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 Set 1.1: X 25 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: X 40 LYS NZ :NH3+ -123:sc= 0.175 (180deg=0) USER MOD Set 2.1: X 2 THR OG1 : rot -155:sc= 1.21 USER MOD Set 2.2: X 19 HIS : no HD1:sc= -1.08 K(o=0.13,f=-8!) USER MOD Single : X 1 ALA N :NH3+ 134:sc= 0.0421 (180deg=0) USER MOD Single : X 7 SER OG : rot -61:sc= 0.208 USER MOD Single : X 13 SER OG : rot 180:sc= -0.02 USER MOD Single : X 14 SER OG : rot 180:sc= 0 USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 29 TYR OH : rot 180:sc= 0 USER MOD Single : X 31 LYS NZ :NH3+ -132:sc= -0.0653 (180deg=-0.476) USER MOD Single : X 32 ASN : amide:sc= -2.15! K(o=-2.2!,f=-0.13) USER MOD Single : X 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 36 HIS : no HD1:sc= -2.06! X(o=-2.1!,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 -6.328 6.171 -7.594 1.00 0.00 N ATOM 2 CA ALA X 1 -4.855 6.107 -7.692 1.00 0.00 C ATOM 3 C ALA X 1 -4.223 6.300 -6.320 1.00 0.00 C ATOM 4 O ALA X 1 -4.763 7.018 -5.477 1.00 0.00 O ATOM 5 CB ALA X 1 -4.343 7.150 -8.668 1.00 0.00 C ATOM 0 H1 ALA X 1 -6.700 6.779 -8.351 1.00 0.00 H new ATOM 0 H2 ALA X 1 -6.724 5.215 -7.692 1.00 0.00 H new ATOM 0 H3 ALA X 1 -6.598 6.564 -6.670 1.00 0.00 H new ATOM 0 HA ALA X 1 -4.574 5.122 -8.064 1.00 0.00 H new ATOM 0 HB1 ALA X 1 -3.256 7.089 -8.728 1.00 0.00 H new ATOM 0 HB2 ALA X 1 -4.772 6.968 -9.653 1.00 0.00 H new ATOM 0 HB3 ALA X 1 -4.632 8.143 -8.324 1.00 0.00 H new ATOM 13 N THR X 2 -3.095 5.645 -6.094 1.00 0.00 N ATOM 14 CA THR X 2 -2.403 5.733 -4.820 1.00 0.00 C ATOM 15 C THR X 2 -1.605 7.028 -4.691 1.00 0.00 C ATOM 16 O THR X 2 -1.811 7.809 -3.762 1.00 0.00 O ATOM 17 CB THR X 2 -1.467 4.524 -4.625 1.00 0.00 C ATOM 18 OG1 THR X 2 -2.218 3.310 -4.752 1.00 0.00 O ATOM 19 CG2 THR X 2 -0.789 4.560 -3.264 1.00 0.00 C ATOM 0 H THR X 2 -2.638 5.044 -6.780 1.00 0.00 H new ATOM 0 HA THR X 2 -3.166 5.729 -4.042 1.00 0.00 H new ATOM 0 HB THR X 2 -0.694 4.568 -5.392 1.00 0.00 H new ATOM 0 HG1 THR X 2 -1.766 2.593 -4.260 1.00 0.00 H new ATOM 0 HG21 THR X 2 -0.136 3.693 -3.160 1.00 0.00 H new ATOM 0 HG22 THR X 2 -0.198 5.472 -3.176 1.00 0.00 H new ATOM 0 HG23 THR X 2 -1.546 4.541 -2.480 1.00 0.00 H new ATOM 27 N CYS X 3 -0.690 7.241 -5.615 1.00 0.00 N ATOM 28 CA CYS X 3 0.155 8.428 -5.592 1.00 0.00 C ATOM 29 C CYS X 3 0.289 9.047 -6.975 1.00 0.00 C ATOM 30 O CYS X 3 1.393 9.296 -7.459 1.00 0.00 O ATOM 31 CB CYS X 3 1.528 8.076 -5.012 1.00 0.00 C ATOM 32 SG CYS X 3 1.463 7.646 -3.241 1.00 0.00 S ATOM 0 H CYS X 3 -0.509 6.609 -6.395 1.00 0.00 H new ATOM 0 HA CYS X 3 -0.318 9.174 -4.953 1.00 0.00 H new ATOM 0 HB2 CYS X 3 1.948 7.238 -5.569 1.00 0.00 H new ATOM 0 HB3 CYS X 3 2.203 8.921 -5.151 1.00 0.00 H new ATOM 37 N ASP X 4 -0.848 9.316 -7.605 1.00 0.00 N ATOM 38 CA ASP X 4 -0.849 9.928 -8.926 1.00 0.00 C ATOM 39 C ASP X 4 -0.993 11.434 -8.798 1.00 0.00 C ATOM 40 O ASP X 4 -0.970 12.172 -9.781 1.00 0.00 O ATOM 41 CB ASP X 4 -1.967 9.365 -9.799 1.00 0.00 C ATOM 42 CG ASP X 4 -1.734 9.612 -11.276 1.00 0.00 C ATOM 43 OD1 ASP X 4 -0.588 9.927 -11.666 1.00 0.00 O ATOM 44 OD2 ASP X 4 -2.691 9.448 -12.064 1.00 0.00 O ATOM 0 H ASP X 4 -1.774 9.121 -7.225 1.00 0.00 H new ATOM 0 HA ASP X 4 0.101 9.695 -9.408 1.00 0.00 H new ATOM 0 HB2 ASP X 4 -2.055 8.293 -9.623 1.00 0.00 H new ATOM 0 HB3 ASP X 4 -2.915 9.815 -9.504 1.00 0.00 H new ATOM 49 N LEU X 5 -1.125 11.875 -7.565 1.00 0.00 N ATOM 50 CA LEU X 5 -1.259 13.289 -7.256 1.00 0.00 C ATOM 51 C LEU X 5 0.112 13.898 -6.991 1.00 0.00 C ATOM 52 O LEU X 5 0.263 14.750 -6.111 1.00 0.00 O ATOM 53 CB LEU X 5 -2.161 13.487 -6.030 1.00 0.00 C ATOM 54 CG LEU X 5 -1.649 12.855 -4.729 1.00 0.00 C ATOM 55 CD1 LEU X 5 -1.695 13.856 -3.581 1.00 0.00 C ATOM 56 CD2 LEU X 5 -2.462 11.620 -4.380 1.00 0.00 C ATOM 0 H LEU X 5 -1.143 11.266 -6.747 1.00 0.00 H new ATOM 0 HA LEU X 5 -1.714 13.789 -8.111 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -2.294 14.556 -5.867 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -3.145 13.073 -6.253 1.00 0.00 H new ATOM 0 HG LEU X 5 -0.611 12.560 -4.885 1.00 0.00 H new ATOM 0 HD11 LEU X 5 -1.327 13.383 -2.671 1.00 0.00 H new ATOM 0 HD12 LEU X 5 -1.069 14.715 -3.822 1.00 0.00 H new ATOM 0 HD13 LEU X 5 -2.722 14.187 -3.428 1.00 0.00 H new ATOM 0 HD21 LEU X 5 -2.084 11.185 -3.454 1.00 0.00 H new ATOM 0 HD22 LEU X 5 -3.508 11.898 -4.250 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -2.378 10.890 -5.185 1.00 0.00 H new ATOM 68 N ALA X 6 1.111 13.440 -7.744 1.00 0.00 N ATOM 69 CA ALA X 6 2.476 13.911 -7.580 1.00 0.00 C ATOM 70 C ALA X 6 2.943 13.609 -6.163 1.00 0.00 C ATOM 71 O ALA X 6 2.842 12.471 -5.705 1.00 0.00 O ATOM 72 CB ALA X 6 2.581 15.397 -7.905 1.00 0.00 C ATOM 0 H ALA X 6 0.994 12.739 -8.476 1.00 0.00 H new ATOM 0 HA ALA X 6 3.128 13.388 -8.280 1.00 0.00 H new ATOM 0 HB1 ALA X 6 3.612 15.726 -7.775 1.00 0.00 H new ATOM 0 HB2 ALA X 6 2.274 15.566 -8.937 1.00 0.00 H new ATOM 0 HB3 ALA X 6 1.933 15.963 -7.236 1.00 0.00 H new ATOM 78 N SER X 7 3.435 14.619 -5.474 1.00 0.00 N ATOM 79 CA SER X 7 3.898 14.465 -4.106 1.00 0.00 C ATOM 80 C SER X 7 4.173 15.836 -3.495 1.00 0.00 C ATOM 81 O SER X 7 5.271 16.111 -3.008 1.00 0.00 O ATOM 82 CB SER X 7 5.144 13.571 -4.051 1.00 0.00 C ATOM 83 OG SER X 7 5.554 13.325 -2.713 1.00 0.00 O ATOM 0 H SER X 7 3.526 15.566 -5.843 1.00 0.00 H new ATOM 0 HA SER X 7 3.119 13.977 -3.521 1.00 0.00 H new ATOM 0 HB2 SER X 7 4.935 12.624 -4.548 1.00 0.00 H new ATOM 0 HB3 SER X 7 5.957 14.046 -4.600 1.00 0.00 H new ATOM 0 HG SER X 7 5.775 14.175 -2.277 1.00 0.00 H new ATOM 89 N GLY X 8 3.158 16.695 -3.528 1.00 0.00 N ATOM 90 CA GLY X 8 3.295 18.027 -2.973 1.00 0.00 C ATOM 91 C GLY X 8 3.482 17.985 -1.472 1.00 0.00 C ATOM 92 O GLY X 8 4.414 18.586 -0.934 1.00 0.00 O ATOM 0 H GLY X 8 2.243 16.491 -3.930 1.00 0.00 H new ATOM 0 HA2 GLY X 8 4.147 18.528 -3.433 1.00 0.00 H new ATOM 0 HA3 GLY X 8 2.410 18.616 -3.214 1.00 0.00 H new ATOM 96 N PHE X 9 2.604 17.249 -0.805 1.00 0.00 N ATOM 97 CA PHE X 9 2.668 17.091 0.640 1.00 0.00 C ATOM 98 C PHE X 9 1.728 15.983 1.101 1.00 0.00 C ATOM 99 O PHE X 9 0.511 16.068 0.914 1.00 0.00 O ATOM 100 CB PHE X 9 2.314 18.402 1.352 1.00 0.00 C ATOM 101 CG PHE X 9 2.334 18.293 2.853 1.00 0.00 C ATOM 102 CD1 PHE X 9 3.420 17.733 3.508 1.00 0.00 C ATOM 103 CD2 PHE X 9 1.262 18.742 3.606 1.00 0.00 C ATOM 104 CE1 PHE X 9 3.436 17.625 4.885 1.00 0.00 C ATOM 105 CE2 PHE X 9 1.273 18.635 4.983 1.00 0.00 C ATOM 106 CZ PHE X 9 2.360 18.076 5.623 1.00 0.00 C ATOM 0 H PHE X 9 1.833 16.748 -1.247 1.00 0.00 H new ATOM 0 HA PHE X 9 3.691 16.819 0.900 1.00 0.00 H new ATOM 0 HB2 PHE X 9 3.016 19.176 1.042 1.00 0.00 H new ATOM 0 HB3 PHE X 9 1.323 18.724 1.032 1.00 0.00 H new ATOM 0 HD1 PHE X 9 4.263 17.377 2.935 1.00 0.00 H new ATOM 0 HD2 PHE X 9 0.408 19.181 3.111 1.00 0.00 H new ATOM 0 HE1 PHE X 9 4.289 17.188 5.383 1.00 0.00 H new ATOM 0 HE2 PHE X 9 0.431 18.989 5.559 1.00 0.00 H new ATOM 0 HZ PHE X 9 2.369 17.991 6.700 1.00 0.00 H new ATOM 116 N GLY X 10 2.310 14.957 1.708 1.00 0.00 N ATOM 117 CA GLY X 10 1.541 13.833 2.208 1.00 0.00 C ATOM 118 C GLY X 10 0.740 13.147 1.136 1.00 0.00 C ATOM 119 O GLY X 10 -0.491 13.093 1.214 1.00 0.00 O ATOM 0 H GLY X 10 3.315 14.883 1.865 1.00 0.00 H new ATOM 0 HA2 GLY X 10 2.218 13.112 2.666 1.00 0.00 H new ATOM 0 HA3 GLY X 10 0.867 14.180 2.991 1.00 0.00 H new ATOM 123 N VAL X 11 1.435 12.611 0.146 1.00 0.00 N ATOM 124 CA VAL X 11 0.792 11.896 -0.945 1.00 0.00 C ATOM 125 C VAL X 11 0.139 10.620 -0.387 1.00 0.00 C ATOM 126 O VAL X 11 0.046 10.451 0.829 1.00 0.00 O ATOM 127 CB VAL X 11 1.827 11.559 -2.052 1.00 0.00 C ATOM 128 CG1 VAL X 11 2.762 10.437 -1.620 1.00 0.00 C ATOM 129 CG2 VAL X 11 1.152 11.231 -3.377 1.00 0.00 C ATOM 0 H VAL X 11 2.451 12.658 0.075 1.00 0.00 H new ATOM 0 HA VAL X 11 0.021 12.521 -1.396 1.00 0.00 H new ATOM 0 HB VAL X 11 2.431 12.453 -2.206 1.00 0.00 H new ATOM 0 HG11 VAL X 11 3.473 10.228 -2.419 1.00 0.00 H new ATOM 0 HG12 VAL X 11 3.303 10.739 -0.723 1.00 0.00 H new ATOM 0 HG13 VAL X 11 2.180 9.540 -1.408 1.00 0.00 H new ATOM 0 HG21 VAL X 11 1.911 11.001 -4.125 1.00 0.00 H new ATOM 0 HG22 VAL X 11 0.497 10.370 -3.248 1.00 0.00 H new ATOM 0 HG23 VAL X 11 0.564 12.087 -3.708 1.00 0.00 H new ATOM 139 N GLY X 12 -0.296 9.720 -1.246 1.00 0.00 N ATOM 140 CA GLY X 12 -0.906 8.493 -0.775 1.00 0.00 C ATOM 141 C GLY X 12 0.113 7.510 -0.223 1.00 0.00 C ATOM 142 O GLY X 12 0.085 6.333 -0.570 1.00 0.00 O ATOM 0 H GLY X 12 -0.240 9.812 -2.260 1.00 0.00 H new ATOM 0 HA2 GLY X 12 -1.636 8.728 -0.000 1.00 0.00 H new ATOM 0 HA3 GLY X 12 -1.451 8.024 -1.594 1.00 0.00 H new ATOM 146 N SER X 13 1.012 7.980 0.638 1.00 0.00 N ATOM 147 CA SER X 13 2.022 7.107 1.216 1.00 0.00 C ATOM 148 C SER X 13 1.384 6.185 2.252 1.00 0.00 C ATOM 149 O SER X 13 1.675 4.989 2.287 1.00 0.00 O ATOM 150 CB SER X 13 3.169 7.922 1.813 1.00 0.00 C ATOM 151 OG SER X 13 4.180 7.087 2.349 1.00 0.00 O ATOM 0 H SER X 13 1.060 8.951 0.947 1.00 0.00 H new ATOM 0 HA SER X 13 2.447 6.486 0.427 1.00 0.00 H new ATOM 0 HB2 SER X 13 3.597 8.565 1.044 1.00 0.00 H new ATOM 0 HB3 SER X 13 2.783 8.575 2.596 1.00 0.00 H new ATOM 0 HG SER X 13 4.898 7.640 2.721 1.00 0.00 H new ATOM 157 N SER X 14 0.479 6.731 3.060 1.00 0.00 N ATOM 158 CA SER X 14 -0.228 5.931 4.050 1.00 0.00 C ATOM 159 C SER X 14 -1.078 4.908 3.309 1.00 0.00 C ATOM 160 O SER X 14 -1.133 3.730 3.675 1.00 0.00 O ATOM 161 CB SER X 14 -1.103 6.818 4.942 1.00 0.00 C ATOM 162 OG SER X 14 -1.686 6.073 6.001 1.00 0.00 O ATOM 0 H SER X 14 0.221 7.718 3.048 1.00 0.00 H new ATOM 0 HA SER X 14 0.487 5.424 4.699 1.00 0.00 H new ATOM 0 HB2 SER X 14 -0.502 7.629 5.353 1.00 0.00 H new ATOM 0 HB3 SER X 14 -1.889 7.277 4.342 1.00 0.00 H new ATOM 0 HG SER X 14 -2.237 6.666 6.553 1.00 0.00 H new ATOM 168 N LEU X 15 -1.701 5.368 2.229 1.00 0.00 N ATOM 169 CA LEU X 15 -2.509 4.511 1.380 1.00 0.00 C ATOM 170 C LEU X 15 -1.620 3.425 0.791 1.00 0.00 C ATOM 171 O LEU X 15 -1.985 2.252 0.762 1.00 0.00 O ATOM 172 CB LEU X 15 -3.157 5.343 0.270 1.00 0.00 C ATOM 173 CG LEU X 15 -3.700 4.553 -0.919 1.00 0.00 C ATOM 174 CD1 LEU X 15 -4.769 3.563 -0.477 1.00 0.00 C ATOM 175 CD2 LEU X 15 -4.258 5.502 -1.967 1.00 0.00 C ATOM 0 H LEU X 15 -1.658 6.340 1.922 1.00 0.00 H new ATOM 0 HA LEU X 15 -3.303 4.046 1.964 1.00 0.00 H new ATOM 0 HB2 LEU X 15 -3.974 5.919 0.703 1.00 0.00 H new ATOM 0 HB3 LEU X 15 -2.422 6.059 -0.098 1.00 0.00 H new ATOM 0 HG LEU X 15 -2.878 3.987 -1.356 1.00 0.00 H new ATOM 0 HD11 LEU X 15 -5.138 3.015 -1.344 1.00 0.00 H new ATOM 0 HD12 LEU X 15 -4.342 2.863 0.241 1.00 0.00 H new ATOM 0 HD13 LEU X 15 -5.594 4.102 -0.011 1.00 0.00 H new ATOM 0 HD21 LEU X 15 -4.642 4.928 -2.810 1.00 0.00 H new ATOM 0 HD22 LEU X 15 -5.065 6.091 -1.531 1.00 0.00 H new ATOM 0 HD23 LEU X 15 -3.467 6.168 -2.312 1.00 0.00 H new ATOM 187 N CYS X 16 -0.438 3.838 0.351 1.00 0.00 N ATOM 188 CA CYS X 16 0.551 2.932 -0.216 1.00 0.00 C ATOM 189 C CYS X 16 0.885 1.825 0.776 1.00 0.00 C ATOM 190 O CYS X 16 1.027 0.665 0.394 1.00 0.00 O ATOM 191 CB CYS X 16 1.823 3.697 -0.593 1.00 0.00 C ATOM 192 SG CYS X 16 3.190 2.636 -1.157 1.00 0.00 S ATOM 0 H CYS X 16 -0.138 4.813 0.378 1.00 0.00 H new ATOM 0 HA CYS X 16 0.131 2.484 -1.117 1.00 0.00 H new ATOM 0 HB2 CYS X 16 1.584 4.412 -1.380 1.00 0.00 H new ATOM 0 HB3 CYS X 16 2.157 4.273 0.270 1.00 0.00 H new ATOM 197 N ALA X 17 0.984 2.184 2.055 1.00 0.00 N ATOM 198 CA ALA X 17 1.274 1.208 3.093 1.00 0.00 C ATOM 199 C ALA X 17 0.222 0.109 3.070 1.00 0.00 C ATOM 200 O ALA X 17 0.549 -1.074 3.022 1.00 0.00 O ATOM 201 CB ALA X 17 1.324 1.876 4.457 1.00 0.00 C ATOM 0 H ALA X 17 0.868 3.140 2.392 1.00 0.00 H new ATOM 0 HA ALA X 17 2.251 0.765 2.901 1.00 0.00 H new ATOM 0 HB1 ALA X 17 1.542 1.129 5.220 1.00 0.00 H new ATOM 0 HB2 ALA X 17 2.104 2.637 4.461 1.00 0.00 H new ATOM 0 HB3 ALA X 17 0.362 2.342 4.670 1.00 0.00 H new ATOM 207 N ALA X 18 -1.043 0.517 3.056 1.00 0.00 N ATOM 208 CA ALA X 18 -2.155 -0.423 2.993 1.00 0.00 C ATOM 209 C ALA X 18 -2.122 -1.178 1.675 1.00 0.00 C ATOM 210 O ALA X 18 -2.334 -2.387 1.627 1.00 0.00 O ATOM 211 CB ALA X 18 -3.477 0.307 3.127 1.00 0.00 C ATOM 0 H ALA X 18 -1.324 1.497 3.088 1.00 0.00 H new ATOM 0 HA ALA X 18 -2.057 -1.129 3.818 1.00 0.00 H new ATOM 0 HB1 ALA X 18 -4.296 -0.411 3.078 1.00 0.00 H new ATOM 0 HB2 ALA X 18 -3.509 0.829 4.083 1.00 0.00 H new ATOM 0 HB3 ALA X 18 -3.578 1.029 2.316 1.00 0.00 H new ATOM 217 N HIS X 19 -1.841 -0.435 0.613 1.00 0.00 N ATOM 218 CA HIS X 19 -1.752 -0.978 -0.734 1.00 0.00 C ATOM 219 C HIS X 19 -0.756 -2.141 -0.753 1.00 0.00 C ATOM 220 O HIS X 19 -1.016 -3.193 -1.339 1.00 0.00 O ATOM 221 CB HIS X 19 -1.340 0.155 -1.698 1.00 0.00 C ATOM 222 CG HIS X 19 -1.428 -0.183 -3.156 1.00 0.00 C ATOM 223 ND1 HIS X 19 -1.616 0.760 -4.144 1.00 0.00 N ATOM 224 CD2 HIS X 19 -1.335 -1.364 -3.789 1.00 0.00 C ATOM 225 CE1 HIS X 19 -1.641 0.164 -5.319 1.00 0.00 C ATOM 226 NE2 HIS X 19 -1.473 -1.127 -5.133 1.00 0.00 N ATOM 0 H HIS X 19 -1.667 0.569 0.663 1.00 0.00 H new ATOM 0 HA HIS X 19 -2.716 -1.369 -1.059 1.00 0.00 H new ATOM 0 HB2 HIS X 19 -1.971 1.023 -1.504 1.00 0.00 H new ATOM 0 HB3 HIS X 19 -0.315 0.449 -1.471 1.00 0.00 H new ATOM 0 HD2 HIS X 19 -1.180 -2.326 -3.324 1.00 0.00 H new ATOM 0 HE1 HIS X 19 -1.776 0.653 -6.273 1.00 0.00 H new ATOM 0 HE2 HIS X 19 -1.449 -1.835 -5.867 1.00 0.00 H new ATOM 235 N CYS X 20 0.369 -1.951 -0.081 1.00 0.00 N ATOM 236 CA CYS X 20 1.395 -2.977 0.010 1.00 0.00 C ATOM 237 C CYS X 20 0.986 -4.080 0.986 1.00 0.00 C ATOM 238 O CYS X 20 1.271 -5.257 0.756 1.00 0.00 O ATOM 239 CB CYS X 20 2.724 -2.356 0.422 1.00 0.00 C ATOM 240 SG CYS X 20 3.477 -1.338 -0.883 1.00 0.00 S ATOM 0 H CYS X 20 0.595 -1.088 0.413 1.00 0.00 H new ATOM 0 HA CYS X 20 1.512 -3.432 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS X 20 2.571 -1.742 1.309 1.00 0.00 H new ATOM 0 HB3 CYS X 20 3.418 -3.150 0.700 1.00 0.00 H new ATOM 245 N LEU X 21 0.305 -3.697 2.067 1.00 0.00 N ATOM 246 CA LEU X 21 -0.160 -4.658 3.065 1.00 0.00 C ATOM 247 C LEU X 21 -1.106 -5.663 2.422 1.00 0.00 C ATOM 248 O LEU X 21 -1.051 -6.858 2.714 1.00 0.00 O ATOM 249 CB LEU X 21 -0.865 -3.942 4.224 1.00 0.00 C ATOM 250 CG LEU X 21 0.043 -3.107 5.131 1.00 0.00 C ATOM 251 CD1 LEU X 21 -0.785 -2.280 6.100 1.00 0.00 C ATOM 252 CD2 LEU X 21 1.004 -4.002 5.893 1.00 0.00 C ATOM 0 H LEU X 21 0.064 -2.728 2.273 1.00 0.00 H new ATOM 0 HA LEU X 21 0.707 -5.186 3.462 1.00 0.00 H new ATOM 0 HB2 LEU X 21 -1.635 -3.291 3.811 1.00 0.00 H new ATOM 0 HB3 LEU X 21 -1.372 -4.689 4.835 1.00 0.00 H new ATOM 0 HG LEU X 21 0.622 -2.430 4.503 1.00 0.00 H new ATOM 0 HD11 LEU X 21 -0.122 -1.693 6.736 1.00 0.00 H new ATOM 0 HD12 LEU X 21 -1.438 -1.610 5.541 1.00 0.00 H new ATOM 0 HD13 LEU X 21 -1.390 -2.943 6.719 1.00 0.00 H new ATOM 0 HD21 LEU X 21 1.641 -3.391 6.532 1.00 0.00 H new ATOM 0 HD22 LEU X 21 0.439 -4.703 6.508 1.00 0.00 H new ATOM 0 HD23 LEU X 21 1.623 -4.556 5.187 1.00 0.00 H new ATOM 264 N VAL X 22 -1.960 -5.168 1.532 1.00 0.00 N ATOM 265 CA VAL X 22 -2.911 -6.011 0.822 1.00 0.00 C ATOM 266 C VAL X 22 -2.173 -7.036 -0.037 1.00 0.00 C ATOM 267 O VAL X 22 -2.566 -8.205 -0.110 1.00 0.00 O ATOM 268 CB VAL X 22 -3.854 -5.168 -0.069 1.00 0.00 C ATOM 269 CG1 VAL X 22 -4.714 -6.060 -0.953 1.00 0.00 C ATOM 270 CG2 VAL X 22 -4.730 -4.266 0.785 1.00 0.00 C ATOM 0 H VAL X 22 -2.011 -4.180 1.285 1.00 0.00 H new ATOM 0 HA VAL X 22 -3.514 -6.530 1.567 1.00 0.00 H new ATOM 0 HB VAL X 22 -3.237 -4.544 -0.715 1.00 0.00 H new ATOM 0 HG11 VAL X 22 -5.367 -5.441 -1.568 1.00 0.00 H new ATOM 0 HG12 VAL X 22 -4.072 -6.662 -1.596 1.00 0.00 H new ATOM 0 HG13 VAL X 22 -5.319 -6.716 -0.328 1.00 0.00 H new ATOM 0 HG21 VAL X 22 -5.386 -3.681 0.141 1.00 0.00 H new ATOM 0 HG22 VAL X 22 -5.332 -4.876 1.459 1.00 0.00 H new ATOM 0 HG23 VAL X 22 -4.101 -3.594 1.368 1.00 0.00 H new ATOM 280 N LYS X 23 -1.097 -6.595 -0.674 1.00 0.00 N ATOM 281 CA LYS X 23 -0.296 -7.472 -1.518 1.00 0.00 C ATOM 282 C LYS X 23 0.453 -8.497 -0.675 1.00 0.00 C ATOM 283 O LYS X 23 0.393 -9.698 -0.942 1.00 0.00 O ATOM 284 CB LYS X 23 0.699 -6.661 -2.349 1.00 0.00 C ATOM 285 CG LYS X 23 0.043 -5.735 -3.357 1.00 0.00 C ATOM 286 CD LYS X 23 1.079 -5.005 -4.192 1.00 0.00 C ATOM 287 CE LYS X 23 0.428 -4.122 -5.241 1.00 0.00 C ATOM 288 NZ LYS X 23 1.432 -3.441 -6.099 1.00 0.00 N ATOM 0 H LYS X 23 -0.758 -5.634 -0.623 1.00 0.00 H new ATOM 0 HA LYS X 23 -0.973 -7.997 -2.191 1.00 0.00 H new ATOM 0 HB2 LYS X 23 1.322 -6.070 -1.678 1.00 0.00 H new ATOM 0 HB3 LYS X 23 1.361 -7.347 -2.877 1.00 0.00 H new ATOM 0 HG2 LYS X 23 -0.613 -6.311 -4.010 1.00 0.00 H new ATOM 0 HG3 LYS X 23 -0.582 -5.011 -2.835 1.00 0.00 H new ATOM 0 HD2 LYS X 23 1.708 -4.396 -3.542 1.00 0.00 H new ATOM 0 HD3 LYS X 23 1.731 -5.730 -4.679 1.00 0.00 H new ATOM 0 HE2 LYS X 23 -0.231 -4.726 -5.865 1.00 0.00 H new ATOM 0 HE3 LYS X 23 -0.195 -3.375 -4.749 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 0.944 -2.849 -6.801 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 2.045 -2.844 -5.508 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 2.010 -4.153 -6.589 1.00 0.00 H new ATOM 302 N GLY X 24 1.153 -8.017 0.343 1.00 0.00 N ATOM 303 CA GLY X 24 1.904 -8.902 1.209 1.00 0.00 C ATOM 304 C GLY X 24 3.255 -8.327 1.579 1.00 0.00 C ATOM 305 O GLY X 24 4.287 -8.983 1.422 1.00 0.00 O ATOM 0 H GLY X 24 1.214 -7.028 0.585 1.00 0.00 H new ATOM 0 HA2 GLY X 24 1.331 -9.093 2.116 1.00 0.00 H new ATOM 0 HA3 GLY X 24 2.043 -9.862 0.712 1.00 0.00 H new ATOM 309 N TYR X 25 3.256 -7.095 2.065 1.00 0.00 N ATOM 310 CA TYR X 25 4.492 -6.432 2.453 1.00 0.00 C ATOM 311 C TYR X 25 4.368 -5.835 3.846 1.00 0.00 C ATOM 312 O TYR X 25 3.267 -5.556 4.311 1.00 0.00 O ATOM 313 CB TYR X 25 4.865 -5.344 1.448 1.00 0.00 C ATOM 314 CG TYR X 25 5.183 -5.874 0.067 1.00 0.00 C ATOM 315 CD1 TYR X 25 4.175 -6.169 -0.843 1.00 0.00 C ATOM 316 CD2 TYR X 25 6.497 -6.085 -0.320 1.00 0.00 C ATOM 317 CE1 TYR X 25 4.472 -6.657 -2.101 1.00 0.00 C ATOM 318 CE2 TYR X 25 6.801 -6.569 -1.574 1.00 0.00 C ATOM 319 CZ TYR X 25 5.788 -6.854 -2.461 1.00 0.00 C ATOM 320 OH TYR X 25 6.092 -7.341 -3.709 1.00 0.00 O ATOM 0 H TYR X 25 2.415 -6.534 2.200 1.00 0.00 H new ATOM 0 HA TYR X 25 5.284 -7.181 2.463 1.00 0.00 H new ATOM 0 HB2 TYR X 25 4.042 -4.633 1.374 1.00 0.00 H new ATOM 0 HB3 TYR X 25 5.728 -4.795 1.824 1.00 0.00 H new ATOM 0 HD1 TYR X 25 3.144 -6.014 -0.563 1.00 0.00 H new ATOM 0 HD2 TYR X 25 7.296 -5.866 0.373 1.00 0.00 H new ATOM 0 HE1 TYR X 25 3.678 -6.883 -2.798 1.00 0.00 H new ATOM 0 HE2 TYR X 25 7.831 -6.724 -1.860 1.00 0.00 H new ATOM 0 HH TYR X 25 7.064 -7.420 -3.802 1.00 0.00 H new ATOM 330 N ARG X 26 5.506 -5.659 4.505 1.00 0.00 N ATOM 331 CA ARG X 26 5.549 -5.110 5.858 1.00 0.00 C ATOM 332 C ARG X 26 5.060 -3.665 5.891 1.00 0.00 C ATOM 333 O ARG X 26 4.441 -3.234 6.862 1.00 0.00 O ATOM 334 CB ARG X 26 6.972 -5.204 6.412 1.00 0.00 C ATOM 335 CG ARG X 26 7.563 -6.611 6.373 1.00 0.00 C ATOM 336 CD ARG X 26 7.112 -7.471 7.550 1.00 0.00 C ATOM 337 NE ARG X 26 5.687 -7.812 7.503 1.00 0.00 N ATOM 338 CZ ARG X 26 5.069 -8.550 8.427 1.00 0.00 C ATOM 339 NH1 ARG X 26 5.757 -9.097 9.420 1.00 0.00 N ATOM 340 NH2 ARG X 26 3.762 -8.750 8.345 1.00 0.00 N ATOM 0 H ARG X 26 6.422 -5.891 4.121 1.00 0.00 H new ATOM 0 HA ARG X 26 4.879 -5.699 6.485 1.00 0.00 H new ATOM 0 HB2 ARG X 26 7.617 -4.534 5.843 1.00 0.00 H new ATOM 0 HB3 ARG X 26 6.974 -4.849 7.443 1.00 0.00 H new ATOM 0 HG2 ARG X 26 7.273 -7.097 5.441 1.00 0.00 H new ATOM 0 HG3 ARG X 26 8.651 -6.544 6.373 1.00 0.00 H new ATOM 0 HD2 ARG X 26 7.699 -8.390 7.566 1.00 0.00 H new ATOM 0 HD3 ARG X 26 7.322 -6.942 8.480 1.00 0.00 H new ATOM 0 HE ARG X 26 5.136 -7.465 6.718 1.00 0.00 H new ATOM 0 HH11 ARG X 26 6.765 -8.955 9.481 1.00 0.00 H new ATOM 0 HH12 ARG X 26 5.278 -9.660 10.123 1.00 0.00 H new ATOM 0 HH21 ARG X 26 3.231 -8.340 7.577 1.00 0.00 H new ATOM 0 HH22 ARG X 26 3.287 -9.314 9.050 1.00 0.00 H new ATOM 354 N GLY X 27 5.329 -2.925 4.828 1.00 0.00 N ATOM 355 CA GLY X 27 4.898 -1.545 4.765 1.00 0.00 C ATOM 356 C GLY X 27 4.959 -1.001 3.358 1.00 0.00 C ATOM 357 O GLY X 27 5.168 -1.756 2.409 1.00 0.00 O ATOM 0 H GLY X 27 5.838 -3.255 4.008 1.00 0.00 H new ATOM 0 HA2 GLY X 27 3.878 -1.465 5.141 1.00 0.00 H new ATOM 0 HA3 GLY X 27 5.526 -0.938 5.417 1.00 0.00 H new ATOM 361 N GLY X 28 4.785 0.303 3.223 1.00 0.00 N ATOM 362 CA GLY X 28 4.824 0.927 1.918 1.00 0.00 C ATOM 363 C GLY X 28 5.013 2.425 2.010 1.00 0.00 C ATOM 364 O GLY X 28 4.531 3.061 2.949 1.00 0.00 O ATOM 0 H GLY X 28 4.616 0.944 3.998 1.00 0.00 H new ATOM 0 HA2 GLY X 28 5.636 0.495 1.334 1.00 0.00 H new ATOM 0 HA3 GLY X 28 3.898 0.711 1.385 1.00 0.00 H new ATOM 368 N TYR X 29 5.719 2.983 1.041 1.00 0.00 N ATOM 369 CA TYR X 29 5.987 4.411 0.997 1.00 0.00 C ATOM 370 C TYR X 29 6.109 4.864 -0.449 1.00 0.00 C ATOM 371 O TYR X 29 6.696 4.173 -1.278 1.00 0.00 O ATOM 372 CB TYR X 29 7.276 4.742 1.761 1.00 0.00 C ATOM 373 CG TYR X 29 8.531 4.139 1.154 1.00 0.00 C ATOM 374 CD1 TYR X 29 8.929 2.849 1.475 1.00 0.00 C ATOM 375 CD2 TYR X 29 9.318 4.864 0.265 1.00 0.00 C ATOM 376 CE1 TYR X 29 10.072 2.296 0.929 1.00 0.00 C ATOM 377 CE2 TYR X 29 10.462 4.317 -0.286 1.00 0.00 C ATOM 378 CZ TYR X 29 10.833 3.032 0.049 1.00 0.00 C ATOM 379 OH TYR X 29 11.972 2.481 -0.496 1.00 0.00 O ATOM 0 H TYR X 29 6.122 2.460 0.264 1.00 0.00 H new ATOM 0 HA TYR X 29 5.160 4.938 1.473 1.00 0.00 H new ATOM 0 HB2 TYR X 29 7.391 5.825 1.805 1.00 0.00 H new ATOM 0 HB3 TYR X 29 7.177 4.390 2.788 1.00 0.00 H new ATOM 0 HD1 TYR X 29 8.335 2.267 2.164 1.00 0.00 H new ATOM 0 HD2 TYR X 29 9.031 5.871 0.001 1.00 0.00 H new ATOM 0 HE1 TYR X 29 10.367 1.291 1.192 1.00 0.00 H new ATOM 0 HE2 TYR X 29 11.062 4.893 -0.975 1.00 0.00 H new ATOM 0 HH TYR X 29 12.394 3.130 -1.098 1.00 0.00 H new ATOM 389 N CYS X 30 5.554 6.014 -0.759 1.00 0.00 N ATOM 390 CA CYS X 30 5.619 6.526 -2.112 1.00 0.00 C ATOM 391 C CYS X 30 6.867 7.362 -2.341 1.00 0.00 C ATOM 392 O CYS X 30 7.306 8.118 -1.472 1.00 0.00 O ATOM 393 CB CYS X 30 4.370 7.332 -2.458 1.00 0.00 C ATOM 394 SG CYS X 30 2.955 6.304 -2.967 1.00 0.00 S ATOM 0 H CYS X 30 5.055 6.610 -0.099 1.00 0.00 H new ATOM 0 HA CYS X 30 5.669 5.663 -2.775 1.00 0.00 H new ATOM 0 HB2 CYS X 30 4.082 7.929 -1.593 1.00 0.00 H new ATOM 0 HB3 CYS X 30 4.609 8.029 -3.261 1.00 0.00 H new ATOM 399 N LYS X 31 7.414 7.210 -3.531 1.00 0.00 N ATOM 400 CA LYS X 31 8.597 7.926 -3.970 1.00 0.00 C ATOM 401 C LYS X 31 8.617 7.876 -5.483 1.00 0.00 C ATOM 402 O LYS X 31 8.355 6.822 -6.065 1.00 0.00 O ATOM 403 CB LYS X 31 9.876 7.306 -3.396 1.00 0.00 C ATOM 404 CG LYS X 31 11.154 7.846 -4.017 1.00 0.00 C ATOM 405 CD LYS X 31 11.391 9.302 -3.657 1.00 0.00 C ATOM 406 CE LYS X 31 12.749 9.771 -4.152 1.00 0.00 C ATOM 407 NZ LYS X 31 13.857 9.012 -3.514 1.00 0.00 N ATOM 0 H LYS X 31 7.041 6.572 -4.235 1.00 0.00 H new ATOM 0 HA LYS X 31 8.561 8.955 -3.614 1.00 0.00 H new ATOM 0 HB2 LYS X 31 9.903 7.483 -2.321 1.00 0.00 H new ATOM 0 HB3 LYS X 31 9.841 6.226 -3.541 1.00 0.00 H new ATOM 0 HG2 LYS X 31 12.001 7.247 -3.682 1.00 0.00 H new ATOM 0 HG3 LYS X 31 11.101 7.745 -5.101 1.00 0.00 H new ATOM 0 HD2 LYS X 31 10.607 9.921 -4.094 1.00 0.00 H new ATOM 0 HD3 LYS X 31 11.331 9.428 -2.576 1.00 0.00 H new ATOM 0 HE2 LYS X 31 12.803 9.653 -5.234 1.00 0.00 H new ATOM 0 HE3 LYS X 31 12.867 10.834 -3.941 1.00 0.00 H new ATOM 0 HZ1 LYS X 31 14.579 9.676 -3.169 1.00 0.00 H new ATOM 0 HZ2 LYS X 31 13.485 8.459 -2.715 1.00 0.00 H new ATOM 0 HZ3 LYS X 31 14.284 8.369 -4.211 1.00 0.00 H new ATOM 421 N ASN X 32 8.876 9.015 -6.113 1.00 0.00 N ATOM 422 CA ASN X 32 8.882 9.112 -7.568 1.00 0.00 C ATOM 423 C ASN X 32 7.474 8.836 -8.098 1.00 0.00 C ATOM 424 O ASN X 32 7.295 8.288 -9.184 1.00 0.00 O ATOM 425 CB ASN X 32 9.892 8.126 -8.179 1.00 0.00 C ATOM 426 CG ASN X 32 10.236 8.444 -9.624 1.00 0.00 C ATOM 427 OD1 ASN X 32 10.769 7.602 -10.349 1.00 0.00 O ATOM 428 ND2 ASN X 32 9.971 9.669 -10.044 1.00 0.00 N ATOM 0 H ASN X 32 9.086 9.891 -5.635 1.00 0.00 H new ATOM 0 HA ASN X 32 9.186 10.118 -7.856 1.00 0.00 H new ATOM 0 HB2 ASN X 32 10.805 8.135 -7.584 1.00 0.00 H new ATOM 0 HB3 ASN X 32 9.485 7.116 -8.122 1.00 0.00 H new ATOM 0 HD21 ASN X 32 10.209 9.944 -10.997 1.00 0.00 H new ATOM 0 HD22 ASN X 32 9.529 10.339 -9.415 1.00 0.00 H new ATOM 435 N LYS X 33 6.478 9.227 -7.296 1.00 0.00 N ATOM 436 CA LYS X 33 5.065 9.041 -7.627 1.00 0.00 C ATOM 437 C LYS X 33 4.726 7.559 -7.784 1.00 0.00 C ATOM 438 O LYS X 33 3.918 7.182 -8.633 1.00 0.00 O ATOM 439 CB LYS X 33 4.681 9.801 -8.906 1.00 0.00 C ATOM 440 CG LYS X 33 4.668 11.313 -8.746 1.00 0.00 C ATOM 441 CD LYS X 33 6.067 11.899 -8.792 1.00 0.00 C ATOM 442 CE LYS X 33 6.236 12.993 -7.757 1.00 0.00 C ATOM 443 NZ LYS X 33 7.559 13.661 -7.866 1.00 0.00 N ATOM 0 H LYS X 33 6.632 9.683 -6.397 1.00 0.00 H new ATOM 0 HA LYS X 33 4.487 9.448 -6.797 1.00 0.00 H new ATOM 0 HB2 LYS X 33 5.381 9.536 -9.698 1.00 0.00 H new ATOM 0 HB3 LYS X 33 3.694 9.472 -9.230 1.00 0.00 H new ATOM 0 HG2 LYS X 33 4.062 11.756 -9.536 1.00 0.00 H new ATOM 0 HG3 LYS X 33 4.196 11.574 -7.799 1.00 0.00 H new ATOM 0 HD2 LYS X 33 6.800 11.112 -8.616 1.00 0.00 H new ATOM 0 HD3 LYS X 33 6.263 12.301 -9.786 1.00 0.00 H new ATOM 0 HE2 LYS X 33 5.445 13.733 -7.879 1.00 0.00 H new ATOM 0 HE3 LYS X 33 6.125 12.569 -6.759 1.00 0.00 H new ATOM 0 HZ1 LYS X 33 7.634 14.402 -7.141 1.00 0.00 H new ATOM 0 HZ2 LYS X 33 8.314 12.960 -7.725 1.00 0.00 H new ATOM 0 HZ3 LYS X 33 7.655 14.088 -8.809 1.00 0.00 H new ATOM 457 N ILE X 34 5.360 6.716 -6.975 1.00 0.00 N ATOM 458 CA ILE X 34 5.138 5.277 -7.044 1.00 0.00 C ATOM 459 C ILE X 34 5.093 4.655 -5.653 1.00 0.00 C ATOM 460 O ILE X 34 5.955 4.929 -4.817 1.00 0.00 O ATOM 461 CB ILE X 34 6.263 4.573 -7.843 1.00 0.00 C ATOM 462 CG1 ILE X 34 6.441 5.219 -9.215 1.00 0.00 C ATOM 463 CG2 ILE X 34 5.963 3.086 -7.996 1.00 0.00 C ATOM 464 CD1 ILE X 34 7.614 4.675 -9.997 1.00 0.00 C ATOM 0 H ILE X 34 6.032 7.005 -6.264 1.00 0.00 H new ATOM 0 HA ILE X 34 4.180 5.136 -7.545 1.00 0.00 H new ATOM 0 HB ILE X 34 7.193 4.686 -7.286 1.00 0.00 H new ATOM 0 HG12 ILE X 34 5.530 5.074 -9.796 1.00 0.00 H new ATOM 0 HG13 ILE X 34 6.569 6.294 -9.086 1.00 0.00 H new ATOM 0 HG21 ILE X 34 6.765 2.609 -8.560 1.00 0.00 H new ATOM 0 HG22 ILE X 34 5.890 2.626 -7.010 1.00 0.00 H new ATOM 0 HG23 ILE X 34 5.020 2.958 -8.527 1.00 0.00 H new ATOM 0 HD11 ILE X 34 7.676 5.182 -10.960 1.00 0.00 H new ATOM 0 HD12 ILE X 34 8.534 4.845 -9.438 1.00 0.00 H new ATOM 0 HD13 ILE X 34 7.479 3.605 -10.158 1.00 0.00 H new ATOM 476 N CYS X 35 4.104 3.797 -5.432 1.00 0.00 N ATOM 477 CA CYS X 35 3.962 3.092 -4.164 1.00 0.00 C ATOM 478 C CYS X 35 5.095 2.069 -4.035 1.00 0.00 C ATOM 479 O CYS X 35 5.121 1.076 -4.762 1.00 0.00 O ATOM 480 CB CYS X 35 2.614 2.352 -4.109 1.00 0.00 C ATOM 481 SG CYS X 35 2.328 1.449 -2.557 1.00 0.00 S ATOM 0 H CYS X 35 3.385 3.572 -6.119 1.00 0.00 H new ATOM 0 HA CYS X 35 4.004 3.815 -3.349 1.00 0.00 H new ATOM 0 HB2 CYS X 35 1.809 3.073 -4.251 1.00 0.00 H new ATOM 0 HB3 CYS X 35 2.563 1.649 -4.941 1.00 0.00 H new ATOM 486 N HIS X 36 6.026 2.298 -3.123 1.00 0.00 N ATOM 487 CA HIS X 36 7.134 1.370 -2.932 1.00 0.00 C ATOM 488 C HIS X 36 6.912 0.551 -1.672 1.00 0.00 C ATOM 489 O HIS X 36 6.792 1.095 -0.577 1.00 0.00 O ATOM 490 CB HIS X 36 8.468 2.114 -2.862 1.00 0.00 C ATOM 491 CG HIS X 36 8.856 2.768 -4.152 1.00 0.00 C ATOM 492 ND1 HIS X 36 9.160 2.065 -5.298 1.00 0.00 N ATOM 493 CD2 HIS X 36 8.982 4.072 -4.474 1.00 0.00 C ATOM 494 CE1 HIS X 36 9.459 2.910 -6.264 1.00 0.00 C ATOM 495 NE2 HIS X 36 9.360 4.136 -5.793 1.00 0.00 N ATOM 0 H HIS X 36 6.039 3.111 -2.507 1.00 0.00 H new ATOM 0 HA HIS X 36 7.173 0.698 -3.789 1.00 0.00 H new ATOM 0 HB2 HIS X 36 8.411 2.873 -2.082 1.00 0.00 H new ATOM 0 HB3 HIS X 36 9.250 1.414 -2.569 1.00 0.00 H new ATOM 0 HD2 HIS X 36 8.816 4.912 -3.815 1.00 0.00 H new ATOM 0 HE1 HIS X 36 9.738 2.642 -7.272 1.00 0.00 H new ATOM 0 HE2 HIS X 36 9.535 4.991 -6.320 1.00 0.00 H new ATOM 504 N CYS X 37 6.832 -0.752 -1.845 1.00 0.00 N ATOM 505 CA CYS X 37 6.591 -1.663 -0.740 1.00 0.00 C ATOM 506 C CYS X 37 7.856 -1.958 0.057 1.00 0.00 C ATOM 507 O CYS X 37 8.923 -2.199 -0.512 1.00 0.00 O ATOM 508 CB CYS X 37 5.989 -2.950 -1.286 1.00 0.00 C ATOM 509 SG CYS X 37 4.373 -2.705 -2.084 1.00 0.00 S ATOM 0 H CYS X 37 6.931 -1.210 -2.751 1.00 0.00 H new ATOM 0 HA CYS X 37 5.896 -1.186 -0.049 1.00 0.00 H new ATOM 0 HB2 CYS X 37 6.679 -3.389 -2.006 1.00 0.00 H new ATOM 0 HB3 CYS X 37 5.880 -3.666 -0.472 1.00 0.00 H new ATOM 514 N ARG X 38 7.728 -1.940 1.378 1.00 0.00 N ATOM 515 CA ARG X 38 8.851 -2.207 2.266 1.00 0.00 C ATOM 516 C ARG X 38 8.973 -3.694 2.580 1.00 0.00 C ATOM 517 O ARG X 38 7.996 -4.332 2.989 1.00 0.00 O ATOM 518 CB ARG X 38 8.710 -1.437 3.578 1.00 0.00 C ATOM 519 CG ARG X 38 8.680 0.072 3.421 1.00 0.00 C ATOM 520 CD ARG X 38 8.944 0.758 4.751 1.00 0.00 C ATOM 521 NE ARG X 38 10.293 0.473 5.237 1.00 0.00 N ATOM 522 CZ ARG X 38 11.386 1.129 4.843 1.00 0.00 C ATOM 523 NH1 ARG X 38 11.281 2.233 4.117 1.00 0.00 N ATOM 524 NH2 ARG X 38 12.583 0.699 5.214 1.00 0.00 N ATOM 0 H ARG X 38 6.851 -1.742 1.860 1.00 0.00 H new ATOM 0 HA ARG X 38 9.749 -1.877 1.744 1.00 0.00 H new ATOM 0 HB2 ARG X 38 7.794 -1.756 4.076 1.00 0.00 H new ATOM 0 HB3 ARG X 38 9.539 -1.705 4.233 1.00 0.00 H new ATOM 0 HG2 ARG X 38 9.429 0.381 2.692 1.00 0.00 H new ATOM 0 HG3 ARG X 38 7.710 0.383 3.033 1.00 0.00 H new ATOM 0 HD2 ARG X 38 8.815 1.835 4.639 1.00 0.00 H new ATOM 0 HD3 ARG X 38 8.212 0.424 5.486 1.00 0.00 H new ATOM 0 HE ARG X 38 10.406 -0.275 5.921 1.00 0.00 H new ATOM 0 HH11 ARG X 38 10.360 2.586 3.856 1.00 0.00 H new ATOM 0 HH12 ARG X 38 12.121 2.729 3.819 1.00 0.00 H new ATOM 0 HH21 ARG X 38 12.668 -0.132 5.800 1.00 0.00 H new ATOM 0 HH22 ARG X 38 13.420 1.199 4.914 1.00 0.00 H new ATOM 538 N ASP X 39 10.186 -4.215 2.412 1.00 0.00 N ATOM 539 CA ASP X 39 10.505 -5.620 2.693 1.00 0.00 C ATOM 540 C ASP X 39 9.504 -6.582 2.044 1.00 0.00 C ATOM 541 O ASP X 39 9.222 -6.470 0.852 1.00 0.00 O ATOM 542 CB ASP X 39 10.600 -5.859 4.209 1.00 0.00 C ATOM 543 CG ASP X 39 11.799 -5.175 4.841 1.00 0.00 C ATOM 544 OD1 ASP X 39 12.667 -4.662 4.098 1.00 0.00 O ATOM 545 OD2 ASP X 39 11.896 -5.166 6.086 1.00 0.00 O ATOM 0 H ASP X 39 10.983 -3.674 2.075 1.00 0.00 H new ATOM 0 HA ASP X 39 11.477 -5.829 2.247 1.00 0.00 H new ATOM 0 HB2 ASP X 39 9.689 -5.498 4.686 1.00 0.00 H new ATOM 0 HB3 ASP X 39 10.657 -6.931 4.400 1.00 0.00 H new ATOM 550 N LYS X 40 8.986 -7.528 2.828 1.00 0.00 N ATOM 551 CA LYS X 40 8.039 -8.527 2.341 1.00 0.00 C ATOM 552 C LYS X 40 7.525 -9.343 3.525 1.00 0.00 C ATOM 553 O LYS X 40 8.214 -9.449 4.538 1.00 0.00 O ATOM 554 CB LYS X 40 8.737 -9.456 1.335 1.00 0.00 C ATOM 555 CG LYS X 40 7.831 -10.494 0.689 1.00 0.00 C ATOM 556 CD LYS X 40 6.952 -9.887 -0.391 1.00 0.00 C ATOM 557 CE LYS X 40 6.167 -10.958 -1.128 1.00 0.00 C ATOM 558 NZ LYS X 40 5.400 -10.403 -2.276 1.00 0.00 N ATOM 0 H LYS X 40 9.212 -7.622 3.818 1.00 0.00 H new ATOM 0 HA LYS X 40 7.204 -8.031 1.846 1.00 0.00 H new ATOM 0 HB2 LYS X 40 9.185 -8.847 0.550 1.00 0.00 H new ATOM 0 HB3 LYS X 40 9.552 -9.972 1.843 1.00 0.00 H new ATOM 0 HG2 LYS X 40 8.440 -11.288 0.257 1.00 0.00 H new ATOM 0 HG3 LYS X 40 7.203 -10.953 1.453 1.00 0.00 H new ATOM 0 HD2 LYS X 40 6.263 -9.171 0.057 1.00 0.00 H new ATOM 0 HD3 LYS X 40 7.570 -9.334 -1.098 1.00 0.00 H new ATOM 0 HE2 LYS X 40 6.852 -11.725 -1.488 1.00 0.00 H new ATOM 0 HE3 LYS X 40 5.480 -11.444 -0.435 1.00 0.00 H new ATOM 0 HZ1 LYS X 40 4.391 -10.629 -2.162 1.00 0.00 H new ATOM 0 HZ2 LYS X 40 5.522 -9.371 -2.308 1.00 0.00 H new ATOM 0 HZ3 LYS X 40 5.750 -10.821 -3.162 1.00 0.00 H new ATOM 572 N PHE X 41 6.328 -9.916 3.402 1.00 0.00 N ATOM 573 CA PHE X 41 5.756 -10.729 4.473 1.00 0.00 C ATOM 574 C PHE X 41 6.666 -11.915 4.779 1.00 0.00 C ATOM 575 O PHE X 41 7.152 -12.552 3.818 1.00 0.00 O ATOM 576 CB PHE X 41 4.368 -11.244 4.081 1.00 0.00 C ATOM 577 CG PHE X 41 3.225 -10.483 4.695 1.00 0.00 C ATOM 578 CD1 PHE X 41 3.260 -9.105 4.798 1.00 0.00 C ATOM 579 CD2 PHE X 41 2.108 -11.157 5.161 1.00 0.00 C ATOM 580 CE1 PHE X 41 2.203 -8.411 5.354 1.00 0.00 C ATOM 581 CE2 PHE X 41 1.049 -10.468 5.720 1.00 0.00 C ATOM 582 CZ PHE X 41 1.097 -9.093 5.815 1.00 0.00 C ATOM 583 OXT PHE X 41 6.902 -12.203 5.970 1.00 0.00 O ATOM 0 H PHE X 41 5.738 -9.832 2.574 1.00 0.00 H new ATOM 0 HA PHE X 41 5.664 -10.102 5.360 1.00 0.00 H new ATOM 0 HB2 PHE X 41 4.273 -11.205 2.996 1.00 0.00 H new ATOM 0 HB3 PHE X 41 4.288 -12.292 4.371 1.00 0.00 H new ATOM 0 HD1 PHE X 41 4.124 -8.565 4.440 1.00 0.00 H new ATOM 0 HD2 PHE X 41 2.065 -12.234 5.086 1.00 0.00 H new ATOM 0 HE1 PHE X 41 2.243 -7.334 5.428 1.00 0.00 H new ATOM 0 HE2 PHE X 41 0.185 -11.005 6.082 1.00 0.00 H new ATOM 0 HZ PHE X 41 0.270 -8.551 6.250 1.00 0.00 H new TER 593 PHE X 41