USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 325 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 SER OG : rot 180:sc= -0.0825 USER MOD Set 1.2: A 44 THR OG1 : rot 122:sc= 0.00478 USER MOD Single : A 2 THR OG1 : rot -23:sc= 0.185 USER MOD Single : A 5 ASN : amide:sc= -0.115 X(o=-0.11,f=-0.12) USER MOD Single : A 9 THR OG1 : rot 147:sc= 1.16 USER MOD Single : A 10 TYR OH : rot 35:sc= 0.123 USER MOD Single : A 11 LYS NZ :NH3+ 156:sc= 1.14 (180deg=0.937) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 62:sc= 0.00654 USER MOD Single : A 19 SER OG : rot -174:sc= -1.46! USER MOD Single : A 23 HIS : no HE2:sc= -3.01! C(o=-3!,f=-5.4!) USER MOD Single : A 25 LYS NZ :NH3+ 178:sc= 1.24 (180deg=1.15) USER MOD Single : A 26 ASN : amide:sc= 0.363 X(o=0.36,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HD1:sc=-0.00834 X(o=-0.0083,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 25 N THR A 2 10.513 9.357 1.598 1.00 0.00 N ATOM 26 CA THR A 2 9.322 8.644 1.240 1.00 0.00 C ATOM 27 C THR A 2 8.262 9.545 0.626 1.00 0.00 C ATOM 28 O THR A 2 8.212 10.748 0.904 1.00 0.00 O ATOM 29 CB THR A 2 8.743 7.915 2.447 1.00 0.00 C ATOM 30 OG1 THR A 2 8.624 8.818 3.568 1.00 0.00 O ATOM 31 CG2 THR A 2 9.609 6.733 2.813 1.00 0.00 C ATOM 0 HA THR A 2 9.614 7.917 0.482 1.00 0.00 H new ATOM 0 HB THR A 2 7.749 7.549 2.188 1.00 0.00 H new ATOM 0 HG1 THR A 2 9.250 9.563 3.456 1.00 0.00 H new ATOM 0 HG21 THR A 2 9.182 6.223 3.677 1.00 0.00 H new ATOM 0 HG22 THR A 2 9.657 6.043 1.971 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.614 7.079 3.056 1.00 0.00 H new ATOM 39 N CYS A 3 7.464 8.962 -0.209 1.00 0.00 N ATOM 40 CA CYS A 3 6.319 9.584 -0.815 1.00 0.00 C ATOM 41 C CYS A 3 5.216 8.558 -0.848 1.00 0.00 C ATOM 42 O CYS A 3 5.494 7.363 -0.904 1.00 0.00 O ATOM 43 CB CYS A 3 6.660 10.097 -2.219 1.00 0.00 C ATOM 44 SG CYS A 3 7.671 8.955 -3.220 1.00 0.00 S ATOM 0 H CYS A 3 7.594 7.994 -0.504 1.00 0.00 H new ATOM 0 HA CYS A 3 5.999 10.453 -0.240 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.732 10.302 -2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.190 11.045 -2.126 1.00 0.00 H new ATOM 49 N GLU A 4 3.993 8.975 -0.759 1.00 0.00 N ATOM 50 CA GLU A 4 2.909 8.037 -0.724 1.00 0.00 C ATOM 51 C GLU A 4 2.091 8.166 -1.985 1.00 0.00 C ATOM 52 O GLU A 4 1.677 9.260 -2.354 1.00 0.00 O ATOM 53 CB GLU A 4 2.082 8.253 0.538 1.00 0.00 C ATOM 54 CG GLU A 4 0.949 7.273 0.730 1.00 0.00 C ATOM 55 CD GLU A 4 0.287 7.453 2.060 1.00 0.00 C ATOM 56 OE1 GLU A 4 0.381 6.552 2.915 1.00 0.00 O ATOM 57 OE2 GLU A 4 -0.288 8.531 2.312 1.00 0.00 O ATOM 0 H GLU A 4 3.717 9.956 -0.709 1.00 0.00 H new ATOM 0 HA GLU A 4 3.290 7.016 -0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 4 2.743 8.196 1.403 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.671 9.262 0.517 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.214 7.405 -0.064 1.00 0.00 H new ATOM 0 HG3 GLU A 4 1.329 6.255 0.647 1.00 0.00 H new ATOM 64 N ASN A 5 1.885 7.067 -2.652 1.00 0.00 N ATOM 65 CA ASN A 5 1.191 7.059 -3.917 1.00 0.00 C ATOM 66 C ASN A 5 0.334 5.813 -3.980 1.00 0.00 C ATOM 67 O ASN A 5 0.554 4.879 -3.196 1.00 0.00 O ATOM 68 CB ASN A 5 2.235 7.092 -5.067 1.00 0.00 C ATOM 69 CG ASN A 5 1.636 7.194 -6.464 1.00 0.00 C ATOM 70 OD1 ASN A 5 1.362 8.291 -6.955 1.00 0.00 O ATOM 71 ND2 ASN A 5 1.476 6.077 -7.132 1.00 0.00 N ATOM 0 H ASN A 5 2.192 6.147 -2.337 1.00 0.00 H new ATOM 0 HA ASN A 5 0.547 7.933 -4.021 1.00 0.00 H new ATOM 0 HB2 ASN A 5 2.903 7.939 -4.910 1.00 0.00 H new ATOM 0 HB3 ASN A 5 2.845 6.190 -5.012 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.116 6.100 -8.086 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.712 5.185 -6.698 1.00 0.00 H new ATOM 78 N LEU A 6 -0.657 5.813 -4.850 1.00 0.00 N ATOM 79 CA LEU A 6 -1.532 4.671 -5.040 1.00 0.00 C ATOM 80 C LEU A 6 -0.776 3.416 -5.396 1.00 0.00 C ATOM 81 O LEU A 6 0.181 3.447 -6.184 1.00 0.00 O ATOM 82 CB LEU A 6 -2.585 4.954 -6.113 1.00 0.00 C ATOM 83 CG LEU A 6 -3.748 5.832 -5.690 1.00 0.00 C ATOM 84 CD1 LEU A 6 -4.649 6.128 -6.866 1.00 0.00 C ATOM 85 CD2 LEU A 6 -4.539 5.128 -4.627 1.00 0.00 C ATOM 0 H LEU A 6 -0.880 6.609 -5.448 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.026 4.505 -4.083 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.091 5.425 -6.963 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.983 4.002 -6.463 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.354 6.772 -5.305 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.476 6.759 -6.541 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.080 6.645 -7.639 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.041 5.194 -7.268 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -5.376 5.756 -4.320 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.918 4.185 -5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.899 4.931 -3.767 1.00 0.00 H new ATOM 97 N ALA A 7 -1.185 2.335 -4.798 1.00 0.00 N ATOM 98 CA ALA A 7 -0.638 1.038 -5.085 1.00 0.00 C ATOM 99 C ALA A 7 -1.020 0.657 -6.501 1.00 0.00 C ATOM 100 O ALA A 7 -2.185 0.796 -6.891 1.00 0.00 O ATOM 101 CB ALA A 7 -1.180 0.036 -4.100 1.00 0.00 C ATOM 0 H ALA A 7 -1.917 2.328 -4.088 1.00 0.00 H new ATOM 0 HA ALA A 7 0.448 1.053 -4.997 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.765 -0.948 -4.317 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.901 0.332 -3.089 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.266 -0.002 -4.180 1.00 0.00 H new ATOM 107 N ASP A 8 -0.060 0.212 -7.264 1.00 0.00 N ATOM 108 CA ASP A 8 -0.283 -0.088 -8.664 1.00 0.00 C ATOM 109 C ASP A 8 -0.835 -1.477 -8.871 1.00 0.00 C ATOM 110 O ASP A 8 -1.841 -1.657 -9.560 1.00 0.00 O ATOM 111 CB ASP A 8 0.988 0.108 -9.502 1.00 0.00 C ATOM 112 CG ASP A 8 1.438 1.551 -9.594 1.00 0.00 C ATOM 113 OD1 ASP A 8 0.744 2.374 -10.229 1.00 0.00 O ATOM 114 OD2 ASP A 8 2.533 1.891 -9.081 1.00 0.00 O ATOM 0 H ASP A 8 0.894 0.046 -6.943 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.032 0.625 -9.008 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.793 -0.488 -9.071 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.812 -0.274 -10.508 1.00 0.00 H new ATOM 119 N THR A 9 -0.212 -2.470 -8.285 1.00 0.00 N ATOM 120 CA THR A 9 -0.659 -3.819 -8.454 1.00 0.00 C ATOM 121 C THR A 9 -1.915 -4.085 -7.619 1.00 0.00 C ATOM 122 O THR A 9 -2.746 -4.953 -7.965 1.00 0.00 O ATOM 123 CB THR A 9 0.457 -4.786 -8.082 1.00 0.00 C ATOM 124 OG1 THR A 9 1.646 -4.380 -8.767 1.00 0.00 O ATOM 125 CG2 THR A 9 0.119 -6.193 -8.496 1.00 0.00 C ATOM 0 H THR A 9 0.607 -2.363 -7.687 1.00 0.00 H new ATOM 0 HA THR A 9 -0.919 -3.974 -9.501 1.00 0.00 H new ATOM 0 HB THR A 9 0.594 -4.769 -7.001 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.429 -4.586 -8.214 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.935 -6.860 -8.217 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.796 -6.510 -7.996 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.027 -6.230 -9.576 1.00 0.00 H new ATOM 133 N TYR A 10 -2.092 -3.321 -6.560 1.00 0.00 N ATOM 134 CA TYR A 10 -3.251 -3.491 -5.732 1.00 0.00 C ATOM 135 C TYR A 10 -4.424 -2.741 -6.341 1.00 0.00 C ATOM 136 O TYR A 10 -4.696 -1.578 -6.017 1.00 0.00 O ATOM 137 CB TYR A 10 -3.009 -3.066 -4.271 1.00 0.00 C ATOM 138 CG TYR A 10 -4.132 -3.455 -3.311 1.00 0.00 C ATOM 139 CD1 TYR A 10 -5.294 -2.707 -3.226 1.00 0.00 C ATOM 140 CD2 TYR A 10 -4.016 -4.570 -2.493 1.00 0.00 C ATOM 141 CE1 TYR A 10 -6.308 -3.052 -2.369 1.00 0.00 C ATOM 142 CE2 TYR A 10 -5.030 -4.924 -1.624 1.00 0.00 C ATOM 143 CZ TYR A 10 -6.175 -4.159 -1.569 1.00 0.00 C ATOM 144 OH TYR A 10 -7.195 -4.510 -0.722 1.00 0.00 O ATOM 0 H TYR A 10 -1.451 -2.586 -6.261 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.483 -4.556 -5.696 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.078 -3.514 -3.924 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.875 -1.985 -4.236 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.405 -1.832 -3.849 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -3.119 -5.170 -2.536 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.207 -2.455 -2.324 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.926 -5.794 -0.992 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.055 -4.301 -1.142 1.00 0.00 H new ATOM 154 N LYS A 11 -5.019 -3.353 -7.315 1.00 0.00 N ATOM 155 CA LYS A 11 -6.217 -2.853 -7.892 1.00 0.00 C ATOM 156 C LYS A 11 -7.377 -3.450 -7.148 1.00 0.00 C ATOM 157 O LYS A 11 -7.604 -4.667 -7.212 1.00 0.00 O ATOM 158 CB LYS A 11 -6.283 -3.245 -9.348 1.00 0.00 C ATOM 159 CG LYS A 11 -5.132 -2.717 -10.158 1.00 0.00 C ATOM 160 CD LYS A 11 -5.143 -3.314 -11.530 1.00 0.00 C ATOM 161 CE LYS A 11 -3.998 -2.811 -12.366 1.00 0.00 C ATOM 162 NZ LYS A 11 -2.679 -3.016 -11.734 1.00 0.00 N ATOM 0 H LYS A 11 -4.681 -4.220 -7.733 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.246 -1.766 -7.824 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.303 -4.332 -9.424 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.217 -2.878 -9.774 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.195 -1.631 -10.226 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.191 -2.951 -9.660 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.089 -4.400 -11.455 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.085 -3.076 -12.023 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.013 -3.316 -13.332 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.139 -1.748 -12.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.943 -3.041 -12.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.485 -2.235 -11.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.680 -3.916 -11.213 1.00 0.00 H new ATOM 176 N GLY A 12 -8.034 -2.647 -6.385 1.00 0.00 N ATOM 177 CA GLY A 12 -9.172 -3.096 -5.671 1.00 0.00 C ATOM 178 C GLY A 12 -9.378 -2.284 -4.435 1.00 0.00 C ATOM 179 O GLY A 12 -8.545 -1.416 -4.124 1.00 0.00 O ATOM 0 H GLY A 12 -7.797 -1.666 -6.240 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.055 -3.029 -6.307 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.049 -4.146 -5.405 1.00 0.00 H new ATOM 183 N PRO A 13 -10.488 -2.476 -3.740 1.00 0.00 N ATOM 184 CA PRO A 13 -10.744 -1.816 -2.492 1.00 0.00 C ATOM 185 C PRO A 13 -10.084 -2.564 -1.336 1.00 0.00 C ATOM 186 O PRO A 13 -9.823 -3.775 -1.407 1.00 0.00 O ATOM 187 CB PRO A 13 -12.282 -1.857 -2.352 1.00 0.00 C ATOM 188 CG PRO A 13 -12.779 -2.571 -3.573 1.00 0.00 C ATOM 189 CD PRO A 13 -11.610 -3.331 -4.117 1.00 0.00 C ATOM 0 HA PRO A 13 -10.344 -0.802 -2.469 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -12.579 -2.381 -1.443 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.697 -0.851 -2.290 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.599 -3.244 -3.323 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -13.160 -1.864 -4.309 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.530 -4.325 -3.678 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.677 -3.464 -5.197 1.00 0.00 H new ATOM 197 N CYS A 14 -9.782 -1.852 -0.318 1.00 0.00 N ATOM 198 CA CYS A 14 -9.194 -2.410 0.851 1.00 0.00 C ATOM 199 C CYS A 14 -10.258 -2.866 1.817 1.00 0.00 C ATOM 200 O CYS A 14 -11.042 -2.053 2.336 1.00 0.00 O ATOM 201 CB CYS A 14 -8.286 -1.401 1.523 1.00 0.00 C ATOM 202 SG CYS A 14 -7.669 -1.951 3.139 1.00 0.00 S ATOM 0 H CYS A 14 -9.937 -0.845 -0.267 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.600 -3.274 0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.438 -1.194 0.870 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -8.827 -0.463 1.649 1.00 0.00 H new ATOM 207 N PHE A 15 -10.317 -4.152 2.027 1.00 0.00 N ATOM 208 CA PHE A 15 -11.224 -4.727 2.986 1.00 0.00 C ATOM 209 C PHE A 15 -10.452 -5.041 4.248 1.00 0.00 C ATOM 210 O PHE A 15 -10.929 -4.827 5.363 1.00 0.00 O ATOM 211 CB PHE A 15 -11.871 -5.997 2.427 1.00 0.00 C ATOM 212 CG PHE A 15 -12.608 -5.762 1.144 1.00 0.00 C ATOM 213 CD1 PHE A 15 -12.056 -6.144 -0.067 1.00 0.00 C ATOM 214 CD2 PHE A 15 -13.841 -5.139 1.146 1.00 0.00 C ATOM 215 CE1 PHE A 15 -12.721 -5.907 -1.246 1.00 0.00 C ATOM 216 CE2 PHE A 15 -14.512 -4.904 -0.030 1.00 0.00 C ATOM 217 CZ PHE A 15 -13.953 -5.286 -1.229 1.00 0.00 C ATOM 0 H PHE A 15 -9.737 -4.834 1.538 1.00 0.00 H new ATOM 0 HA PHE A 15 -12.022 -4.018 3.205 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -11.100 -6.750 2.264 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -12.561 -6.403 3.167 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -11.093 -6.633 -0.085 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -14.283 -4.833 2.083 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -12.280 -6.207 -2.185 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -15.477 -4.420 -0.014 1.00 0.00 H new ATOM 0 HZ PHE A 15 -14.478 -5.100 -2.154 1.00 0.00 H new ATOM 227 N THR A 16 -9.247 -5.515 4.064 1.00 0.00 N ATOM 228 CA THR A 16 -8.379 -5.835 5.148 1.00 0.00 C ATOM 229 C THR A 16 -7.113 -4.987 4.997 1.00 0.00 C ATOM 230 O THR A 16 -6.341 -5.175 4.049 1.00 0.00 O ATOM 231 CB THR A 16 -8.011 -7.326 5.104 1.00 0.00 C ATOM 232 OG1 THR A 16 -9.201 -8.115 4.845 1.00 0.00 O ATOM 233 CG2 THR A 16 -7.388 -7.771 6.426 1.00 0.00 C ATOM 0 H THR A 16 -8.844 -5.689 3.143 1.00 0.00 H new ATOM 0 HA THR A 16 -8.869 -5.629 6.100 1.00 0.00 H new ATOM 0 HB THR A 16 -7.284 -7.477 4.306 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.963 -9.065 4.816 1.00 0.00 H new ATOM 0 HG21 THR A 16 -7.136 -8.830 6.371 1.00 0.00 H new ATOM 0 HG22 THR A 16 -6.484 -7.192 6.615 1.00 0.00 H new ATOM 0 HG23 THR A 16 -8.099 -7.609 7.236 1.00 0.00 H new ATOM 241 N THR A 17 -6.927 -4.050 5.897 1.00 0.00 N ATOM 242 CA THR A 17 -5.805 -3.129 5.847 1.00 0.00 C ATOM 243 C THR A 17 -4.444 -3.870 5.896 1.00 0.00 C ATOM 244 O THR A 17 -3.479 -3.466 5.232 1.00 0.00 O ATOM 245 CB THR A 17 -5.927 -2.027 6.954 1.00 0.00 C ATOM 246 OG1 THR A 17 -4.860 -1.084 6.868 1.00 0.00 O ATOM 247 CG2 THR A 17 -5.954 -2.632 8.342 1.00 0.00 C ATOM 0 H THR A 17 -7.550 -3.901 6.690 1.00 0.00 H new ATOM 0 HA THR A 17 -5.839 -2.620 4.884 1.00 0.00 H new ATOM 0 HB THR A 17 -6.871 -1.511 6.779 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.895 -0.628 6.001 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.039 -1.838 9.084 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.808 -3.303 8.430 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.034 -3.191 8.513 1.00 0.00 H new ATOM 255 N GLY A 18 -4.399 -4.987 6.627 1.00 0.00 N ATOM 256 CA GLY A 18 -3.204 -5.794 6.703 1.00 0.00 C ATOM 257 C GLY A 18 -2.825 -6.375 5.360 1.00 0.00 C ATOM 258 O GLY A 18 -1.644 -6.464 5.038 1.00 0.00 O ATOM 0 H GLY A 18 -5.184 -5.344 7.171 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.381 -5.188 7.081 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.358 -6.603 7.417 1.00 0.00 H new ATOM 262 N SER A 19 -3.831 -6.730 4.564 1.00 0.00 N ATOM 263 CA SER A 19 -3.626 -7.275 3.232 1.00 0.00 C ATOM 264 C SER A 19 -3.005 -6.208 2.332 1.00 0.00 C ATOM 265 O SER A 19 -2.066 -6.473 1.581 1.00 0.00 O ATOM 266 CB SER A 19 -4.972 -7.728 2.657 1.00 0.00 C ATOM 267 OG SER A 19 -5.629 -8.627 3.543 1.00 0.00 O ATOM 0 H SER A 19 -4.812 -6.646 4.829 1.00 0.00 H new ATOM 0 HA SER A 19 -2.952 -8.130 3.285 1.00 0.00 H new ATOM 0 HB2 SER A 19 -5.606 -6.859 2.479 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.815 -8.212 1.693 1.00 0.00 H new ATOM 0 HG SER A 19 -6.439 -8.975 3.115 1.00 0.00 H new ATOM 273 N CYS A 20 -3.521 -5.004 2.459 1.00 0.00 N ATOM 274 CA CYS A 20 -3.053 -3.855 1.711 1.00 0.00 C ATOM 275 C CYS A 20 -1.598 -3.545 2.074 1.00 0.00 C ATOM 276 O CYS A 20 -0.723 -3.415 1.193 1.00 0.00 O ATOM 277 CB CYS A 20 -3.958 -2.665 2.026 1.00 0.00 C ATOM 278 SG CYS A 20 -3.434 -1.092 1.310 1.00 0.00 S ATOM 0 H CYS A 20 -4.290 -4.792 3.095 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.092 -4.065 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -4.964 -2.890 1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.019 -2.551 3.108 1.00 0.00 H new ATOM 283 N ASP A 21 -1.333 -3.486 3.372 1.00 0.00 N ATOM 284 CA ASP A 21 0.005 -3.222 3.882 1.00 0.00 C ATOM 285 C ASP A 21 0.977 -4.313 3.458 1.00 0.00 C ATOM 286 O ASP A 21 2.136 -4.039 3.104 1.00 0.00 O ATOM 287 CB ASP A 21 -0.024 -3.094 5.405 1.00 0.00 C ATOM 288 CG ASP A 21 1.347 -2.849 5.998 1.00 0.00 C ATOM 289 OD1 ASP A 21 1.956 -3.799 6.533 1.00 0.00 O ATOM 290 OD2 ASP A 21 1.837 -1.692 5.943 1.00 0.00 O ATOM 0 H ASP A 21 -2.037 -3.619 4.098 1.00 0.00 H new ATOM 0 HA ASP A 21 0.351 -2.280 3.457 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -0.687 -2.275 5.684 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -0.443 -4.004 5.834 1.00 0.00 H new ATOM 295 N ASP A 22 0.491 -5.541 3.453 1.00 0.00 N ATOM 296 CA ASP A 22 1.292 -6.688 3.068 1.00 0.00 C ATOM 297 C ASP A 22 1.676 -6.599 1.618 1.00 0.00 C ATOM 298 O ASP A 22 2.855 -6.688 1.288 1.00 0.00 O ATOM 299 CB ASP A 22 0.553 -8.001 3.310 1.00 0.00 C ATOM 300 CG ASP A 22 1.443 -9.205 3.091 1.00 0.00 C ATOM 301 OD1 ASP A 22 1.553 -9.699 1.950 1.00 0.00 O ATOM 302 OD2 ASP A 22 2.042 -9.675 4.078 1.00 0.00 O ATOM 0 H ASP A 22 -0.468 -5.771 3.715 1.00 0.00 H new ATOM 0 HA ASP A 22 2.188 -6.676 3.689 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.167 -8.017 4.329 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.307 -8.061 2.643 1.00 0.00 H new ATOM 307 N HIS A 23 0.687 -6.376 0.773 1.00 0.00 N ATOM 308 CA HIS A 23 0.877 -6.307 -0.660 1.00 0.00 C ATOM 309 C HIS A 23 1.850 -5.193 -1.026 1.00 0.00 C ATOM 310 O HIS A 23 2.840 -5.431 -1.727 1.00 0.00 O ATOM 311 CB HIS A 23 -0.481 -6.115 -1.358 1.00 0.00 C ATOM 312 CG HIS A 23 -0.428 -6.120 -2.860 1.00 0.00 C ATOM 313 ND1 HIS A 23 -0.634 -7.239 -3.631 1.00 0.00 N ATOM 314 CD2 HIS A 23 -0.228 -5.106 -3.726 1.00 0.00 C ATOM 315 CE1 HIS A 23 -0.565 -6.880 -4.910 1.00 0.00 C ATOM 316 NE2 HIS A 23 -0.317 -5.592 -5.024 1.00 0.00 N ATOM 0 H HIS A 23 -0.280 -6.237 1.067 1.00 0.00 H new ATOM 0 HA HIS A 23 1.312 -7.245 -1.004 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -1.156 -6.905 -1.030 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.912 -5.170 -1.028 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -0.809 -8.182 -3.283 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.030 -4.080 -3.454 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.695 -7.555 -5.743 1.00 0.00 H new ATOM 324 N CYS A 24 1.601 -4.003 -0.520 1.00 0.00 N ATOM 325 CA CYS A 24 2.449 -2.875 -0.821 1.00 0.00 C ATOM 326 C CYS A 24 3.872 -3.046 -0.314 1.00 0.00 C ATOM 327 O CYS A 24 4.813 -2.812 -1.043 1.00 0.00 O ATOM 328 CB CYS A 24 1.847 -1.563 -0.337 1.00 0.00 C ATOM 329 SG CYS A 24 0.332 -1.097 -1.222 1.00 0.00 S ATOM 0 H CYS A 24 0.819 -3.795 0.101 1.00 0.00 H new ATOM 0 HA CYS A 24 2.509 -2.834 -1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.627 -1.643 0.728 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.585 -0.769 -0.451 1.00 0.00 H new ATOM 334 N LYS A 25 4.043 -3.495 0.899 1.00 0.00 N ATOM 335 CA LYS A 25 5.355 -3.612 1.443 1.00 0.00 C ATOM 336 C LYS A 25 6.117 -4.859 0.950 1.00 0.00 C ATOM 337 O LYS A 25 7.322 -4.798 0.717 1.00 0.00 O ATOM 338 CB LYS A 25 5.307 -3.450 2.971 1.00 0.00 C ATOM 339 CG LYS A 25 6.252 -4.324 3.756 1.00 0.00 C ATOM 340 CD LYS A 25 6.373 -3.874 5.216 1.00 0.00 C ATOM 341 CE LYS A 25 5.017 -3.717 5.901 1.00 0.00 C ATOM 342 NZ LYS A 25 4.247 -4.980 5.979 1.00 0.00 N ATOM 0 H LYS A 25 3.289 -3.783 1.523 1.00 0.00 H new ATOM 0 HA LYS A 25 5.960 -2.792 1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.520 -2.409 3.213 1.00 0.00 H new ATOM 0 HB3 LYS A 25 4.290 -3.654 3.307 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.903 -5.356 3.723 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.236 -4.305 3.288 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.971 -4.600 5.767 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.907 -2.925 5.256 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.170 -3.331 6.909 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.429 -2.975 5.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.354 -4.811 6.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.042 -5.322 5.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.804 -5.695 6.490 1.00 0.00 H new ATOM 356 N ASN A 26 5.424 -5.961 0.748 1.00 0.00 N ATOM 357 CA ASN A 26 6.092 -7.197 0.327 1.00 0.00 C ATOM 358 C ASN A 26 6.169 -7.346 -1.176 1.00 0.00 C ATOM 359 O ASN A 26 7.255 -7.388 -1.736 1.00 0.00 O ATOM 360 CB ASN A 26 5.452 -8.455 0.936 1.00 0.00 C ATOM 361 CG ASN A 26 5.659 -8.596 2.426 1.00 0.00 C ATOM 362 OD1 ASN A 26 6.650 -9.181 2.876 1.00 0.00 O ATOM 363 ND2 ASN A 26 4.725 -8.111 3.196 1.00 0.00 N ATOM 0 H ASN A 26 4.413 -6.037 0.864 1.00 0.00 H new ATOM 0 HA ASN A 26 7.108 -7.105 0.711 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.382 -8.441 0.729 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.862 -9.334 0.439 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.797 -8.208 4.209 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.922 -7.634 2.786 1.00 0.00 H new ATOM 370 N LYS A 27 5.025 -7.390 -1.835 1.00 0.00 N ATOM 371 CA LYS A 27 4.992 -7.660 -3.267 1.00 0.00 C ATOM 372 C LYS A 27 5.411 -6.438 -4.072 1.00 0.00 C ATOM 373 O LYS A 27 6.203 -6.541 -5.014 1.00 0.00 O ATOM 374 CB LYS A 27 3.603 -8.160 -3.710 1.00 0.00 C ATOM 375 CG LYS A 27 3.559 -8.685 -5.145 1.00 0.00 C ATOM 376 CD LYS A 27 4.499 -9.874 -5.302 1.00 0.00 C ATOM 377 CE LYS A 27 4.515 -10.422 -6.713 1.00 0.00 C ATOM 378 NZ LYS A 27 5.440 -11.569 -6.833 1.00 0.00 N ATOM 0 H LYS A 27 4.110 -7.244 -1.408 1.00 0.00 H new ATOM 0 HA LYS A 27 5.713 -8.453 -3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.281 -8.952 -3.034 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.886 -7.345 -3.610 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.541 -8.981 -5.400 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.844 -7.893 -5.838 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.509 -9.574 -5.022 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.198 -10.663 -4.613 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.509 -10.732 -6.997 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.814 -9.637 -7.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.429 -11.923 -7.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.403 -11.265 -6.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.139 -12.327 -6.187 1.00 0.00 H new ATOM 392 N GLU A 28 4.903 -5.289 -3.691 1.00 0.00 N ATOM 393 CA GLU A 28 5.238 -4.042 -4.367 1.00 0.00 C ATOM 394 C GLU A 28 6.591 -3.533 -3.915 1.00 0.00 C ATOM 395 O GLU A 28 7.161 -2.632 -4.545 1.00 0.00 O ATOM 396 CB GLU A 28 4.174 -2.984 -4.097 1.00 0.00 C ATOM 397 CG GLU A 28 2.807 -3.321 -4.648 1.00 0.00 C ATOM 398 CD GLU A 28 2.765 -3.245 -6.147 1.00 0.00 C ATOM 399 OE1 GLU A 28 3.421 -4.063 -6.833 1.00 0.00 O ATOM 400 OE2 GLU A 28 2.061 -2.366 -6.685 1.00 0.00 O ATOM 0 H GLU A 28 4.252 -5.184 -2.913 1.00 0.00 H new ATOM 0 HA GLU A 28 5.277 -4.241 -5.438 1.00 0.00 H new ATOM 0 HB2 GLU A 28 4.092 -2.835 -3.020 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.503 -2.037 -4.526 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.526 -4.325 -4.329 1.00 0.00 H new ATOM 0 HG3 GLU A 28 2.070 -2.635 -4.230 1.00 0.00 H new ATOM 407 N HIS A 29 7.098 -4.122 -2.824 1.00 0.00 N ATOM 408 CA HIS A 29 8.374 -3.745 -2.211 1.00 0.00 C ATOM 409 C HIS A 29 8.425 -2.286 -1.818 1.00 0.00 C ATOM 410 O HIS A 29 9.423 -1.595 -2.037 1.00 0.00 O ATOM 411 CB HIS A 29 9.587 -4.144 -3.066 1.00 0.00 C ATOM 412 CG HIS A 29 10.003 -5.569 -2.892 1.00 0.00 C ATOM 413 ND1 HIS A 29 10.001 -6.513 -3.893 1.00 0.00 N ATOM 414 CD2 HIS A 29 10.500 -6.192 -1.796 1.00 0.00 C ATOM 415 CE1 HIS A 29 10.485 -7.653 -3.389 1.00 0.00 C ATOM 416 NE2 HIS A 29 10.804 -7.509 -2.117 1.00 0.00 N ATOM 0 H HIS A 29 6.625 -4.884 -2.337 1.00 0.00 H new ATOM 0 HA HIS A 29 8.436 -4.323 -1.289 1.00 0.00 H new ATOM 0 HB2 HIS A 29 9.353 -3.969 -4.116 1.00 0.00 H new ATOM 0 HB3 HIS A 29 10.427 -3.496 -2.814 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.638 -5.737 -0.826 1.00 0.00 H new ATOM 0 HE1 HIS A 29 10.600 -8.570 -3.949 1.00 0.00 H new ATOM 0 HE2 HIS A 29 11.194 -8.219 -1.497 1.00 0.00 H new ATOM 424 N LEU A 30 7.358 -1.823 -1.236 1.00 0.00 N ATOM 425 CA LEU A 30 7.295 -0.481 -0.749 1.00 0.00 C ATOM 426 C LEU A 30 7.508 -0.500 0.766 1.00 0.00 C ATOM 427 O LEU A 30 7.743 -1.566 1.345 1.00 0.00 O ATOM 428 CB LEU A 30 5.957 0.175 -1.121 1.00 0.00 C ATOM 429 CG LEU A 30 5.593 0.163 -2.617 1.00 0.00 C ATOM 430 CD1 LEU A 30 4.313 0.935 -2.872 1.00 0.00 C ATOM 431 CD2 LEU A 30 6.735 0.692 -3.481 1.00 0.00 C ATOM 0 H LEU A 30 6.508 -2.367 -1.087 1.00 0.00 H new ATOM 0 HA LEU A 30 8.079 0.117 -1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.163 -0.328 -0.570 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.975 1.210 -0.780 1.00 0.00 H new ATOM 0 HG LEU A 30 5.424 -0.875 -2.903 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.079 0.910 -3.936 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.496 0.481 -2.311 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.442 1.969 -2.553 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.439 0.667 -4.530 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.964 1.718 -3.193 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.618 0.069 -3.338 1.00 0.00 H new ATOM 443 N ARG A 31 7.426 0.641 1.393 1.00 0.00 N ATOM 444 CA ARG A 31 7.663 0.756 2.820 1.00 0.00 C ATOM 445 C ARG A 31 6.443 0.342 3.648 1.00 0.00 C ATOM 446 O ARG A 31 6.563 -0.455 4.586 1.00 0.00 O ATOM 447 CB ARG A 31 8.110 2.185 3.165 1.00 0.00 C ATOM 448 CG ARG A 31 8.131 2.504 4.652 1.00 0.00 C ATOM 449 CD ARG A 31 8.623 3.910 4.897 1.00 0.00 C ATOM 450 NE ARG A 31 8.310 4.375 6.248 1.00 0.00 N ATOM 451 CZ ARG A 31 8.903 5.393 6.880 1.00 0.00 C ATOM 452 NH1 ARG A 31 10.037 5.900 6.417 1.00 0.00 N ATOM 453 NH2 ARG A 31 8.380 5.860 8.003 1.00 0.00 N ATOM 0 H ARG A 31 7.193 1.523 0.936 1.00 0.00 H new ATOM 0 HA ARG A 31 8.462 0.062 3.081 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.108 2.347 2.759 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.445 2.889 2.666 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.130 2.388 5.067 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.775 1.794 5.171 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.701 3.949 4.742 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.172 4.584 4.169 1.00 0.00 H new ATOM 0 HE ARG A 31 7.575 3.879 6.752 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.462 5.513 5.574 1.00 0.00 H new ATOM 0 HH12 ARG A 31 10.485 6.677 6.904 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.529 5.443 8.381 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.828 6.636 8.490 1.00 0.00 H new ATOM 467 N SER A 32 5.289 0.868 3.307 1.00 0.00 N ATOM 468 CA SER A 32 4.078 0.589 4.053 1.00 0.00 C ATOM 469 C SER A 32 2.874 0.774 3.142 1.00 0.00 C ATOM 470 O SER A 32 2.996 1.413 2.091 1.00 0.00 O ATOM 471 CB SER A 32 4.002 1.534 5.271 1.00 0.00 C ATOM 472 OG SER A 32 4.084 2.906 4.870 1.00 0.00 O ATOM 0 H SER A 32 5.161 1.496 2.513 1.00 0.00 H new ATOM 0 HA SER A 32 4.084 -0.440 4.413 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.069 1.365 5.808 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.813 1.306 5.962 1.00 0.00 H new ATOM 0 HG SER A 32 4.032 3.482 5.661 1.00 0.00 H new ATOM 478 N GLY A 33 1.737 0.234 3.523 1.00 0.00 N ATOM 479 CA GLY A 33 0.547 0.374 2.720 1.00 0.00 C ATOM 480 C GLY A 33 -0.659 0.595 3.578 1.00 0.00 C ATOM 481 O GLY A 33 -0.865 -0.126 4.562 1.00 0.00 O ATOM 0 H GLY A 33 1.614 -0.304 4.381 1.00 0.00 H new ATOM 0 HA2 GLY A 33 0.666 1.211 2.031 1.00 0.00 H new ATOM 0 HA3 GLY A 33 0.407 -0.521 2.113 1.00 0.00 H new ATOM 485 N ARG A 34 -1.440 1.584 3.262 1.00 0.00 N ATOM 486 CA ARG A 34 -2.590 1.874 4.061 1.00 0.00 C ATOM 487 C ARG A 34 -3.791 2.191 3.197 1.00 0.00 C ATOM 488 O ARG A 34 -3.670 2.674 2.062 1.00 0.00 O ATOM 489 CB ARG A 34 -2.308 3.002 5.053 1.00 0.00 C ATOM 490 CG ARG A 34 -1.943 4.312 4.408 1.00 0.00 C ATOM 491 CD ARG A 34 -1.704 5.395 5.438 1.00 0.00 C ATOM 492 NE ARG A 34 -1.485 6.683 4.797 1.00 0.00 N ATOM 493 CZ ARG A 34 -2.022 7.843 5.174 1.00 0.00 C ATOM 494 NH1 ARG A 34 -2.824 7.911 6.235 1.00 0.00 N ATOM 495 NH2 ARG A 34 -1.760 8.927 4.479 1.00 0.00 N ATOM 0 H ARG A 34 -1.302 2.200 2.461 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.824 0.980 4.638 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.189 3.150 5.678 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.496 2.696 5.713 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.047 4.182 3.802 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.742 4.621 3.734 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -2.560 5.459 6.109 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.839 5.137 6.049 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.865 6.699 3.987 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -3.034 7.069 6.770 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -3.228 8.806 6.512 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -1.152 8.874 3.662 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.165 9.821 4.757 1.00 0.00 H new ATOM 509 N CYS A 35 -4.921 1.941 3.737 1.00 0.00 N ATOM 510 CA CYS A 35 -6.162 2.116 3.065 1.00 0.00 C ATOM 511 C CYS A 35 -6.703 3.477 3.415 1.00 0.00 C ATOM 512 O CYS A 35 -6.719 3.871 4.590 1.00 0.00 O ATOM 513 CB CYS A 35 -7.095 1.021 3.535 1.00 0.00 C ATOM 514 SG CYS A 35 -6.256 -0.597 3.610 1.00 0.00 S ATOM 0 H CYS A 35 -5.018 1.597 4.692 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.052 2.055 1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.485 1.274 4.521 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -7.949 0.957 2.861 1.00 0.00 H new ATOM 519 N ARG A 36 -7.079 4.216 2.420 1.00 0.00 N ATOM 520 CA ARG A 36 -7.590 5.542 2.621 1.00 0.00 C ATOM 521 C ARG A 36 -9.097 5.606 2.455 1.00 0.00 C ATOM 522 O ARG A 36 -9.729 4.584 2.225 1.00 0.00 O ATOM 523 CB ARG A 36 -6.869 6.557 1.748 1.00 0.00 C ATOM 524 CG ARG A 36 -5.411 6.804 2.147 1.00 0.00 C ATOM 525 CD ARG A 36 -5.296 7.155 3.631 1.00 0.00 C ATOM 526 NE ARG A 36 -6.278 8.172 4.030 1.00 0.00 N ATOM 527 CZ ARG A 36 -6.784 8.324 5.258 1.00 0.00 C ATOM 528 NH1 ARG A 36 -6.296 7.629 6.280 1.00 0.00 N ATOM 529 NH2 ARG A 36 -7.801 9.151 5.450 1.00 0.00 N ATOM 0 H ARG A 36 -7.042 3.921 1.444 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.385 5.812 3.657 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.898 6.215 0.713 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -7.410 7.503 1.787 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.817 5.915 1.934 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.999 7.614 1.546 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.441 6.256 4.229 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.290 7.519 3.841 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.601 8.817 3.309 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.529 6.973 6.131 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -6.688 7.751 7.214 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.194 9.668 4.663 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.191 9.271 6.385 1.00 0.00 H new ATOM 543 N ASP A 37 -9.645 6.816 2.598 1.00 0.00 N ATOM 544 CA ASP A 37 -11.102 7.122 2.572 1.00 0.00 C ATOM 545 C ASP A 37 -11.836 6.424 1.429 1.00 0.00 C ATOM 546 O ASP A 37 -12.895 5.822 1.630 1.00 0.00 O ATOM 547 CB ASP A 37 -11.316 8.638 2.424 1.00 0.00 C ATOM 548 CG ASP A 37 -10.636 9.454 3.495 1.00 0.00 C ATOM 549 OD1 ASP A 37 -9.416 9.723 3.369 1.00 0.00 O ATOM 550 OD2 ASP A 37 -11.296 9.861 4.472 1.00 0.00 O ATOM 0 H ASP A 37 -9.075 7.650 2.741 1.00 0.00 H new ATOM 0 HA ASP A 37 -11.510 6.754 3.513 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -10.946 8.955 1.449 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -12.385 8.849 2.443 1.00 0.00 H new ATOM 555 N ASP A 38 -11.246 6.467 0.244 1.00 0.00 N ATOM 556 CA ASP A 38 -11.853 5.885 -0.977 1.00 0.00 C ATOM 557 C ASP A 38 -11.677 4.382 -1.037 1.00 0.00 C ATOM 558 O ASP A 38 -11.980 3.760 -2.051 1.00 0.00 O ATOM 559 CB ASP A 38 -11.238 6.474 -2.251 1.00 0.00 C ATOM 560 CG ASP A 38 -11.488 7.939 -2.450 1.00 0.00 C ATOM 561 OD1 ASP A 38 -10.537 8.743 -2.291 1.00 0.00 O ATOM 562 OD2 ASP A 38 -12.612 8.322 -2.815 1.00 0.00 O ATOM 0 H ASP A 38 -10.337 6.901 0.086 1.00 0.00 H new ATOM 0 HA ASP A 38 -12.913 6.132 -0.923 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -10.162 6.303 -2.231 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -11.631 5.932 -3.111 1.00 0.00 H new ATOM 567 N PHE A 39 -11.145 3.812 0.038 1.00 0.00 N ATOM 568 CA PHE A 39 -10.877 2.378 0.171 1.00 0.00 C ATOM 569 C PHE A 39 -9.757 1.928 -0.747 1.00 0.00 C ATOM 570 O PHE A 39 -9.529 0.747 -0.909 1.00 0.00 O ATOM 571 CB PHE A 39 -12.142 1.513 -0.038 1.00 0.00 C ATOM 572 CG PHE A 39 -13.218 1.758 0.976 1.00 0.00 C ATOM 573 CD1 PHE A 39 -14.242 2.651 0.719 1.00 0.00 C ATOM 574 CD2 PHE A 39 -13.204 1.097 2.186 1.00 0.00 C ATOM 575 CE1 PHE A 39 -15.229 2.881 1.652 1.00 0.00 C ATOM 576 CE2 PHE A 39 -14.187 1.321 3.124 1.00 0.00 C ATOM 577 CZ PHE A 39 -15.202 2.215 2.856 1.00 0.00 C ATOM 0 H PHE A 39 -10.880 4.346 0.866 1.00 0.00 H new ATOM 0 HA PHE A 39 -10.552 2.226 1.200 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -12.543 1.707 -1.033 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -11.860 0.461 -0.007 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -14.268 3.175 -0.225 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -12.412 0.395 2.401 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -16.022 3.582 1.439 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -14.163 0.797 4.068 1.00 0.00 H new ATOM 0 HZ PHE A 39 -15.974 2.392 3.590 1.00 0.00 H new ATOM 587 N ARG A 40 -9.039 2.863 -1.314 1.00 0.00 N ATOM 588 CA ARG A 40 -7.953 2.518 -2.191 1.00 0.00 C ATOM 589 C ARG A 40 -6.664 2.596 -1.384 1.00 0.00 C ATOM 590 O ARG A 40 -6.597 3.327 -0.376 1.00 0.00 O ATOM 591 CB ARG A 40 -7.903 3.469 -3.390 1.00 0.00 C ATOM 592 CG ARG A 40 -7.150 2.933 -4.599 1.00 0.00 C ATOM 593 CD ARG A 40 -7.863 1.743 -5.222 1.00 0.00 C ATOM 594 NE ARG A 40 -7.230 1.327 -6.472 1.00 0.00 N ATOM 595 CZ ARG A 40 -7.833 0.623 -7.439 1.00 0.00 C ATOM 596 NH1 ARG A 40 -9.078 0.194 -7.269 1.00 0.00 N ATOM 597 NH2 ARG A 40 -7.185 0.341 -8.570 1.00 0.00 N ATOM 0 H ARG A 40 -9.186 3.864 -1.184 1.00 0.00 H new ATOM 0 HA ARG A 40 -8.090 1.511 -2.585 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -8.924 3.706 -3.691 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.439 4.404 -3.075 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -7.044 3.724 -5.342 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -6.144 2.639 -4.300 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -7.863 0.910 -4.519 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.905 2.001 -5.410 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.256 1.593 -6.619 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -9.575 0.401 -6.402 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.538 -0.342 -8.005 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.226 0.662 -8.702 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.649 -0.195 -9.303 1.00 0.00 H new ATOM 611 N CYS A 41 -5.680 1.858 -1.793 1.00 0.00 N ATOM 612 CA CYS A 41 -4.430 1.796 -1.082 1.00 0.00 C ATOM 613 C CYS A 41 -3.439 2.853 -1.498 1.00 0.00 C ATOM 614 O CYS A 41 -3.016 2.919 -2.660 1.00 0.00 O ATOM 615 CB CYS A 41 -3.816 0.417 -1.202 1.00 0.00 C ATOM 616 SG CYS A 41 -4.688 -0.833 -0.249 1.00 0.00 S ATOM 0 H CYS A 41 -5.715 1.278 -2.631 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.669 2.001 -0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -3.804 0.122 -2.251 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.778 0.459 -0.871 1.00 0.00 H new ATOM 621 N TRP A 42 -3.098 3.678 -0.551 1.00 0.00 N ATOM 622 CA TRP A 42 -2.053 4.643 -0.688 1.00 0.00 C ATOM 623 C TRP A 42 -0.879 4.090 0.060 1.00 0.00 C ATOM 624 O TRP A 42 -0.946 3.866 1.279 1.00 0.00 O ATOM 625 CB TRP A 42 -2.461 6.013 -0.138 1.00 0.00 C ATOM 626 CG TRP A 42 -2.918 6.989 -1.187 1.00 0.00 C ATOM 627 CD1 TRP A 42 -2.146 7.931 -1.803 1.00 0.00 C ATOM 628 CD2 TRP A 42 -4.235 7.135 -1.742 1.00 0.00 C ATOM 629 NE1 TRP A 42 -2.896 8.648 -2.700 1.00 0.00 N ATOM 630 CE2 TRP A 42 -4.174 8.182 -2.686 1.00 0.00 C ATOM 631 CE3 TRP A 42 -5.456 6.486 -1.540 1.00 0.00 C ATOM 632 CZ2 TRP A 42 -5.284 8.591 -3.419 1.00 0.00 C ATOM 633 CZ3 TRP A 42 -6.558 6.895 -2.270 1.00 0.00 C ATOM 634 CH2 TRP A 42 -6.464 7.937 -3.197 1.00 0.00 C ATOM 0 H TRP A 42 -3.553 3.696 0.362 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.817 4.808 -1.739 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.262 5.876 0.588 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.615 6.443 0.398 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -1.095 8.089 -1.612 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.551 9.409 -3.284 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -5.538 5.679 -0.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -5.216 9.395 -4.137 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -7.507 6.401 -2.121 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -7.343 8.232 -3.750 1.00 0.00 H new ATOM 645 N CYS A 43 0.157 3.815 -0.643 1.00 0.00 N ATOM 646 CA CYS A 43 1.268 3.150 -0.068 1.00 0.00 C ATOM 647 C CYS A 43 2.527 3.988 -0.172 1.00 0.00 C ATOM 648 O CYS A 43 2.798 4.624 -1.204 1.00 0.00 O ATOM 649 CB CYS A 43 1.408 1.769 -0.712 1.00 0.00 C ATOM 650 SG CYS A 43 -0.124 0.761 -0.534 1.00 0.00 S ATOM 0 H CYS A 43 0.260 4.044 -1.632 1.00 0.00 H new ATOM 0 HA CYS A 43 1.104 3.007 1.000 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.644 1.885 -1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 43 2.244 1.240 -0.255 1.00 0.00 H new ATOM 655 N THR A 44 3.263 4.014 0.904 1.00 0.00 N ATOM 656 CA THR A 44 4.453 4.795 1.017 1.00 0.00 C ATOM 657 C THR A 44 5.612 4.085 0.334 1.00 0.00 C ATOM 658 O THR A 44 5.923 2.929 0.651 1.00 0.00 O ATOM 659 CB THR A 44 4.774 5.021 2.499 1.00 0.00 C ATOM 660 OG1 THR A 44 3.602 5.522 3.151 1.00 0.00 O ATOM 661 CG2 THR A 44 5.890 6.025 2.668 1.00 0.00 C ATOM 0 H THR A 44 3.043 3.479 1.744 1.00 0.00 H new ATOM 0 HA THR A 44 4.300 5.758 0.530 1.00 0.00 H new ATOM 0 HB THR A 44 5.090 4.073 2.935 1.00 0.00 H new ATOM 0 HG1 THR A 44 3.348 4.916 3.879 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.096 6.165 3.729 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.787 5.659 2.170 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.593 6.977 2.227 1.00 0.00 H new ATOM 669 N LYS A 45 6.219 4.769 -0.588 1.00 0.00 N ATOM 670 CA LYS A 45 7.309 4.258 -1.364 1.00 0.00 C ATOM 671 C LYS A 45 8.522 5.169 -1.186 1.00 0.00 C ATOM 672 O LYS A 45 8.374 6.322 -0.756 1.00 0.00 O ATOM 673 CB LYS A 45 6.863 4.146 -2.840 1.00 0.00 C ATOM 674 CG LYS A 45 6.371 5.450 -3.469 1.00 0.00 C ATOM 675 CD LYS A 45 5.591 5.211 -4.774 1.00 0.00 C ATOM 676 CE LYS A 45 6.416 4.500 -5.836 1.00 0.00 C ATOM 677 NZ LYS A 45 5.657 4.318 -7.100 1.00 0.00 N ATOM 0 H LYS A 45 5.962 5.726 -0.828 1.00 0.00 H new ATOM 0 HA LYS A 45 7.598 3.262 -1.029 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.700 3.770 -3.429 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.067 3.405 -2.908 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.733 5.976 -2.758 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.224 6.098 -3.672 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.701 4.620 -4.556 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.249 6.168 -5.167 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.321 5.073 -6.036 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.731 3.527 -5.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.255 3.830 -7.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.806 3.749 -6.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.378 5.247 -7.474 1.00 0.00 H new ATOM 691 N ASN A 46 9.697 4.658 -1.460 1.00 0.00 N ATOM 692 CA ASN A 46 10.915 5.443 -1.317 1.00 0.00 C ATOM 693 C ASN A 46 11.283 6.108 -2.614 1.00 0.00 C ATOM 694 O ASN A 46 11.376 5.456 -3.667 1.00 0.00 O ATOM 695 CB ASN A 46 12.099 4.613 -0.791 1.00 0.00 C ATOM 696 CG ASN A 46 11.929 4.163 0.647 1.00 0.00 C ATOM 697 OD1 ASN A 46 11.390 3.095 0.922 1.00 0.00 O ATOM 698 ND2 ASN A 46 12.397 4.947 1.577 1.00 0.00 N ATOM 0 H ASN A 46 9.844 3.702 -1.784 1.00 0.00 H new ATOM 0 HA ASN A 46 10.701 6.209 -0.572 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.228 3.736 -1.425 1.00 0.00 H new ATOM 0 HB3 ASN A 46 13.012 5.203 -0.873 1.00 0.00 H new ATOM 0 HD21 ASN A 46 12.319 4.678 2.558 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.841 5.830 1.324 1.00 0.00 H new ATOM 705 N CYS A 47 11.481 7.382 -2.536 1.00 0.00 N ATOM 706 CA CYS A 47 11.831 8.211 -3.639 1.00 0.00 C ATOM 707 C CYS A 47 12.895 9.217 -3.185 1.00 0.00 C ATOM 708 O CYS A 47 12.593 10.159 -2.419 1.00 0.00 O ATOM 709 CB CYS A 47 10.573 8.885 -4.208 1.00 0.00 C ATOM 710 SG CYS A 47 9.539 9.696 -2.947 1.00 0.00 S ATOM 711 OXT CYS A 47 14.077 9.032 -3.537 1.00 0.00 O ATOM 0 H CYS A 47 11.399 7.897 -1.659 1.00 0.00 H new ATOM 0 HA CYS A 47 12.259 7.619 -4.448 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.873 9.625 -4.950 1.00 0.00 H new ATOM 0 HB3 CYS A 47 9.975 8.137 -4.728 1.00 0.00 H new