USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 200 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 12 CYS SG : rot 80:sc= 0.604 USER MOD Set 1.2: A 15 CYS SG : rot -41:sc= -2.19 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.484 K(o=-1.6,f=-8.2!) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.504 K(o=-1.6,f=-8.2!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -164:sc= -1.19 (180deg=-1.64) USER MOD Single : A 14 GLN : amide:sc= -0.0109 X(o=-0.011,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -90:sc= -0.867 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 9 -8.569 -8.370 -6.487 1.00 0.00 N ATOM 89 CA PRO A 9 -8.416 -8.096 -7.919 1.00 0.00 C ATOM 90 C PRO A 9 -7.235 -7.176 -8.210 1.00 0.00 C ATOM 91 O PRO A 9 -6.414 -7.461 -9.082 1.00 0.00 O ATOM 92 CB PRO A 9 -9.733 -7.410 -8.292 1.00 0.00 C ATOM 93 CG PRO A 9 -10.216 -6.803 -7.020 1.00 0.00 C ATOM 94 CD PRO A 9 -9.767 -7.727 -5.923 1.00 0.00 C ATOM 0 HA PRO A 9 -8.216 -9.004 -8.489 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.581 -6.652 -9.060 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.454 -8.125 -8.688 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.802 -5.804 -6.883 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.301 -6.701 -7.024 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.537 -7.182 -5.008 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.536 -8.458 -5.674 1.00 0.00 H new ATOM 102 N TYR A 10 -7.156 -6.072 -7.476 1.00 0.00 N ATOM 103 CA TYR A 10 -6.077 -5.109 -7.657 1.00 0.00 C ATOM 104 C TYR A 10 -4.788 -5.608 -7.010 1.00 0.00 C ATOM 105 O TYR A 10 -4.770 -5.974 -5.835 1.00 0.00 O ATOM 106 CB TYR A 10 -6.468 -3.755 -7.063 1.00 0.00 C ATOM 107 CG TYR A 10 -7.840 -3.282 -7.487 1.00 0.00 C ATOM 108 CD1 TYR A 10 -8.971 -3.620 -6.754 1.00 0.00 C ATOM 109 CD2 TYR A 10 -8.005 -2.494 -8.620 1.00 0.00 C ATOM 110 CE1 TYR A 10 -10.226 -3.190 -7.138 1.00 0.00 C ATOM 111 CE2 TYR A 10 -9.257 -2.059 -9.011 1.00 0.00 C ATOM 112 CZ TYR A 10 -10.364 -2.410 -8.267 1.00 0.00 C ATOM 113 OH TYR A 10 -11.612 -1.978 -8.652 1.00 0.00 O ATOM 0 H TYR A 10 -7.827 -5.822 -6.750 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.904 -4.992 -8.727 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.436 -3.822 -5.976 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -5.729 -3.011 -7.359 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.867 -4.230 -5.869 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.140 -2.217 -9.205 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.095 -3.463 -6.557 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.368 -1.448 -9.894 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.535 -1.438 -9.466 1.00 0.00 H new ATOM 123 N LYS A 11 -3.710 -5.618 -7.787 1.00 0.00 N ATOM 124 CA LYS A 11 -2.414 -6.069 -7.292 1.00 0.00 C ATOM 125 C LYS A 11 -1.329 -5.040 -7.594 1.00 0.00 C ATOM 126 O LYS A 11 -1.406 -4.314 -8.585 1.00 0.00 O ATOM 127 CB LYS A 11 -2.046 -7.414 -7.921 1.00 0.00 C ATOM 128 CG LYS A 11 -2.525 -8.612 -7.119 1.00 0.00 C ATOM 129 CD LYS A 11 -4.017 -8.841 -7.296 1.00 0.00 C ATOM 130 CE LYS A 11 -4.303 -9.777 -8.460 1.00 0.00 C ATOM 131 NZ LYS A 11 -3.817 -9.219 -9.752 1.00 0.00 N ATOM 0 H LYS A 11 -3.708 -5.319 -8.762 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.486 -6.188 -6.211 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.471 -7.465 -8.923 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.963 -7.470 -8.031 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.980 -9.502 -7.432 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.302 -8.457 -6.063 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.433 -9.260 -6.380 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.515 -7.886 -7.465 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.826 -10.740 -8.278 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.376 -9.960 -8.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.257 -9.735 -10.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.071 -8.212 -9.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.783 -9.319 -9.807 1.00 0.00 H new ATOM 145 N CYS A 12 -0.318 -4.985 -6.733 1.00 0.00 N ATOM 146 CA CYS A 12 0.784 -4.046 -6.908 1.00 0.00 C ATOM 147 C CYS A 12 1.812 -4.591 -7.896 1.00 0.00 C ATOM 148 O CYS A 12 2.332 -5.697 -7.743 1.00 0.00 O ATOM 149 CB CYS A 12 1.456 -3.760 -5.563 1.00 0.00 C ATOM 150 SG CYS A 12 2.776 -2.508 -5.643 1.00 0.00 S ATOM 0 H CYS A 12 -0.239 -5.579 -5.908 1.00 0.00 H new ATOM 0 HA CYS A 12 0.377 -3.118 -7.309 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.698 -3.428 -4.853 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.873 -4.688 -5.173 1.00 0.00 H new ATOM 0 HG CYS A 12 2.248 -1.320 -5.653 1.00 0.00 H new ATOM 155 N PRO A 13 2.112 -3.798 -8.935 1.00 0.00 N ATOM 156 CA PRO A 13 3.080 -4.179 -9.968 1.00 0.00 C ATOM 157 C PRO A 13 4.511 -4.198 -9.442 1.00 0.00 C ATOM 158 O PRO A 13 5.421 -4.685 -10.113 1.00 0.00 O ATOM 159 CB PRO A 13 2.914 -3.088 -11.028 1.00 0.00 C ATOM 160 CG PRO A 13 2.389 -1.910 -10.282 1.00 0.00 C ATOM 161 CD PRO A 13 1.531 -2.467 -9.180 1.00 0.00 C ATOM 0 HA PRO A 13 2.902 -5.187 -10.343 1.00 0.00 H new ATOM 0 HB2 PRO A 13 3.863 -2.859 -11.512 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.224 -3.400 -11.812 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.204 -1.310 -9.877 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.809 -1.260 -10.937 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.567 -1.842 -8.288 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.485 -2.534 -9.480 1.00 0.00 H new ATOM 169 N GLN A 14 4.703 -3.666 -8.240 1.00 0.00 N ATOM 170 CA GLN A 14 6.024 -3.623 -7.626 1.00 0.00 C ATOM 171 C GLN A 14 6.213 -4.785 -6.656 1.00 0.00 C ATOM 172 O GLN A 14 7.098 -5.622 -6.838 1.00 0.00 O ATOM 173 CB GLN A 14 6.227 -2.295 -6.894 1.00 0.00 C ATOM 174 CG GLN A 14 6.016 -1.076 -7.776 1.00 0.00 C ATOM 175 CD GLN A 14 7.290 -0.624 -8.462 1.00 0.00 C ATOM 176 OE1 GLN A 14 7.435 -0.755 -9.677 1.00 0.00 O ATOM 177 NE2 GLN A 14 8.223 -0.088 -7.683 1.00 0.00 N ATOM 0 H GLN A 14 3.960 -3.259 -7.672 1.00 0.00 H new ATOM 0 HA GLN A 14 6.767 -3.711 -8.419 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.539 -2.246 -6.050 1.00 0.00 H new ATOM 0 HB3 GLN A 14 7.237 -2.266 -6.484 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.263 -1.304 -8.530 1.00 0.00 H new ATOM 0 HG3 GLN A 14 5.624 -0.258 -7.171 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.060 0.001 -6.680 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.102 0.234 -8.088 1.00 0.00 H new ATOM 186 N CYS A 15 5.375 -4.831 -5.626 1.00 0.00 N ATOM 187 CA CYS A 15 5.448 -5.890 -4.626 1.00 0.00 C ATOM 188 C CYS A 15 4.213 -6.784 -4.689 1.00 0.00 C ATOM 189 O CYS A 15 3.352 -6.611 -5.551 1.00 0.00 O ATOM 190 CB CYS A 15 5.586 -5.290 -3.226 1.00 0.00 C ATOM 191 SG CYS A 15 4.082 -4.458 -2.622 1.00 0.00 S ATOM 0 H CYS A 15 4.637 -4.147 -5.462 1.00 0.00 H new ATOM 0 HA CYS A 15 6.327 -6.498 -4.841 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.855 -6.082 -2.528 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.408 -4.574 -3.228 1.00 0.00 H new ATOM 0 HG CYS A 15 3.545 -3.776 -3.590 1.00 0.00 H new ATOM 196 N SER A 16 4.134 -7.741 -3.769 1.00 0.00 N ATOM 197 CA SER A 16 3.007 -8.664 -3.721 1.00 0.00 C ATOM 198 C SER A 16 1.850 -8.068 -2.926 1.00 0.00 C ATOM 199 O SER A 16 1.112 -8.785 -2.250 1.00 0.00 O ATOM 200 CB SER A 16 3.436 -9.994 -3.099 1.00 0.00 C ATOM 201 OG SER A 16 4.143 -10.791 -4.035 1.00 0.00 O ATOM 0 H SER A 16 4.838 -7.897 -3.047 1.00 0.00 H new ATOM 0 HA SER A 16 2.670 -8.840 -4.743 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.065 -9.806 -2.229 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.557 -10.534 -2.747 1.00 0.00 H new ATOM 0 HG SER A 16 4.408 -11.635 -3.612 1.00 0.00 H new ATOM 207 N TYR A 17 1.697 -6.751 -3.013 1.00 0.00 N ATOM 208 CA TYR A 17 0.631 -6.057 -2.301 1.00 0.00 C ATOM 209 C TYR A 17 -0.670 -6.095 -3.096 1.00 0.00 C ATOM 210 O TYR A 17 -0.743 -5.587 -4.214 1.00 0.00 O ATOM 211 CB TYR A 17 1.033 -4.606 -2.028 1.00 0.00 C ATOM 212 CG TYR A 17 -0.097 -3.756 -1.491 1.00 0.00 C ATOM 213 CD1 TYR A 17 -0.991 -3.131 -2.352 1.00 0.00 C ATOM 214 CD2 TYR A 17 -0.269 -3.577 -0.125 1.00 0.00 C ATOM 215 CE1 TYR A 17 -2.024 -2.353 -1.867 1.00 0.00 C ATOM 216 CE2 TYR A 17 -1.300 -2.801 0.370 1.00 0.00 C ATOM 217 CZ TYR A 17 -2.174 -2.191 -0.505 1.00 0.00 C ATOM 218 OH TYR A 17 -3.202 -1.417 -0.017 1.00 0.00 O ATOM 0 H TYR A 17 2.298 -6.143 -3.570 1.00 0.00 H new ATOM 0 HA TYR A 17 0.470 -6.568 -1.352 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.857 -4.594 -1.314 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.405 -4.161 -2.951 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.876 -3.256 -3.419 1.00 0.00 H new ATOM 0 HD2 TYR A 17 0.415 -4.052 0.563 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -2.710 -1.874 -2.550 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -1.420 -2.673 1.436 1.00 0.00 H new ATOM 0 HH TYR A 17 -3.167 -1.407 0.962 1.00 0.00 H new ATOM 228 N ALA A 18 -1.697 -6.701 -2.508 1.00 0.00 N ATOM 229 CA ALA A 18 -2.997 -6.804 -3.159 1.00 0.00 C ATOM 230 C ALA A 18 -4.058 -6.020 -2.394 1.00 0.00 C ATOM 231 O ALA A 18 -4.164 -6.130 -1.172 1.00 0.00 O ATOM 232 CB ALA A 18 -3.409 -8.263 -3.289 1.00 0.00 C ATOM 0 H ALA A 18 -1.653 -7.128 -1.583 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.911 -6.372 -4.156 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.382 -8.324 -3.777 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.670 -8.798 -3.885 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -3.471 -8.713 -2.298 1.00 0.00 H new ATOM 238 N SER A 19 -4.840 -5.227 -3.119 1.00 0.00 N ATOM 239 CA SER A 19 -5.890 -4.421 -2.508 1.00 0.00 C ATOM 240 C SER A 19 -7.242 -4.710 -3.152 1.00 0.00 C ATOM 241 O SER A 19 -7.324 -5.004 -4.344 1.00 0.00 O ATOM 242 CB SER A 19 -5.559 -2.933 -2.635 1.00 0.00 C ATOM 243 OG SER A 19 -5.103 -2.622 -3.941 1.00 0.00 O ATOM 0 H SER A 19 -4.766 -5.125 -4.131 1.00 0.00 H new ATOM 0 HA SER A 19 -5.947 -4.684 -1.452 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.444 -2.339 -2.404 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.795 -2.664 -1.906 1.00 0.00 H new ATOM 0 HG SER A 19 -4.129 -2.720 -3.979 1.00 0.00 H new ATOM 249 N ALA A 20 -8.301 -4.623 -2.354 1.00 0.00 N ATOM 250 CA ALA A 20 -9.651 -4.873 -2.845 1.00 0.00 C ATOM 251 C ALA A 20 -10.211 -3.647 -3.558 1.00 0.00 C ATOM 252 O ALA A 20 -11.131 -3.755 -4.369 1.00 0.00 O ATOM 253 CB ALA A 20 -10.563 -5.283 -1.698 1.00 0.00 C ATOM 0 H ALA A 20 -8.250 -4.381 -1.364 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.604 -5.690 -3.565 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.567 -5.466 -2.080 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.179 -6.192 -1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.597 -4.485 -0.957 1.00 0.00 H new ATOM 259 N ILE A 21 -9.652 -2.482 -3.248 1.00 0.00 N ATOM 260 CA ILE A 21 -10.097 -1.235 -3.860 1.00 0.00 C ATOM 261 C ILE A 21 -8.990 -0.610 -4.701 1.00 0.00 C ATOM 262 O ILE A 21 -7.808 -0.721 -4.374 1.00 0.00 O ATOM 263 CB ILE A 21 -10.555 -0.219 -2.797 1.00 0.00 C ATOM 264 CG1 ILE A 21 -11.694 -0.804 -1.959 1.00 0.00 C ATOM 265 CG2 ILE A 21 -10.990 1.080 -3.459 1.00 0.00 C ATOM 266 CD1 ILE A 21 -11.827 -0.168 -0.593 1.00 0.00 C ATOM 0 H ILE A 21 -8.891 -2.375 -2.577 1.00 0.00 H new ATOM 0 HA ILE A 21 -10.942 -1.482 -4.503 1.00 0.00 H new ATOM 0 HB ILE A 21 -9.716 -0.004 -2.136 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -12.632 -0.682 -2.500 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -11.532 -1.875 -1.838 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -11.311 1.788 -2.695 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -10.154 1.502 -4.017 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -11.817 0.882 -4.140 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.654 -0.632 -0.055 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -10.903 -0.312 -0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -12.020 0.899 -0.706 1.00 0.00 H new ATOM 278 N LYS A 22 -9.380 0.050 -5.786 1.00 0.00 N ATOM 279 CA LYS A 22 -8.421 0.698 -6.674 1.00 0.00 C ATOM 280 C LYS A 22 -7.753 1.882 -5.983 1.00 0.00 C ATOM 281 O LYS A 22 -6.527 1.987 -5.959 1.00 0.00 O ATOM 282 CB LYS A 22 -9.117 1.167 -7.954 1.00 0.00 C ATOM 283 CG LYS A 22 -8.199 1.912 -8.907 1.00 0.00 C ATOM 284 CD LYS A 22 -7.274 0.961 -9.648 1.00 0.00 C ATOM 285 CE LYS A 22 -6.691 1.608 -10.895 1.00 0.00 C ATOM 286 NZ LYS A 22 -5.450 2.373 -10.595 1.00 0.00 N ATOM 0 H LYS A 22 -10.354 0.151 -6.072 1.00 0.00 H new ATOM 0 HA LYS A 22 -7.652 -0.030 -6.931 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -9.536 0.302 -8.468 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.952 1.814 -7.687 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.797 2.473 -9.625 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.606 2.637 -8.350 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.465 0.649 -8.987 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.823 0.061 -9.926 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.473 0.838 -11.635 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.431 2.275 -11.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.084 2.798 -11.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.663 3.124 -9.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.735 1.732 -10.196 1.00 0.00 H new ATOM 300 N ALA A 23 -8.567 2.770 -5.422 1.00 0.00 N ATOM 301 CA ALA A 23 -8.054 3.944 -4.727 1.00 0.00 C ATOM 302 C ALA A 23 -6.992 3.556 -3.703 1.00 0.00 C ATOM 303 O ALA A 23 -5.968 4.225 -3.574 1.00 0.00 O ATOM 304 CB ALA A 23 -9.191 4.697 -4.052 1.00 0.00 C ATOM 0 H ALA A 23 -9.584 2.699 -5.435 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.588 4.597 -5.465 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.793 5.571 -3.537 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.913 5.016 -4.804 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.683 4.044 -3.331 1.00 0.00 H new ATOM 310 N ASN A 24 -7.244 2.472 -2.978 1.00 0.00 N ATOM 311 CA ASN A 24 -6.310 1.996 -1.964 1.00 0.00 C ATOM 312 C ASN A 24 -4.931 1.749 -2.569 1.00 0.00 C ATOM 313 O ASN A 24 -3.913 2.152 -2.005 1.00 0.00 O ATOM 314 CB ASN A 24 -6.835 0.711 -1.320 1.00 0.00 C ATOM 315 CG ASN A 24 -6.307 0.512 0.087 1.00 0.00 C ATOM 316 OD1 ASN A 24 -5.126 0.730 0.356 1.00 0.00 O ATOM 317 ND2 ASN A 24 -7.184 0.097 0.994 1.00 0.00 N ATOM 0 H ASN A 24 -8.087 1.906 -3.073 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.219 2.767 -1.198 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.924 0.739 -1.296 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -6.552 -0.143 -1.936 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.888 -0.053 1.958 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.154 -0.071 0.726 1.00 0.00 H new ATOM 324 N LEU A 25 -4.906 1.085 -3.719 1.00 0.00 N ATOM 325 CA LEU A 25 -3.652 0.784 -4.401 1.00 0.00 C ATOM 326 C LEU A 25 -2.925 2.066 -4.793 1.00 0.00 C ATOM 327 O LEU A 25 -1.746 2.242 -4.487 1.00 0.00 O ATOM 328 CB LEU A 25 -3.916 -0.066 -5.645 1.00 0.00 C ATOM 329 CG LEU A 25 -2.692 -0.418 -6.490 1.00 0.00 C ATOM 330 CD1 LEU A 25 -1.584 -0.983 -5.615 1.00 0.00 C ATOM 331 CD2 LEU A 25 -3.066 -1.407 -7.585 1.00 0.00 C ATOM 0 H LEU A 25 -5.739 0.745 -4.199 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.018 0.224 -3.713 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.395 -0.994 -5.332 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.629 0.463 -6.277 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.325 0.494 -6.961 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.721 -1.228 -6.234 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.297 -0.243 -4.868 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.939 -1.884 -5.115 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.182 -1.646 -8.177 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.458 -2.318 -7.134 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.826 -0.966 -8.230 1.00 0.00 H new ATOM 343 N ASN A 26 -3.636 2.961 -5.472 1.00 0.00 N ATOM 344 CA ASN A 26 -3.059 4.228 -5.905 1.00 0.00 C ATOM 345 C ASN A 26 -2.167 4.819 -4.817 1.00 0.00 C ATOM 346 O ASN A 26 -1.026 5.201 -5.074 1.00 0.00 O ATOM 347 CB ASN A 26 -4.166 5.219 -6.267 1.00 0.00 C ATOM 348 CG ASN A 26 -3.647 6.636 -6.417 1.00 0.00 C ATOM 349 OD1 ASN A 26 -2.815 6.916 -7.281 1.00 0.00 O ATOM 350 ND2 ASN A 26 -4.137 7.538 -5.575 1.00 0.00 N ATOM 0 H ASN A 26 -4.613 2.832 -5.734 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.448 4.038 -6.788 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.638 4.907 -7.199 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.936 5.197 -5.496 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.825 8.508 -5.628 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.825 7.261 -4.875 1.00 0.00 H new ATOM 357 N VAL A 27 -2.697 4.891 -3.600 1.00 0.00 N ATOM 358 CA VAL A 27 -1.950 5.434 -2.471 1.00 0.00 C ATOM 359 C VAL A 27 -0.741 4.565 -2.144 1.00 0.00 C ATOM 360 O VAL A 27 0.347 5.073 -1.871 1.00 0.00 O ATOM 361 CB VAL A 27 -2.836 5.556 -1.218 1.00 0.00 C ATOM 362 CG1 VAL A 27 -2.032 6.097 -0.046 1.00 0.00 C ATOM 363 CG2 VAL A 27 -4.041 6.440 -1.501 1.00 0.00 C ATOM 0 H VAL A 27 -3.641 4.580 -3.370 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.611 6.428 -2.764 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.197 4.563 -0.952 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.675 6.176 0.831 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.205 5.421 0.171 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.639 7.082 -0.298 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.656 6.515 -0.604 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.702 7.434 -1.793 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.629 6.005 -2.309 1.00 0.00 H new ATOM 373 N HIS A 28 -0.939 3.250 -2.172 1.00 0.00 N ATOM 374 CA HIS A 28 0.136 2.309 -1.879 1.00 0.00 C ATOM 375 C HIS A 28 1.358 2.592 -2.748 1.00 0.00 C ATOM 376 O HIS A 28 2.494 2.537 -2.276 1.00 0.00 O ATOM 377 CB HIS A 28 -0.341 0.873 -2.101 1.00 0.00 C ATOM 378 CG HIS A 28 0.745 -0.148 -1.953 1.00 0.00 C ATOM 379 ND1 HIS A 28 1.232 -0.556 -0.729 1.00 0.00 N ATOM 380 CD2 HIS A 28 1.437 -0.845 -2.883 1.00 0.00 C ATOM 381 CE1 HIS A 28 2.178 -1.460 -0.914 1.00 0.00 C ATOM 382 NE2 HIS A 28 2.322 -1.653 -2.212 1.00 0.00 N ATOM 0 H HIS A 28 -1.833 2.813 -2.394 1.00 0.00 H new ATOM 0 HA HIS A 28 0.419 2.433 -0.834 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.138 0.650 -1.391 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.771 0.792 -3.099 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.912 -0.214 0.177 1.00 0.00 H new ATOM 0 HD2 HIS A 28 1.316 -0.779 -3.954 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.738 -1.957 -0.136 1.00 0.00 H new ATOM 390 N LEU A 29 1.117 2.893 -4.019 1.00 0.00 N ATOM 391 CA LEU A 29 2.198 3.184 -4.954 1.00 0.00 C ATOM 392 C LEU A 29 2.895 4.492 -4.592 1.00 0.00 C ATOM 393 O LEU A 29 4.122 4.583 -4.626 1.00 0.00 O ATOM 394 CB LEU A 29 1.656 3.261 -6.383 1.00 0.00 C ATOM 395 CG LEU A 29 1.053 1.971 -6.942 1.00 0.00 C ATOM 396 CD1 LEU A 29 -0.057 2.287 -7.932 1.00 0.00 C ATOM 397 CD2 LEU A 29 2.130 1.120 -7.598 1.00 0.00 C ATOM 0 H LEU A 29 0.183 2.942 -4.426 1.00 0.00 H new ATOM 0 HA LEU A 29 2.927 2.376 -4.891 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.895 4.040 -6.420 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.466 3.575 -7.041 1.00 0.00 H new ATOM 0 HG LEU A 29 0.624 1.404 -6.116 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -0.474 1.358 -8.319 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.840 2.856 -7.431 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.347 2.875 -8.756 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.683 0.206 -7.990 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.589 1.679 -8.414 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.891 0.864 -6.861 1.00 0.00 H new ATOM 409 N ARG A 30 2.103 5.501 -4.243 1.00 0.00 N ATOM 410 CA ARG A 30 2.644 6.803 -3.873 1.00 0.00 C ATOM 411 C ARG A 30 3.905 6.648 -3.027 1.00 0.00 C ATOM 412 O ARG A 30 4.757 7.536 -2.995 1.00 0.00 O ATOM 413 CB ARG A 30 1.599 7.614 -3.105 1.00 0.00 C ATOM 414 CG ARG A 30 0.381 7.981 -3.938 1.00 0.00 C ATOM 415 CD ARG A 30 -0.429 9.088 -3.283 1.00 0.00 C ATOM 416 NE ARG A 30 -1.239 9.821 -4.252 1.00 0.00 N ATOM 417 CZ ARG A 30 -1.659 11.067 -4.067 1.00 0.00 C ATOM 418 NH1 ARG A 30 -1.346 11.717 -2.954 1.00 0.00 N ATOM 419 NH2 ARG A 30 -2.393 11.667 -4.995 1.00 0.00 N ATOM 0 H ARG A 30 1.085 5.442 -4.209 1.00 0.00 H new ATOM 0 HA ARG A 30 2.904 7.333 -4.789 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.275 7.043 -2.235 1.00 0.00 H new ATOM 0 HB3 ARG A 30 2.062 8.527 -2.732 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.700 8.301 -4.930 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.247 7.101 -4.074 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.078 8.659 -2.519 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.245 9.779 -2.777 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.496 9.350 -5.119 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.782 11.260 -2.238 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.670 12.674 -2.814 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.636 11.171 -5.853 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.715 12.624 -4.851 1.00 0.00 H new ATOM 433 N LYS A 31 4.016 5.515 -2.343 1.00 0.00 N ATOM 434 CA LYS A 31 5.171 5.241 -1.496 1.00 0.00 C ATOM 435 C LYS A 31 6.257 4.510 -2.279 1.00 0.00 C ATOM 436 O LYS A 31 7.449 4.749 -2.078 1.00 0.00 O ATOM 437 CB LYS A 31 4.754 4.409 -0.282 1.00 0.00 C ATOM 438 CG LYS A 31 3.676 5.064 0.563 1.00 0.00 C ATOM 439 CD LYS A 31 2.829 4.030 1.287 1.00 0.00 C ATOM 440 CE LYS A 31 1.518 4.626 1.776 1.00 0.00 C ATOM 441 NZ LYS A 31 0.833 3.734 2.751 1.00 0.00 N ATOM 0 H LYS A 31 3.319 4.770 -2.358 1.00 0.00 H new ATOM 0 HA LYS A 31 5.574 6.194 -1.153 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.396 3.438 -0.623 1.00 0.00 H new ATOM 0 HB3 LYS A 31 5.630 4.225 0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.138 5.731 1.291 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.038 5.678 -0.072 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.623 3.194 0.618 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.386 3.630 2.134 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.710 5.593 2.241 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.861 4.806 0.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.056 4.176 3.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.627 2.820 2.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.449 3.582 3.575 1.00 0.00 H new ATOM 455 N HIS A 32 5.839 3.619 -3.172 1.00 0.00 N ATOM 456 CA HIS A 32 6.777 2.854 -3.986 1.00 0.00 C ATOM 457 C HIS A 32 7.631 3.781 -4.846 1.00 0.00 C ATOM 458 O HIS A 32 8.849 3.622 -4.928 1.00 0.00 O ATOM 459 CB HIS A 32 6.024 1.864 -4.875 1.00 0.00 C ATOM 460 CG HIS A 32 5.820 0.523 -4.239 1.00 0.00 C ATOM 461 ND1 HIS A 32 6.856 -0.241 -3.746 1.00 0.00 N ATOM 462 CD2 HIS A 32 4.690 -0.188 -4.016 1.00 0.00 C ATOM 463 CE1 HIS A 32 6.373 -1.366 -3.248 1.00 0.00 C ATOM 464 NE2 HIS A 32 5.060 -1.358 -3.399 1.00 0.00 N ATOM 0 H HIS A 32 4.857 3.409 -3.350 1.00 0.00 H new ATOM 0 HA HIS A 32 7.435 2.301 -3.316 1.00 0.00 H new ATOM 0 HB2 HIS A 32 5.053 2.286 -5.133 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.573 1.735 -5.807 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.685 0.109 -4.275 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.952 -2.157 -2.795 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.425 -2.100 -3.105 1.00 0.00 H new ATOM 472 N THR A 33 6.983 4.749 -5.487 1.00 0.00 N ATOM 473 CA THR A 33 7.682 5.699 -6.343 1.00 0.00 C ATOM 474 C THR A 33 8.264 6.848 -5.527 1.00 0.00 C ATOM 475 O THR A 33 9.281 7.433 -5.898 1.00 0.00 O ATOM 476 CB THR A 33 6.748 6.274 -7.424 1.00 0.00 C ATOM 477 OG1 THR A 33 7.489 7.118 -8.313 1.00 0.00 O ATOM 478 CG2 THR A 33 5.613 7.066 -6.793 1.00 0.00 C ATOM 0 H THR A 33 5.975 4.895 -5.429 1.00 0.00 H new ATOM 0 HA THR A 33 8.492 5.153 -6.827 1.00 0.00 H new ATOM 0 HB THR A 33 6.321 5.442 -7.984 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.888 7.479 -8.998 1.00 0.00 H new ATOM 0 HG21 THR A 33 4.967 7.462 -7.576 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.034 6.414 -6.140 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.024 7.890 -6.210 1.00 0.00 H new