.814 1.00 0.00 C ATOM 580 CE1 PHE X 41 2.637 -11.662 3.987 1.00 0.00 C ATOM 581 CE2 PHE X 41 3.450 -9.662 5.009 1.00 0.00 C ATOM 582 CZ PHE X 41 2.394 -10.448 4.596 1.00 0.00 C ATOM 583 OXT PHE X 41 5.370 -12.310 0.833 1.00 0.00 O ATOM 0 H PHE X 41 5.890 -10.035 1.979 1.00 0.00 H new ATOM 0 HA PHE X 41 7.976 -12.061 2.559 1.00 0.00 H new ATOM 0 HB2 PHE X 41 6.524 -12.785 4.396 1.00 0.00 H new ATOM 0 HB3 PHE X 41 7.088 -11.139 4.601 1.00 0.00 H new ATOM 0 HD1 PHE X 41 4.122 -13.039 3.316 1.00 0.00 H new ATOM 0 HD2 PHE X 41 5.569 -9.472 5.142 1.00 0.00 H new ATOM 0 HE1 PHE X 41 1.812 -12.279 3.662 1.00 0.00 H new ATOM 0 HE2 PHE X 41 3.262 -8.711 5.485 1.00 0.00 H new ATOM 0 HZ PHE X 41 1.379 -10.113 4.749 1.00 0.00 H new TER 593 PHE X 41