USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 185 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASP N :NH3+ -154:sc= 0.938 (180deg=0.277) USER MOD Single : A 4 TYR OH : rot -44:sc= -4.77! USER MOD Single : A 9 GLN : amide:sc= -0.268 K(o=-0.27,f=-3.4!) USER MOD Single : A 10 GLN : amide:sc= -0.207 K(o=-0.21,f=-1.4!) USER MOD Single : A 11 HIS : no HD1:sc= -2.46 K(o=-2.5,f=-0.43) USER MOD Single : A 13 ASN : amide:sc= -0.42 K(o=-0.42,f=-1.9!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -4.61 K(o=-4.6,f=-5.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -7.603 -4.070 -4.979 1.00 1.00 N ATOM 2 CA ASP A 1 -7.511 -4.869 -3.730 1.00 1.00 C ATOM 3 C ASP A 1 -7.905 -4.037 -2.511 1.00 1.00 C ATOM 4 O ASP A 1 -7.760 -2.814 -2.512 1.00 1.00 O ATOM 5 CB ASP A 1 -6.077 -5.378 -3.581 1.00 1.00 C ATOM 6 CG ASP A 1 -5.070 -4.249 -3.467 1.00 1.00 C ATOM 7 OD1 ASP A 1 -5.004 -3.417 -4.396 1.00 1.00 O ATOM 8 OD2 ASP A 1 -4.351 -4.195 -2.448 1.00 1.00 O ATOM 0 H1 ASP A 1 -7.769 -4.705 -5.786 1.00 1.00 H new ATOM 0 H2 ASP A 1 -8.391 -3.395 -4.902 1.00 1.00 H new ATOM 0 H3 ASP A 1 -6.714 -3.550 -5.125 1.00 1.00 H new ATOM 0 HA ASP A 1 -8.203 -5.709 -3.791 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -6.010 -6.012 -2.697 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -5.825 -6.001 -4.439 1.00 1.00 H new ATOM 15 N PRO A 2 -8.408 -4.691 -1.450 1.00 1.00 N ATOM 16 CA PRO A 2 -8.820 -4.003 -0.223 1.00 1.00 C ATOM 17 C PRO A 2 -7.639 -3.398 0.524 1.00 1.00 C ATOM 18 O PRO A 2 -7.740 -2.307 1.081 1.00 1.00 O ATOM 19 CB PRO A 2 -9.471 -5.112 0.610 1.00 1.00 C ATOM 20 CG PRO A 2 -8.868 -6.375 0.100 1.00 1.00 C ATOM 21 CD PRO A 2 -8.611 -6.149 -1.363 1.00 1.00 C ATOM 0 HA PRO A 2 -9.485 -3.165 -0.431 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -9.269 -4.978 1.673 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -10.554 -5.114 0.489 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -7.943 -6.607 0.628 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -9.541 -7.218 0.252 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -7.735 -6.698 -1.707 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -9.452 -6.475 -1.974 1.00 1.00 H new ATOM 29 N CYS A 3 -6.516 -4.112 0.526 1.00 1.00 N ATOM 30 CA CYS A 3 -5.307 -3.644 1.201 1.00 1.00 C ATOM 31 C CYS A 3 -5.013 -2.188 0.846 1.00 1.00 C ATOM 32 O CYS A 3 -5.050 -1.300 1.705 1.00 1.00 O ATOM 33 CB CYS A 3 -4.117 -4.523 0.810 1.00 1.00 C ATOM 34 SG CYS A 3 -2.604 -4.211 1.773 1.00 1.00 S ATOM 0 H CYS A 3 -6.417 -5.018 0.067 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.469 -3.711 2.277 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.399 -5.569 0.928 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.899 -4.369 -0.247 1.00 1.00 H new ATOM 39 N TYR A 4 -4.733 -1.948 -0.429 1.00 1.00 N ATOM 40 CA TYR A 4 -4.447 -0.606 -0.899 1.00 1.00 C ATOM 41 C TYR A 4 -5.572 0.338 -0.518 1.00 1.00 C ATOM 42 O TYR A 4 -5.349 1.350 0.137 1.00 1.00 O ATOM 43 CB TYR A 4 -4.269 -0.598 -2.408 1.00 1.00 C ATOM 44 CG TYR A 4 -3.570 0.644 -2.911 1.00 1.00 C ATOM 45 CD1 TYR A 4 -2.426 1.116 -2.279 1.00 1.00 C ATOM 46 CD2 TYR A 4 -4.057 1.351 -4.002 1.00 1.00 C ATOM 47 CE1 TYR A 4 -1.787 2.258 -2.719 1.00 1.00 C ATOM 48 CE2 TYR A 4 -3.421 2.493 -4.449 1.00 1.00 C ATOM 49 CZ TYR A 4 -2.287 2.943 -3.804 1.00 1.00 C ATOM 50 OH TYR A 4 -1.656 4.082 -4.248 1.00 1.00 O ATOM 0 H TYR A 4 -4.699 -2.667 -1.152 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.523 -0.271 -0.429 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.697 -1.477 -2.706 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -5.246 -0.677 -2.885 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -2.030 0.580 -1.429 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -4.945 1.003 -4.508 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -0.900 2.612 -2.215 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -3.810 3.032 -5.300 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.411 4.641 -3.481 1.00 1.00 H new ATOM 60 N GLU A 5 -6.784 -0.011 -0.929 1.00 1.00 N ATOM 61 CA GLU A 5 -7.955 0.799 -0.626 1.00 1.00 C ATOM 62 C GLU A 5 -7.965 1.194 0.848 1.00 1.00 C ATOM 63 O GLU A 5 -8.305 2.324 1.195 1.00 1.00 O ATOM 64 CB GLU A 5 -9.231 0.037 -1.001 1.00 1.00 C ATOM 65 CG GLU A 5 -10.474 0.517 -0.275 1.00 1.00 C ATOM 66 CD GLU A 5 -11.712 0.483 -1.149 1.00 1.00 C ATOM 67 OE1 GLU A 5 -11.767 1.255 -2.131 1.00 1.00 O ATOM 68 OE2 GLU A 5 -12.627 -0.312 -0.853 1.00 1.00 O ATOM 0 H GLU A 5 -6.981 -0.851 -1.474 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.915 1.714 -1.217 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -9.393 0.127 -2.075 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.085 -1.022 -0.788 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -10.638 -0.105 0.605 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -10.312 1.535 0.079 1.00 1.00 H new ATOM 75 N VAL A 6 -7.558 0.266 1.709 1.00 1.00 N ATOM 76 CA VAL A 6 -7.492 0.547 3.136 1.00 1.00 C ATOM 77 C VAL A 6 -6.472 1.647 3.371 1.00 1.00 C ATOM 78 O VAL A 6 -6.720 2.600 4.109 1.00 1.00 O ATOM 79 CB VAL A 6 -7.109 -0.702 3.958 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.016 -0.365 5.439 1.00 1.00 C ATOM 81 CG2 VAL A 6 -8.110 -1.825 3.723 1.00 1.00 C ATOM 0 H VAL A 6 -7.272 -0.677 1.446 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.482 0.861 3.467 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.128 -1.042 3.625 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -6.745 -1.260 5.999 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.257 0.402 5.591 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -7.980 0.004 5.789 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -7.823 -2.697 4.311 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.104 -1.495 4.024 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -8.120 -2.088 2.665 1.00 1.00 H new ATOM 91 N CYS A 7 -5.333 1.517 2.699 1.00 1.00 N ATOM 92 CA CYS A 7 -4.274 2.515 2.790 1.00 1.00 C ATOM 93 C CYS A 7 -4.789 3.853 2.281 1.00 1.00 C ATOM 94 O CYS A 7 -4.845 4.838 3.015 1.00 1.00 O ATOM 95 CB CYS A 7 -3.072 2.086 1.950 1.00 1.00 C ATOM 96 SG CYS A 7 -1.518 2.932 2.383 1.00 1.00 S ATOM 0 H CYS A 7 -5.120 0.730 2.086 1.00 1.00 H new ATOM 0 HA CYS A 7 -3.968 2.609 3.832 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.930 1.011 2.061 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -3.293 2.271 0.899 1.00 1.00 H new ATOM 101 N LEU A 8 -5.172 3.862 1.010 1.00 1.00 N ATOM 102 CA LEU A 8 -5.698 5.054 0.360 1.00 1.00 C ATOM 103 C LEU A 8 -6.782 5.711 1.211 1.00 1.00 C ATOM 104 O LEU A 8 -6.849 6.936 1.309 1.00 1.00 O ATOM 105 CB LEU A 8 -6.262 4.683 -1.014 1.00 1.00 C ATOM 106 CG LEU A 8 -5.307 4.904 -2.188 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.979 4.525 -3.499 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.829 6.349 -2.227 1.00 1.00 C ATOM 0 H LEU A 8 -5.126 3.044 0.402 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.884 5.769 0.239 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.556 3.634 -0.998 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -7.167 5.265 -1.187 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.437 4.262 -2.049 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -5.285 4.688 -4.324 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -6.267 3.474 -3.470 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.867 5.141 -3.644 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -4.151 6.485 -3.069 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.686 7.013 -2.340 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.307 6.585 -1.299 1.00 1.00 H new ATOM 120 N GLN A 9 -7.624 4.886 1.827 1.00 1.00 N ATOM 121 CA GLN A 9 -8.700 5.391 2.670 1.00 1.00 C ATOM 122 C GLN A 9 -8.136 6.081 3.905 1.00 1.00 C ATOM 123 O GLN A 9 -8.411 7.255 4.156 1.00 1.00 O ATOM 124 CB GLN A 9 -9.630 4.249 3.085 1.00 1.00 C ATOM 125 CG GLN A 9 -10.821 4.069 2.157 1.00 1.00 C ATOM 126 CD GLN A 9 -11.897 5.113 2.382 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.602 6.277 2.651 1.00 1.00 O ATOM 128 NE2 GLN A 9 -13.154 4.701 2.271 1.00 1.00 N ATOM 0 H GLN A 9 -7.581 3.869 1.758 1.00 1.00 H new ATOM 0 HA GLN A 9 -9.271 6.121 2.096 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -9.060 3.320 3.116 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.992 4.435 4.096 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.482 4.119 1.122 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -11.246 3.076 2.305 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -13.353 3.726 2.046 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -13.921 5.359 2.410 1.00 1.00 H new ATOM 137 N GLN A 10 -7.341 5.345 4.669 1.00 1.00 N ATOM 138 CA GLN A 10 -6.727 5.880 5.876 1.00 1.00 C ATOM 139 C GLN A 10 -5.661 6.896 5.535 1.00 1.00 C ATOM 140 O GLN A 10 -5.857 8.107 5.644 1.00 1.00 O ATOM 141 CB GLN A 10 -6.133 4.747 6.719 1.00 1.00 C ATOM 142 CG GLN A 10 -7.176 3.934 7.470 1.00 1.00 C ATOM 143 CD GLN A 10 -7.115 4.147 8.970 1.00 1.00 C ATOM 144 OE1 GLN A 10 -6.567 5.142 9.446 1.00 1.00 O ATOM 145 NE2 GLN A 10 -7.677 3.210 9.724 1.00 1.00 N ATOM 0 H GLN A 10 -7.106 4.372 4.473 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.501 6.381 6.457 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.565 4.081 6.069 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.429 5.170 7.436 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.169 4.202 7.109 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.033 2.876 7.251 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.120 2.402 9.287 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -7.666 3.298 10.740 1.00 1.00 H new ATOM 154 N HIS A 11 -4.541 6.374 5.125 1.00 1.00 N ATOM 155 CA HIS A 11 -3.387 7.179 4.749 1.00 1.00 C ATOM 156 C HIS A 11 -3.359 7.420 3.240 1.00 1.00 C ATOM 157 O HIS A 11 -4.364 7.227 2.554 1.00 1.00 O ATOM 158 CB HIS A 11 -2.092 6.489 5.193 1.00 1.00 C ATOM 159 CG HIS A 11 -2.170 5.886 6.562 1.00 1.00 C ATOM 160 ND1 HIS A 11 -1.409 6.328 7.624 1.00 1.00 N ATOM 161 CD2 HIS A 11 -2.923 4.866 7.040 1.00 1.00 C ATOM 162 CE1 HIS A 11 -1.690 5.608 8.696 1.00 1.00 C ATOM 163 NE2 HIS A 11 -2.605 4.715 8.368 1.00 1.00 N ATOM 0 H HIS A 11 -4.389 5.369 5.037 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.468 8.143 5.251 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -1.842 5.708 4.475 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.278 7.214 5.171 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -3.639 4.281 6.482 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -1.247 5.730 9.673 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -3.011 4.024 8.999 1.00 1.00 H new ATOM 172 N GLY A 12 -2.205 7.839 2.731 1.00 1.00 N ATOM 173 CA GLY A 12 -2.069 8.097 1.311 1.00 1.00 C ATOM 174 C GLY A 12 -0.727 7.640 0.771 1.00 1.00 C ATOM 175 O GLY A 12 0.256 8.377 0.830 1.00 1.00 O ATOM 0 H GLY A 12 -1.361 8.004 3.279 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.868 7.587 0.773 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.189 9.164 1.124 1.00 1.00 H new ATOM 179 N ASN A 13 -0.685 6.416 0.254 1.00 1.00 N ATOM 180 CA ASN A 13 0.550 5.860 -0.290 1.00 1.00 C ATOM 181 C ASN A 13 0.288 5.085 -1.574 1.00 1.00 C ATOM 182 O ASN A 13 -0.860 4.829 -1.936 1.00 1.00 O ATOM 183 CB ASN A 13 1.206 4.938 0.734 1.00 1.00 C ATOM 184 CG ASN A 13 2.028 5.696 1.757 1.00 1.00 C ATOM 185 OD1 ASN A 13 2.265 6.896 1.614 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.469 4.997 2.796 1.00 1.00 N ATOM 0 H ASN A 13 -1.490 5.791 0.200 1.00 1.00 H new ATOM 0 HA ASN A 13 1.218 6.691 -0.517 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.435 4.363 1.247 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.846 4.223 0.217 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.029 5.453 3.517 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.248 4.004 2.873 1.00 1.00 H new ATOM 193 N VAL A 14 1.365 4.706 -2.253 1.00 1.00 N ATOM 194 CA VAL A 14 1.263 3.949 -3.492 1.00 1.00 C ATOM 195 C VAL A 14 2.316 2.847 -3.548 1.00 1.00 C ATOM 196 O VAL A 14 2.041 1.700 -3.199 1.00 1.00 O ATOM 197 CB VAL A 14 1.393 4.862 -4.726 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.313 4.049 -6.012 1.00 1.00 C ATOM 199 CG2 VAL A 14 0.327 5.950 -4.708 1.00 1.00 C ATOM 0 H VAL A 14 2.321 4.912 -1.964 1.00 1.00 H new ATOM 0 HA VAL A 14 0.274 3.492 -3.508 1.00 1.00 H new ATOM 0 HB VAL A 14 2.370 5.343 -4.690 1.00 1.00 H new ATOM 0 HG11 VAL A 14 1.407 4.715 -6.870 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.120 3.317 -6.030 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.354 3.533 -6.057 1.00 1.00 H new ATOM 0 HG21 VAL A 14 0.438 6.583 -5.589 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.662 5.491 -4.713 1.00 1.00 H new ATOM 0 HG23 VAL A 14 0.441 6.556 -3.809 1.00 1.00 H new ATOM 209 N LYS A 15 3.522 3.195 -3.986 1.00 1.00 N ATOM 210 CA LYS A 15 4.608 2.230 -4.082 1.00 1.00 C ATOM 211 C LYS A 15 5.012 1.727 -2.700 1.00 1.00 C ATOM 212 O LYS A 15 5.407 0.573 -2.540 1.00 1.00 O ATOM 213 CB LYS A 15 5.814 2.857 -4.783 1.00 1.00 C ATOM 214 CG LYS A 15 6.326 4.117 -4.102 1.00 1.00 C ATOM 215 CD LYS A 15 6.717 5.180 -5.115 1.00 1.00 C ATOM 216 CE LYS A 15 8.152 5.003 -5.584 1.00 1.00 C ATOM 217 NZ LYS A 15 8.597 6.131 -6.449 1.00 1.00 N ATOM 0 H LYS A 15 3.770 4.140 -4.280 1.00 1.00 H new ATOM 0 HA LYS A 15 4.257 1.381 -4.669 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.620 2.124 -4.827 1.00 1.00 H new ATOM 0 HB3 LYS A 15 5.543 3.094 -5.812 1.00 1.00 H new ATOM 0 HG2 LYS A 15 5.556 4.511 -3.439 1.00 1.00 H new ATOM 0 HG3 LYS A 15 7.187 3.871 -3.481 1.00 1.00 H new ATOM 0 HD2 LYS A 15 6.045 5.132 -5.972 1.00 1.00 H new ATOM 0 HD3 LYS A 15 6.598 6.168 -4.671 1.00 1.00 H new ATOM 0 HE2 LYS A 15 8.810 4.928 -4.718 1.00 1.00 H new ATOM 0 HE3 LYS A 15 8.241 4.066 -6.134 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 9.580 5.972 -6.748 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.985 6.187 -7.288 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.537 7.022 -5.916 1.00 1.00 H new ATOM 231 N GLU A 16 4.908 2.602 -1.706 1.00 1.00 N ATOM 232 CA GLU A 16 5.261 2.246 -0.337 1.00 1.00 C ATOM 233 C GLU A 16 4.268 1.241 0.240 1.00 1.00 C ATOM 234 O GLU A 16 4.657 0.179 0.725 1.00 1.00 O ATOM 235 CB GLU A 16 5.306 3.499 0.542 1.00 1.00 C ATOM 236 CG GLU A 16 6.681 4.145 0.610 1.00 1.00 C ATOM 237 CD GLU A 16 6.664 5.475 1.338 1.00 1.00 C ATOM 238 OE1 GLU A 16 5.951 6.393 0.879 1.00 1.00 O ATOM 239 OE2 GLU A 16 7.363 5.599 2.366 1.00 1.00 O ATOM 0 H GLU A 16 4.583 3.562 -1.822 1.00 1.00 H new ATOM 0 HA GLU A 16 6.248 1.784 -0.352 1.00 1.00 H new ATOM 0 HB2 GLU A 16 4.590 4.227 0.160 1.00 1.00 H new ATOM 0 HB3 GLU A 16 4.986 3.237 1.551 1.00 1.00 H new ATOM 0 HG2 GLU A 16 7.372 3.468 1.113 1.00 1.00 H new ATOM 0 HG3 GLU A 16 7.059 4.293 -0.401 1.00 1.00 H new ATOM 246 N CYS A 17 2.985 1.585 0.184 1.00 1.00 N ATOM 247 CA CYS A 17 1.939 0.715 0.702 1.00 1.00 C ATOM 248 C CYS A 17 1.776 -0.521 -0.171 1.00 1.00 C ATOM 249 O CYS A 17 1.463 -1.601 0.322 1.00 1.00 O ATOM 250 CB CYS A 17 0.621 1.476 0.784 1.00 1.00 C ATOM 251 SG CYS A 17 -0.148 1.436 2.436 1.00 1.00 S ATOM 0 H CYS A 17 2.646 2.460 -0.215 1.00 1.00 H new ATOM 0 HA CYS A 17 2.228 0.390 1.701 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.793 2.514 0.498 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.076 1.057 0.058 1.00 1.00 H new ATOM 256 N GLU A 18 1.989 -0.355 -1.470 1.00 1.00 N ATOM 257 CA GLU A 18 1.867 -1.461 -2.405 1.00 1.00 C ATOM 258 C GLU A 18 2.825 -2.584 -2.032 1.00 1.00 C ATOM 259 O GLU A 18 2.414 -3.721 -1.803 1.00 1.00 O ATOM 260 CB GLU A 18 2.167 -0.978 -3.822 1.00 1.00 C ATOM 261 CG GLU A 18 0.948 -0.464 -4.564 1.00 1.00 C ATOM 262 CD GLU A 18 0.618 -1.290 -5.794 1.00 1.00 C ATOM 263 OE1 GLU A 18 1.217 -1.031 -6.860 1.00 1.00 O ATOM 264 OE2 GLU A 18 -0.236 -2.193 -5.691 1.00 1.00 O ATOM 0 H GLU A 18 2.247 0.534 -1.898 1.00 1.00 H new ATOM 0 HA GLU A 18 0.847 -1.842 -2.360 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.913 -0.185 -3.775 1.00 1.00 H new ATOM 0 HB3 GLU A 18 2.608 -1.798 -4.390 1.00 1.00 H new ATOM 0 HG2 GLU A 18 0.091 -0.465 -3.890 1.00 1.00 H new ATOM 0 HG3 GLU A 18 1.119 0.571 -4.862 1.00 1.00 H new ATOM 271 N GLU A 19 4.107 -2.248 -1.976 1.00 1.00 N ATOM 272 CA GLU A 19 5.141 -3.219 -1.631 1.00 1.00 C ATOM 273 C GLU A 19 5.060 -3.615 -0.160 1.00 1.00 C ATOM 274 O GLU A 19 5.354 -4.755 0.202 1.00 1.00 O ATOM 275 CB GLU A 19 6.527 -2.651 -1.943 1.00 1.00 C ATOM 276 CG GLU A 19 6.841 -1.363 -1.198 1.00 1.00 C ATOM 277 CD GLU A 19 7.901 -1.548 -0.130 1.00 1.00 C ATOM 278 OE1 GLU A 19 9.058 -1.856 -0.489 1.00 1.00 O ATOM 279 OE2 GLU A 19 7.578 -1.384 1.065 1.00 1.00 O ATOM 0 H GLU A 19 4.458 -1.309 -2.165 1.00 1.00 H new ATOM 0 HA GLU A 19 4.975 -4.112 -2.233 1.00 1.00 H new ATOM 0 HB2 GLU A 19 7.281 -3.398 -1.693 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.602 -2.468 -3.015 1.00 1.00 H new ATOM 0 HG2 GLU A 19 7.176 -0.609 -1.910 1.00 1.00 H new ATOM 0 HG3 GLU A 19 5.929 -0.983 -0.737 1.00 1.00 H new ATOM 286 N ALA A 20 4.665 -2.668 0.686 1.00 1.00 N ATOM 287 CA ALA A 20 4.554 -2.922 2.120 1.00 1.00 C ATOM 288 C ALA A 20 3.145 -3.354 2.512 1.00 1.00 C ATOM 289 O ALA A 20 2.837 -3.476 3.695 1.00 1.00 O ATOM 290 CB ALA A 20 4.962 -1.685 2.904 1.00 1.00 C ATOM 0 H ALA A 20 4.417 -1.719 0.405 1.00 1.00 H new ATOM 0 HA ALA A 20 5.229 -3.742 2.364 1.00 1.00 H new ATOM 0 HB1 ALA A 20 4.875 -1.886 3.972 1.00 1.00 H new ATOM 0 HB2 ALA A 20 5.994 -1.427 2.666 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.310 -0.854 2.637 1.00 1.00 H new ATOM 296 N CYS A 21 2.294 -3.598 1.522 1.00 1.00 N ATOM 297 CA CYS A 21 0.936 -4.030 1.792 1.00 1.00 C ATOM 298 C CYS A 21 0.959 -5.374 2.510 1.00 1.00 C ATOM 299 O CYS A 21 0.128 -5.649 3.374 1.00 1.00 O ATOM 300 CB CYS A 21 0.149 -4.129 0.486 1.00 1.00 C ATOM 301 SG CYS A 21 -1.414 -3.193 0.481 1.00 1.00 S ATOM 0 H CYS A 21 2.522 -3.504 0.532 1.00 1.00 H new ATOM 0 HA CYS A 21 0.444 -3.299 2.434 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.776 -3.771 -0.331 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -0.068 -5.178 0.285 1.00 1.00 H new ATOM 306 N LYS A 22 1.935 -6.199 2.143 1.00 1.00 N ATOM 307 CA LYS A 22 2.104 -7.508 2.736 1.00 1.00 C ATOM 308 C LYS A 22 3.452 -7.606 3.446 1.00 1.00 C ATOM 309 O LYS A 22 4.010 -8.697 3.572 1.00 1.00 O ATOM 310 CB LYS A 22 2.002 -8.587 1.659 1.00 1.00 C ATOM 311 CG LYS A 22 2.319 -8.095 0.253 1.00 1.00 C ATOM 312 CD LYS A 22 3.783 -7.700 0.116 1.00 1.00 C ATOM 313 CE LYS A 22 4.433 -8.374 -1.083 1.00 1.00 C ATOM 314 NZ LYS A 22 4.778 -9.796 -0.801 1.00 1.00 N ATOM 0 H LYS A 22 2.626 -5.973 1.427 1.00 1.00 H new ATOM 0 HA LYS A 22 1.313 -7.660 3.471 1.00 1.00 H new ATOM 0 HB2 LYS A 22 2.683 -9.401 1.910 1.00 1.00 H new ATOM 0 HB3 LYS A 22 0.994 -9.001 1.669 1.00 1.00 H new ATOM 0 HG2 LYS A 22 2.083 -8.877 -0.469 1.00 1.00 H new ATOM 0 HG3 LYS A 22 1.687 -7.240 0.015 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.861 -6.618 0.013 1.00 1.00 H new ATOM 0 HD3 LYS A 22 4.321 -7.973 1.024 1.00 1.00 H new ATOM 0 HE2 LYS A 22 3.757 -8.327 -1.937 1.00 1.00 H new ATOM 0 HE3 LYS A 22 5.336 -7.830 -1.361 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 5.219 -10.220 -1.642 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.443 -9.840 -0.003 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 3.913 -10.322 -0.561 1.00 1.00 H new ATOM 328 N HIS A 23 3.965 -6.455 3.908 1.00 1.00 N ATOM 329 CA HIS A 23 5.239 -6.365 4.612 1.00 1.00 C ATOM 330 C HIS A 23 5.916 -7.725 4.798 1.00 1.00 C ATOM 331 O HIS A 23 5.619 -8.449 5.747 1.00 1.00 O ATOM 332 CB HIS A 23 5.022 -5.706 5.968 1.00 1.00 C ATOM 333 CG HIS A 23 3.807 -4.833 6.049 1.00 1.00 C ATOM 334 ND1 HIS A 23 2.521 -5.314 5.912 1.00 1.00 N ATOM 335 CD2 HIS A 23 3.687 -3.502 6.258 1.00 1.00 C ATOM 336 CE1 HIS A 23 1.665 -4.316 6.034 1.00 1.00 C ATOM 337 NE2 HIS A 23 2.347 -3.206 6.245 1.00 1.00 N ATOM 0 H HIS A 23 3.497 -5.556 3.799 1.00 1.00 H new ATOM 0 HA HIS A 23 5.907 -5.762 3.996 1.00 1.00 H new ATOM 0 HB2 HIS A 23 4.946 -6.484 6.728 1.00 1.00 H new ATOM 0 HB3 HIS A 23 5.900 -5.108 6.211 1.00 1.00 H new ATOM 0 HD2 HIS A 23 4.496 -2.802 6.407 1.00 1.00 H new ATOM 0 HE1 HIS A 23 0.590 -4.395 5.972 1.00 1.00 H new ATOM 0 HE2 HIS A 23 1.944 -2.279 6.377 1.00 1.00 H new ATOM 346 N PRO A 24 6.843 -8.084 3.893 1.00 1.00 N ATOM 347 CA PRO A 24 7.562 -9.351 3.961 1.00 1.00 C ATOM 348 C PRO A 24 8.776 -9.272 4.874 1.00 1.00 C ATOM 349 O PRO A 24 9.871 -8.909 4.445 1.00 1.00 O ATOM 350 CB PRO A 24 7.990 -9.578 2.519 1.00 1.00 C ATOM 351 CG PRO A 24 8.171 -8.209 1.953 1.00 1.00 C ATOM 352 CD PRO A 24 7.266 -7.282 2.732 1.00 1.00 C ATOM 0 HA PRO A 24 6.951 -10.155 4.372 1.00 1.00 H new ATOM 0 HB2 PRO A 24 8.915 -10.153 2.467 1.00 1.00 H new ATOM 0 HB3 PRO A 24 7.235 -10.138 1.966 1.00 1.00 H new ATOM 0 HG2 PRO A 24 9.211 -7.892 2.036 1.00 1.00 H new ATOM 0 HG3 PRO A 24 7.917 -8.194 0.893 1.00 1.00 H new ATOM 0 HD2 PRO A 24 7.792 -6.379 3.042 1.00 1.00 H new ATOM 0 HD3 PRO A 24 6.412 -6.964 2.135 1.00 1.00 H new ATOM 360 N VAL A 25 8.568 -9.615 6.136 1.00 1.00 N ATOM 361 CA VAL A 25 9.633 -9.589 7.134 1.00 1.00 C ATOM 362 C VAL A 25 10.907 -10.249 6.611 1.00 1.00 C ATOM 363 O VAL A 25 12.013 -9.892 7.015 1.00 1.00 O ATOM 364 CB VAL A 25 9.195 -10.293 8.435 1.00 1.00 C ATOM 365 CG1 VAL A 25 8.891 -11.761 8.175 1.00 1.00 C ATOM 366 CG2 VAL A 25 10.260 -10.144 9.512 1.00 1.00 C ATOM 0 H VAL A 25 7.664 -9.918 6.498 1.00 1.00 H new ATOM 0 HA VAL A 25 9.840 -8.540 7.346 1.00 1.00 H new ATOM 0 HB VAL A 25 8.283 -9.815 8.792 1.00 1.00 H new ATOM 0 HG11 VAL A 25 8.584 -12.239 9.105 1.00 1.00 H new ATOM 0 HG12 VAL A 25 8.088 -11.842 7.443 1.00 1.00 H new ATOM 0 HG13 VAL A 25 9.783 -12.255 7.790 1.00 1.00 H new ATOM 0 HG21 VAL A 25 9.931 -10.648 10.421 1.00 1.00 H new ATOM 0 HG22 VAL A 25 11.192 -10.591 9.166 1.00 1.00 H new ATOM 0 HG23 VAL A 25 10.421 -9.086 9.721 1.00 1.00 H new ATOM 376 N GLU A 26 10.742 -11.214 5.712 1.00 1.00 N ATOM 377 CA GLU A 26 11.879 -11.922 5.136 1.00 1.00 C ATOM 378 C GLU A 26 11.586 -12.347 3.700 1.00 1.00 C ATOM 379 O GLU A 26 10.430 -12.730 3.423 1.00 1.00 O ATOM 380 CB GLU A 26 12.223 -13.149 5.983 1.00 1.00 C ATOM 381 CG GLU A 26 11.069 -14.126 6.131 1.00 1.00 C ATOM 382 CD GLU A 26 11.510 -15.573 6.019 1.00 1.00 C ATOM 383 OE1 GLU A 26 12.115 -16.084 6.985 1.00 1.00 O ATOM 384 OE2 GLU A 26 11.251 -16.195 4.968 1.00 1.00 O ATOM 385 OXT GLU A 26 12.514 -12.290 2.867 1.00 1.00 O ATOM 0 H GLU A 26 9.833 -11.523 5.367 1.00 1.00 H new ATOM 0 HA GLU A 26 12.732 -11.243 5.127 1.00 1.00 H new ATOM 0 HB2 GLU A 26 13.071 -13.666 5.533 1.00 1.00 H new ATOM 0 HB3 GLU A 26 12.540 -12.820 6.973 1.00 1.00 H new ATOM 0 HG2 GLU A 26 10.588 -13.971 7.097 1.00 1.00 H new ATOM 0 HG3 GLU A 26 10.321 -13.918 5.366 1.00 1.00 H new TER 392 GLU A 26