USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 214 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 5 ASN : amide:sc= -0.522 K(o=-0.52,f=-2.3!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.0851 USER MOD Single : A 13 GLN : amide:sc= -2.1 K(o=-2.1,f=-6.5!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N GLU A 3 1.872 0.689 7.447 1.00 1.00 N ATOM 24 CA GLU A 3 0.869 -0.055 6.712 1.00 1.00 C ATOM 25 C GLU A 3 -0.366 0.773 6.801 1.00 1.00 C ATOM 26 O GLU A 3 -0.491 1.581 7.732 1.00 1.00 O ATOM 27 CB GLU A 3 0.625 -1.437 7.337 1.00 1.00 C ATOM 28 CG GLU A 3 1.891 -2.157 7.783 1.00 1.00 C ATOM 29 CD GLU A 3 2.238 -1.900 9.239 1.00 1.00 C ATOM 30 OE1 GLU A 3 1.555 -1.072 9.880 1.00 1.00 O ATOM 31 OE2 GLU A 3 3.193 -2.530 9.741 1.00 1.00 O ATOM 0 HA GLU A 3 1.181 -0.234 5.683 1.00 1.00 H new ATOM 0 HB2 GLU A 3 -0.035 -1.322 8.197 1.00 1.00 H new ATOM 0 HB3 GLU A 3 0.101 -2.062 6.614 1.00 1.00 H new ATOM 0 HG2 GLU A 3 1.766 -3.229 7.629 1.00 1.00 H new ATOM 0 HG3 GLU A 3 2.723 -1.839 7.155 1.00 1.00 H new ATOM 38 N ILE A 4 -1.267 0.613 5.893 1.00 1.00 N ATOM 39 CA ILE A 4 -2.497 1.341 5.993 1.00 1.00 C ATOM 40 C ILE A 4 -3.622 0.389 5.660 1.00 1.00 C ATOM 41 O ILE A 4 -3.434 -0.488 4.812 1.00 1.00 O ATOM 42 CB ILE A 4 -2.541 2.592 5.069 1.00 1.00 C ATOM 43 CG1 ILE A 4 -1.772 2.363 3.741 1.00 1.00 C ATOM 44 CG2 ILE A 4 -1.988 3.809 5.804 1.00 1.00 C ATOM 45 CD1 ILE A 4 -0.270 2.295 3.894 1.00 1.00 C ATOM 0 H ILE A 4 -1.184 -0.003 5.084 1.00 1.00 H new ATOM 0 HA ILE A 4 -2.595 1.725 7.008 1.00 1.00 H new ATOM 0 HB ILE A 4 -3.584 2.773 4.810 1.00 1.00 H new ATOM 0 HG12 ILE A 4 -2.121 1.435 3.288 1.00 1.00 H new ATOM 0 HG13 ILE A 4 -2.019 3.168 3.049 1.00 1.00 H new ATOM 0 HG21 ILE A 4 -2.024 4.678 5.147 1.00 1.00 H new ATOM 0 HG22 ILE A 4 -2.589 4.001 6.693 1.00 1.00 H new ATOM 0 HG23 ILE A 4 -0.956 3.619 6.098 1.00 1.00 H new ATOM 0 HD11 ILE A 4 0.188 2.133 2.918 1.00 1.00 H new ATOM 0 HD12 ILE A 4 0.096 3.231 4.316 1.00 1.00 H new ATOM 0 HD13 ILE A 4 -0.009 1.471 4.559 1.00 1.00 H new ATOM 57 N ASN A 5 -4.787 0.524 6.294 1.00 1.00 N ATOM 58 CA ASN A 5 -5.845 -0.411 5.976 1.00 1.00 C ATOM 59 C ASN A 5 -6.521 0.040 4.701 1.00 1.00 C ATOM 60 O ASN A 5 -7.216 1.055 4.660 1.00 1.00 O ATOM 61 CB ASN A 5 -6.861 -0.479 7.125 1.00 1.00 C ATOM 62 CG ASN A 5 -7.994 -1.453 6.853 1.00 1.00 C ATOM 63 OD1 ASN A 5 -8.726 -1.317 5.874 1.00 1.00 O ATOM 64 ND2 ASN A 5 -8.146 -2.441 7.729 1.00 1.00 N ATOM 0 H ASN A 5 -5.008 1.234 6.992 1.00 1.00 H new ATOM 0 HA ASN A 5 -5.426 -1.408 5.838 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -6.348 -0.773 8.041 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -7.275 0.514 7.296 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -8.893 -3.124 7.603 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -7.516 -2.516 8.527 1.00 1.00 H new ATOM 71 N VAL A 6 -6.303 -0.749 3.661 1.00 1.00 N ATOM 72 CA VAL A 6 -6.875 -0.491 2.362 1.00 1.00 C ATOM 73 C VAL A 6 -7.318 -1.804 1.724 1.00 1.00 C ATOM 74 O VAL A 6 -6.672 -2.834 1.932 1.00 1.00 O ATOM 75 CB VAL A 6 -5.900 0.322 1.430 1.00 1.00 C ATOM 76 CG1 VAL A 6 -5.070 -0.567 0.503 1.00 1.00 C ATOM 77 CG2 VAL A 6 -6.688 1.336 0.614 1.00 1.00 C ATOM 0 H VAL A 6 -5.722 -1.587 3.701 1.00 1.00 H new ATOM 0 HA VAL A 6 -7.752 0.142 2.495 1.00 1.00 H new ATOM 0 HB VAL A 6 -5.194 0.834 2.084 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -4.420 0.055 -0.112 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -4.463 -1.248 1.099 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -5.735 -1.143 -0.140 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -6.007 1.894 -0.028 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -7.422 0.816 -0.001 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -7.200 2.025 1.286 1.00 1.00 H new ATOM 87 N LYS A 7 -8.397 -1.785 0.961 1.00 1.00 N ATOM 88 CA LYS A 7 -8.823 -2.998 0.290 1.00 1.00 C ATOM 89 C LYS A 7 -7.935 -3.171 -0.934 1.00 1.00 C ATOM 90 O LYS A 7 -7.995 -2.370 -1.867 1.00 1.00 O ATOM 91 CB LYS A 7 -10.297 -2.911 -0.123 1.00 1.00 C ATOM 92 CG LYS A 7 -11.270 -2.897 1.049 1.00 1.00 C ATOM 93 CD LYS A 7 -11.632 -4.309 1.502 1.00 1.00 C ATOM 94 CE LYS A 7 -12.842 -4.310 2.429 1.00 1.00 C ATOM 95 NZ LYS A 7 -13.875 -5.291 1.993 1.00 1.00 N ATOM 0 H LYS A 7 -8.980 -0.965 0.794 1.00 1.00 H new ATOM 0 HA LYS A 7 -8.731 -3.853 0.960 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -10.445 -2.008 -0.715 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -10.533 -3.757 -0.768 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -10.828 -2.350 1.882 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -12.176 -2.364 0.763 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -11.841 -4.929 0.630 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -10.780 -4.757 2.014 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -12.522 -4.547 3.444 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -13.278 -3.312 2.457 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -14.681 -5.261 2.649 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -14.199 -5.051 1.035 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -13.466 -6.247 1.990 1.00 1.00 H new ATOM 109 N CYS A 8 -7.114 -4.220 -0.940 1.00 1.00 N ATOM 110 CA CYS A 8 -6.200 -4.444 -2.056 1.00 1.00 C ATOM 111 C CYS A 8 -6.369 -5.827 -2.651 1.00 1.00 C ATOM 112 O CYS A 8 -6.841 -6.769 -2.014 1.00 1.00 O ATOM 113 CB CYS A 8 -4.703 -4.236 -1.643 1.00 1.00 C ATOM 114 SG CYS A 8 -3.823 -5.690 -0.958 1.00 1.00 S ATOM 0 H CYS A 8 -7.063 -4.917 -0.197 1.00 1.00 H new ATOM 0 HA CYS A 8 -6.458 -3.700 -2.810 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -4.154 -3.889 -2.519 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -4.663 -3.436 -0.904 1.00 1.00 H new ATOM 0 HG CYS A 8 -2.600 -5.360 -0.668 1.00 1.00 H new ATOM 119 N SER A 9 -5.968 -5.899 -3.896 1.00 1.00 N ATOM 120 CA SER A 9 -5.975 -7.106 -4.670 1.00 1.00 C ATOM 121 C SER A 9 -4.794 -6.986 -5.610 1.00 1.00 C ATOM 122 O SER A 9 -4.727 -6.038 -6.388 1.00 1.00 O ATOM 123 CB SER A 9 -7.294 -7.180 -5.424 1.00 1.00 C ATOM 124 OG SER A 9 -7.909 -8.450 -5.273 1.00 1.00 O ATOM 0 H SER A 9 -5.617 -5.091 -4.411 1.00 1.00 H new ATOM 0 HA SER A 9 -5.889 -8.012 -4.071 1.00 1.00 H new ATOM 0 HB2 SER A 9 -7.967 -6.403 -5.060 1.00 1.00 H new ATOM 0 HB3 SER A 9 -7.121 -6.982 -6.482 1.00 1.00 H new ATOM 0 HG SER A 9 -8.755 -8.465 -5.768 1.00 1.00 H new ATOM 130 N GLY A 10 -3.897 -7.951 -5.597 1.00 1.00 N ATOM 131 CA GLY A 10 -2.712 -7.815 -6.412 1.00 1.00 C ATOM 132 C GLY A 10 -1.851 -6.665 -5.906 1.00 1.00 C ATOM 133 O GLY A 10 -2.307 -5.865 -5.090 1.00 1.00 O ATOM 0 H GLY A 10 -3.962 -8.810 -5.050 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.140 -8.743 -6.392 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.995 -7.637 -7.450 1.00 1.00 H new ATOM 137 N SER A 11 -0.617 -6.574 -6.379 1.00 1.00 N ATOM 138 CA SER A 11 0.297 -5.515 -5.938 1.00 1.00 C ATOM 139 C SER A 11 -0.146 -4.108 -6.386 1.00 1.00 C ATOM 140 O SER A 11 -0.187 -3.175 -5.578 1.00 1.00 O ATOM 141 CB SER A 11 1.713 -5.798 -6.449 1.00 1.00 C ATOM 142 OG SER A 11 1.847 -7.143 -6.880 1.00 1.00 O ATOM 0 H SER A 11 -0.221 -7.215 -7.066 1.00 1.00 H new ATOM 0 HA SER A 11 0.281 -5.522 -4.848 1.00 1.00 H new ATOM 0 HB2 SER A 11 1.945 -5.125 -7.274 1.00 1.00 H new ATOM 0 HB3 SER A 11 2.435 -5.594 -5.658 1.00 1.00 H new ATOM 0 HG SER A 11 2.760 -7.294 -7.202 1.00 1.00 H new ATOM 148 N PRO A 12 -0.485 -3.933 -7.676 1.00 1.00 N ATOM 149 CA PRO A 12 -0.879 -2.626 -8.227 1.00 1.00 C ATOM 150 C PRO A 12 -2.025 -1.945 -7.487 1.00 1.00 C ATOM 151 O PRO A 12 -2.068 -0.718 -7.404 1.00 1.00 O ATOM 152 CB PRO A 12 -1.329 -2.968 -9.640 1.00 1.00 C ATOM 153 CG PRO A 12 -0.524 -4.168 -9.980 1.00 1.00 C ATOM 154 CD PRO A 12 -0.482 -4.976 -8.713 1.00 1.00 C ATOM 0 HA PRO A 12 -0.052 -1.920 -8.154 1.00 1.00 H new ATOM 0 HB2 PRO A 12 -2.398 -3.177 -9.681 1.00 1.00 H new ATOM 0 HB3 PRO A 12 -1.138 -2.147 -10.332 1.00 1.00 H new ATOM 0 HG2 PRO A 12 -0.980 -4.732 -10.794 1.00 1.00 H new ATOM 0 HG3 PRO A 12 0.479 -3.892 -10.306 1.00 1.00 H new ATOM 0 HD2 PRO A 12 -1.342 -5.639 -8.625 1.00 1.00 H new ATOM 0 HD3 PRO A 12 0.409 -5.601 -8.659 1.00 1.00 H new ATOM 162 N GLN A 13 -2.959 -2.726 -6.961 1.00 1.00 N ATOM 163 CA GLN A 13 -4.095 -2.152 -6.247 1.00 1.00 C ATOM 164 C GLN A 13 -3.627 -1.352 -5.037 1.00 1.00 C ATOM 165 O GLN A 13 -4.209 -0.321 -4.714 1.00 1.00 O ATOM 166 CB GLN A 13 -5.056 -3.240 -5.803 1.00 1.00 C ATOM 167 CG GLN A 13 -6.076 -3.650 -6.863 1.00 1.00 C ATOM 168 CD GLN A 13 -5.449 -3.998 -8.203 1.00 1.00 C ATOM 169 OE1 GLN A 13 -4.321 -4.485 -8.271 1.00 1.00 O ATOM 170 NE2 GLN A 13 -6.187 -3.754 -9.280 1.00 1.00 N ATOM 0 H GLN A 13 -2.955 -3.745 -7.013 1.00 1.00 H new ATOM 0 HA GLN A 13 -4.614 -1.481 -6.932 1.00 1.00 H new ATOM 0 HB2 GLN A 13 -4.481 -4.119 -5.510 1.00 1.00 H new ATOM 0 HB3 GLN A 13 -5.589 -2.898 -4.916 1.00 1.00 H new ATOM 0 HG2 GLN A 13 -6.640 -4.509 -6.500 1.00 1.00 H new ATOM 0 HG3 GLN A 13 -6.789 -2.837 -7.004 1.00 1.00 H new ATOM 0 HE21 GLN A 13 -7.118 -3.349 -9.179 1.00 1.00 H new ATOM 0 HE22 GLN A 13 -5.823 -3.971 -10.208 1.00 1.00 H new ATOM 179 N CYS A 14 -2.581 -1.833 -4.363 1.00 1.00 N ATOM 180 CA CYS A 14 -2.033 -1.113 -3.213 1.00 1.00 C ATOM 181 C CYS A 14 -1.168 0.053 -3.701 1.00 1.00 C ATOM 182 O CYS A 14 -0.969 1.041 -2.983 1.00 1.00 O ATOM 183 CB CYS A 14 -1.240 -2.045 -2.288 1.00 1.00 C ATOM 184 SG CYS A 14 -2.062 -2.365 -0.685 1.00 1.00 S ATOM 0 H CYS A 14 -2.102 -2.705 -4.589 1.00 1.00 H new ATOM 0 HA CYS A 14 -2.861 -0.717 -2.626 1.00 1.00 H new ATOM 0 HB2 CYS A 14 -1.076 -2.994 -2.798 1.00 1.00 H new ATOM 0 HB3 CYS A 14 -0.259 -1.609 -2.102 1.00 1.00 H new ATOM 189 N LEU A 15 -0.668 -0.060 -4.931 1.00 1.00 N ATOM 190 CA LEU A 15 0.116 1.009 -5.530 1.00 1.00 C ATOM 191 C LEU A 15 -0.734 2.281 -5.654 1.00 1.00 C ATOM 192 O LEU A 15 -0.213 3.393 -5.563 1.00 1.00 O ATOM 193 CB LEU A 15 0.638 0.582 -6.912 1.00 1.00 C ATOM 194 CG LEU A 15 2.139 0.284 -6.988 1.00 1.00 C ATOM 195 CD1 LEU A 15 2.529 -0.124 -8.401 1.00 1.00 C ATOM 196 CD2 LEU A 15 2.950 1.491 -6.536 1.00 1.00 C ATOM 0 H LEU A 15 -0.793 -0.879 -5.526 1.00 1.00 H new ATOM 0 HA LEU A 15 0.970 1.217 -4.886 1.00 1.00 H new ATOM 0 HB2 LEU A 15 0.093 -0.307 -7.228 1.00 1.00 H new ATOM 0 HB3 LEU A 15 0.405 1.370 -7.628 1.00 1.00 H new ATOM 0 HG LEU A 15 2.359 -0.546 -6.316 1.00 1.00 H new ATOM 0 HD11 LEU A 15 3.598 -0.332 -8.438 1.00 1.00 H new ATOM 0 HD12 LEU A 15 1.975 -1.018 -8.687 1.00 1.00 H new ATOM 0 HD13 LEU A 15 2.293 0.686 -9.092 1.00 1.00 H new ATOM 0 HD21 LEU A 15 4.013 1.259 -6.597 1.00 1.00 H new ATOM 0 HD22 LEU A 15 2.727 2.341 -7.180 1.00 1.00 H new ATOM 0 HD23 LEU A 15 2.692 1.738 -5.506 1.00 1.00 H new ATOM 208 N LYS A 16 -2.049 2.115 -5.865 1.00 1.00 N ATOM 209 CA LYS A 16 -2.942 3.266 -6.024 1.00 1.00 C ATOM 210 C LYS A 16 -3.052 4.087 -4.739 1.00 1.00 C ATOM 211 O LYS A 16 -2.823 5.297 -4.762 1.00 1.00 O ATOM 212 CB LYS A 16 -4.331 2.807 -6.489 1.00 1.00 C ATOM 213 CG LYS A 16 -4.739 3.381 -7.843 1.00 1.00 C ATOM 214 CD LYS A 16 -6.244 3.314 -8.050 1.00 1.00 C ATOM 215 CE LYS A 16 -6.664 4.014 -9.333 1.00 1.00 C ATOM 216 NZ LYS A 16 -7.933 3.461 -9.880 1.00 1.00 N ATOM 0 H LYS A 16 -2.510 1.207 -5.928 1.00 1.00 H new ATOM 0 HA LYS A 16 -2.508 3.912 -6.787 1.00 1.00 H new ATOM 0 HB2 LYS A 16 -4.346 1.719 -6.545 1.00 1.00 H new ATOM 0 HB3 LYS A 16 -5.070 3.098 -5.742 1.00 1.00 H new ATOM 0 HG2 LYS A 16 -4.407 4.417 -7.914 1.00 1.00 H new ATOM 0 HG3 LYS A 16 -4.237 2.830 -8.638 1.00 1.00 H new ATOM 0 HD2 LYS A 16 -6.561 2.272 -8.083 1.00 1.00 H new ATOM 0 HD3 LYS A 16 -6.750 3.775 -7.201 1.00 1.00 H new ATOM 0 HE2 LYS A 16 -6.786 5.080 -9.141 1.00 1.00 H new ATOM 0 HE3 LYS A 16 -5.874 3.912 -10.077 1.00 1.00 H new ATOM 0 HZ1 LYS A 16 -8.183 3.966 -10.754 1.00 1.00 H new ATOM 0 HZ2 LYS A 16 -7.810 2.449 -10.088 1.00 1.00 H new ATOM 0 HZ3 LYS A 16 -8.694 3.581 -9.181 1.00 1.00 H new ATOM 230 N PRO A 17 -3.406 3.466 -3.600 1.00 1.00 N ATOM 231 CA PRO A 17 -3.480 4.197 -2.326 1.00 1.00 C ATOM 232 C PRO A 17 -2.160 4.905 -1.979 1.00 1.00 C ATOM 233 O PRO A 17 -2.148 6.064 -1.521 1.00 1.00 O ATOM 234 CB PRO A 17 -3.774 3.084 -1.310 1.00 1.00 C ATOM 235 CG PRO A 17 -4.478 2.031 -2.100 1.00 1.00 C ATOM 236 CD PRO A 17 -3.889 2.068 -3.477 1.00 1.00 C ATOM 0 HA PRO A 17 -4.227 4.990 -2.348 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -2.856 2.699 -0.866 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -4.395 3.448 -0.492 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -4.342 1.049 -1.646 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.551 2.222 -2.132 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.076 1.350 -3.587 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.631 1.829 -4.239 1.00 1.00 H new ATOM 244 N CYS A 18 -1.039 4.241 -2.256 1.00 1.00 N ATOM 245 CA CYS A 18 0.264 4.826 -1.953 1.00 1.00 C ATOM 246 C CYS A 18 0.602 5.969 -2.917 1.00 1.00 C ATOM 247 O CYS A 18 1.401 6.844 -2.586 1.00 1.00 O ATOM 248 CB CYS A 18 1.362 3.754 -1.966 1.00 1.00 C ATOM 249 SG CYS A 18 2.486 3.814 -0.523 1.00 1.00 S ATOM 0 H CYS A 18 -1.006 3.315 -2.682 1.00 1.00 H new ATOM 0 HA CYS A 18 0.212 5.246 -0.949 1.00 1.00 H new ATOM 0 HB2 CYS A 18 0.894 2.771 -2.007 1.00 1.00 H new ATOM 0 HB3 CYS A 18 1.951 3.864 -2.876 1.00 1.00 H new ATOM 254 N LYS A 19 -0.007 5.967 -4.107 1.00 1.00 N ATOM 255 CA LYS A 19 0.241 7.033 -5.080 1.00 1.00 C ATOM 256 C LYS A 19 -0.219 8.374 -4.521 1.00 1.00 C ATOM 257 O LYS A 19 0.519 9.359 -4.554 1.00 1.00 O ATOM 258 CB LYS A 19 -0.470 6.755 -6.411 1.00 1.00 C ATOM 259 CG LYS A 19 -0.210 7.826 -7.465 1.00 1.00 C ATOM 260 CD LYS A 19 -1.008 7.581 -8.737 1.00 1.00 C ATOM 261 CE LYS A 19 -0.769 8.683 -9.761 1.00 1.00 C ATOM 262 NZ LYS A 19 -1.811 8.694 -10.825 1.00 1.00 N ATOM 0 H LYS A 19 -0.665 5.251 -4.416 1.00 1.00 H new ATOM 0 HA LYS A 19 1.314 7.066 -5.268 1.00 1.00 H new ATOM 0 HB2 LYS A 19 -0.143 5.789 -6.795 1.00 1.00 H new ATOM 0 HB3 LYS A 19 -1.543 6.681 -6.234 1.00 1.00 H new ATOM 0 HG2 LYS A 19 -0.467 8.804 -7.059 1.00 1.00 H new ATOM 0 HG3 LYS A 19 0.853 7.849 -7.703 1.00 1.00 H new ATOM 0 HD2 LYS A 19 -0.729 6.618 -9.164 1.00 1.00 H new ATOM 0 HD3 LYS A 19 -2.070 7.528 -8.498 1.00 1.00 H new ATOM 0 HE2 LYS A 19 -0.756 9.649 -9.257 1.00 1.00 H new ATOM 0 HE3 LYS A 19 0.212 8.548 -10.216 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 -1.610 9.459 -11.500 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 -1.807 7.782 -11.324 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 -2.745 8.849 -10.395 1.00 1.00 H new ATOM 276 N ASP A 20 -1.448 8.406 -4.012 1.00 1.00 N ATOM 277 CA ASP A 20 -1.998 9.625 -3.431 1.00 1.00 C ATOM 278 C ASP A 20 -1.275 9.976 -2.133 1.00 1.00 C ATOM 279 O ASP A 20 -1.304 11.126 -1.695 1.00 1.00 O ATOM 280 CB ASP A 20 -3.501 9.483 -3.175 1.00 1.00 C ATOM 281 CG ASP A 20 -4.232 10.809 -3.294 1.00 1.00 C ATOM 282 OD1 ASP A 20 -3.824 11.640 -4.133 1.00 1.00 O ATOM 283 OD2 ASP A 20 -5.214 11.017 -2.549 1.00 1.00 O ATOM 0 H ASP A 20 -2.079 7.605 -3.991 1.00 1.00 H new ATOM 0 HA ASP A 20 -1.847 10.433 -4.147 1.00 1.00 H new ATOM 0 HB2 ASP A 20 -3.923 8.773 -3.886 1.00 1.00 H new ATOM 0 HB3 ASP A 20 -3.661 9.070 -2.179 1.00 1.00 H new ATOM 288 N ALA A 21 -0.620 8.985 -1.514 1.00 1.00 N ATOM 289 CA ALA A 21 0.114 9.235 -0.273 1.00 1.00 C ATOM 290 C ALA A 21 1.464 9.930 -0.523 1.00 1.00 C ATOM 291 O ALA A 21 2.143 10.325 0.426 1.00 1.00 O ATOM 292 CB ALA A 21 0.332 7.931 0.478 1.00 1.00 C ATOM 0 H ALA A 21 -0.584 8.021 -1.846 1.00 1.00 H new ATOM 0 HA ALA A 21 -0.493 9.909 0.331 1.00 1.00 H new ATOM 0 HB1 ALA A 21 0.879 8.129 1.400 1.00 1.00 H new ATOM 0 HB2 ALA A 21 -0.633 7.483 0.718 1.00 1.00 H new ATOM 0 HB3 ALA A 21 0.906 7.244 -0.144 1.00 1.00 H new ATOM 298 N GLY A 22 1.853 10.085 -1.792 1.00 1.00 N ATOM 299 CA GLY A 22 3.101 10.768 -2.113 1.00 1.00 C ATOM 300 C GLY A 22 4.359 9.993 -1.744 1.00 1.00 C ATOM 301 O GLY A 22 5.443 10.574 -1.664 1.00 1.00 O ATOM 0 H GLY A 22 1.328 9.751 -2.600 1.00 1.00 H new ATOM 0 HA2 GLY A 22 3.120 10.979 -3.182 1.00 1.00 H new ATOM 0 HA3 GLY A 22 3.117 11.729 -1.598 1.00 1.00 H new ATOM 305 N MET A 23 4.228 8.689 -1.517 1.00 1.00 N ATOM 306 CA MET A 23 5.380 7.856 -1.160 1.00 1.00 C ATOM 307 C MET A 23 5.773 6.941 -2.323 1.00 1.00 C ATOM 308 O MET A 23 5.185 7.016 -3.402 1.00 1.00 O ATOM 309 CB MET A 23 5.069 7.030 0.087 1.00 1.00 C ATOM 310 CG MET A 23 4.818 7.877 1.325 1.00 1.00 C ATOM 311 SD MET A 23 6.221 8.932 1.743 1.00 1.00 S ATOM 312 CE MET A 23 5.387 10.467 2.144 1.00 1.00 C ATOM 0 H MET A 23 3.343 8.186 -1.573 1.00 1.00 H new ATOM 0 HA MET A 23 6.223 8.512 -0.945 1.00 1.00 H new ATOM 0 HB2 MET A 23 4.192 6.412 -0.105 1.00 1.00 H new ATOM 0 HB3 MET A 23 5.900 6.352 0.282 1.00 1.00 H new ATOM 0 HG2 MET A 23 3.937 8.498 1.163 1.00 1.00 H new ATOM 0 HG3 MET A 23 4.596 7.223 2.169 1.00 1.00 H new ATOM 0 HE1 MET A 23 6.124 11.220 2.423 1.00 1.00 H new ATOM 0 HE2 MET A 23 4.826 10.813 1.276 1.00 1.00 H new ATOM 0 HE3 MET A 23 4.703 10.303 2.977 1.00 1.00 H new ATOM 322 N ARG A 24 6.770 6.077 -2.104 1.00 1.00 N ATOM 323 CA ARG A 24 7.228 5.160 -3.153 1.00 1.00 C ATOM 324 C ARG A 24 7.231 3.700 -2.672 1.00 1.00 C ATOM 325 O ARG A 24 7.402 3.427 -1.485 1.00 1.00 O ATOM 326 CB ARG A 24 8.640 5.550 -3.618 1.00 1.00 C ATOM 327 CG ARG A 24 8.747 6.973 -4.153 1.00 1.00 C ATOM 328 CD ARG A 24 10.148 7.269 -4.680 1.00 1.00 C ATOM 329 NE ARG A 24 10.312 8.676 -5.054 1.00 1.00 N ATOM 330 CZ ARG A 24 11.471 9.218 -5.439 1.00 1.00 C ATOM 331 NH1 ARG A 24 12.578 8.486 -5.491 1.00 1.00 N ATOM 332 NH2 ARG A 24 11.520 10.501 -5.772 1.00 1.00 N ATOM 0 H ARG A 24 7.271 5.993 -1.219 1.00 1.00 H new ATOM 0 HA ARG A 24 6.530 5.241 -3.986 1.00 1.00 H new ATOM 0 HB2 ARG A 24 9.331 5.434 -2.783 1.00 1.00 H new ATOM 0 HB3 ARG A 24 8.960 4.856 -4.395 1.00 1.00 H new ATOM 0 HG2 ARG A 24 8.019 7.118 -4.951 1.00 1.00 H new ATOM 0 HG3 ARG A 24 8.498 7.680 -3.362 1.00 1.00 H new ATOM 0 HD2 ARG A 24 10.883 7.009 -3.919 1.00 1.00 H new ATOM 0 HD3 ARG A 24 10.349 6.639 -5.546 1.00 1.00 H new ATOM 0 HE ARG A 24 9.490 9.279 -5.018 1.00 1.00 H new ATOM 0 HH11 ARG A 24 12.549 7.499 -5.235 1.00 1.00 H new ATOM 0 HH12 ARG A 24 13.457 8.911 -5.786 1.00 1.00 H new ATOM 0 HH21 ARG A 24 10.675 11.070 -5.734 1.00 1.00 H new ATOM 0 HH22 ARG A 24 12.403 10.918 -6.066 1.00 1.00 H new ATOM 346 N PHE A 25 7.055 2.772 -3.621 1.00 1.00 N ATOM 347 CA PHE A 25 7.051 1.328 -3.338 1.00 1.00 C ATOM 348 C PHE A 25 5.995 0.926 -2.296 1.00 1.00 C ATOM 349 O PHE A 25 5.610 1.722 -1.436 1.00 1.00 O ATOM 350 CB PHE A 25 8.438 0.876 -2.869 1.00 1.00 C ATOM 351 CG PHE A 25 9.545 1.186 -3.843 1.00 1.00 C ATOM 352 CD1 PHE A 25 9.666 0.475 -5.028 1.00 1.00 C ATOM 353 CD2 PHE A 25 10.468 2.185 -3.569 1.00 1.00 C ATOM 354 CE1 PHE A 25 10.686 0.754 -5.921 1.00 1.00 C ATOM 355 CE2 PHE A 25 11.489 2.469 -4.458 1.00 1.00 C ATOM 356 CZ PHE A 25 11.597 1.753 -5.635 1.00 1.00 C ATOM 0 H PHE A 25 6.912 2.999 -4.605 1.00 1.00 H new ATOM 0 HA PHE A 25 6.791 0.828 -4.271 1.00 1.00 H new ATOM 0 HB2 PHE A 25 8.662 1.355 -1.916 1.00 1.00 H new ATOM 0 HB3 PHE A 25 8.417 -0.199 -2.689 1.00 1.00 H new ATOM 0 HD1 PHE A 25 8.956 -0.306 -5.257 1.00 1.00 H new ATOM 0 HD2 PHE A 25 10.388 2.748 -2.651 1.00 1.00 H new ATOM 0 HE1 PHE A 25 10.770 0.192 -6.839 1.00 1.00 H new ATOM 0 HE2 PHE A 25 12.201 3.249 -4.233 1.00 1.00 H new ATOM 0 HZ PHE A 25 12.393 1.974 -6.331 1.00 1.00 H new ATOM 460 N LYS A 32 -5.249 -5.635 4.380 1.00 1.00 N ATOM 461 CA LYS A 32 -4.373 -4.510 4.735 1.00 1.00 C ATOM 462 C LYS A 32 -3.356 -4.204 3.622 1.00 1.00 C ATOM 463 O LYS A 32 -3.089 -5.047 2.764 1.00 1.00 O ATOM 464 CB LYS A 32 -3.661 -4.784 6.063 1.00 1.00 C ATOM 465 CG LYS A 32 -4.455 -4.327 7.280 1.00 1.00 C ATOM 466 CD LYS A 32 -4.171 -5.197 8.498 1.00 1.00 C ATOM 467 CE LYS A 32 -5.238 -5.021 9.569 1.00 1.00 C ATOM 468 NZ LYS A 32 -5.250 -6.153 10.539 1.00 1.00 N ATOM 0 HA LYS A 32 -5.001 -3.627 4.851 1.00 1.00 H new ATOM 0 HB2 LYS A 32 -3.464 -5.853 6.147 1.00 1.00 H new ATOM 0 HB3 LYS A 32 -2.694 -4.281 6.059 1.00 1.00 H new ATOM 0 HG2 LYS A 32 -4.207 -3.290 7.508 1.00 1.00 H new ATOM 0 HG3 LYS A 32 -5.520 -4.357 7.052 1.00 1.00 H new ATOM 0 HD2 LYS A 32 -4.126 -6.243 8.197 1.00 1.00 H new ATOM 0 HD3 LYS A 32 -3.195 -4.941 8.910 1.00 1.00 H new ATOM 0 HE2 LYS A 32 -5.064 -4.087 10.104 1.00 1.00 H new ATOM 0 HE3 LYS A 32 -6.216 -4.939 9.096 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 -5.991 -5.993 11.251 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 -5.442 -7.041 10.033 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 -4.325 -6.216 11.011 1.00 1.00 H new ATOM 482 N CYS A 33 -2.792 -2.989 3.648 1.00 1.00 N ATOM 483 CA CYS A 33 -1.821 -2.542 2.633 1.00 1.00 C ATOM 484 C CYS A 33 -0.407 -2.405 3.208 1.00 1.00 C ATOM 485 O CYS A 33 -0.208 -2.428 4.422 1.00 1.00 O ATOM 486 CB CYS A 33 -2.184 -1.140 2.148 1.00 1.00 C ATOM 487 SG CYS A 33 -1.611 -0.737 0.453 1.00 1.00 S ATOM 0 H CYS A 33 -2.992 -2.292 4.365 1.00 1.00 H new ATOM 0 HA CYS A 33 -1.849 -3.290 1.840 1.00 1.00 H new ATOM 0 HB2 CYS A 33 -3.268 -1.027 2.186 1.00 1.00 H new ATOM 0 HB3 CYS A 33 -1.763 -0.411 2.841 1.00 1.00 H new ATOM 492 N HIS A 34 0.566 -2.264 2.309 1.00 1.00 N ATOM 493 CA HIS A 34 1.954 -2.029 2.695 1.00 1.00 C ATOM 494 C HIS A 34 2.491 -0.782 1.963 1.00 1.00 C ATOM 495 O HIS A 34 2.477 -0.738 0.734 1.00 1.00 O ATOM 496 CB HIS A 34 2.814 -3.256 2.365 1.00 1.00 C ATOM 497 CG HIS A 34 3.608 -3.768 3.529 1.00 1.00 C ATOM 498 ND1 HIS A 34 4.735 -3.136 4.009 1.00 1.00 N ATOM 499 CD2 HIS A 34 3.438 -4.867 4.305 1.00 1.00 C ATOM 500 CE1 HIS A 34 5.225 -3.820 5.029 1.00 1.00 C ATOM 501 NE2 HIS A 34 4.456 -4.875 5.228 1.00 1.00 N ATOM 0 H HIS A 34 0.415 -2.309 1.301 1.00 1.00 H new ATOM 0 HA HIS A 34 2.002 -1.857 3.770 1.00 1.00 H new ATOM 0 HB2 HIS A 34 2.167 -4.054 1.999 1.00 1.00 H new ATOM 0 HB3 HIS A 34 3.497 -3.002 1.554 1.00 1.00 H new ATOM 0 HD2 HIS A 34 2.650 -5.599 4.214 1.00 1.00 H new ATOM 0 HE1 HIS A 34 6.103 -3.560 5.601 1.00 1.00 H new ATOM 0 HE2 HIS A 34 4.595 -5.582 5.950 1.00 1.00 H new ATOM 509 N CYS A 35 2.965 0.229 2.705 1.00 1.00 N ATOM 510 CA CYS A 35 3.520 1.438 2.074 1.00 1.00 C ATOM 511 C CYS A 35 4.942 1.699 2.589 1.00 1.00 C ATOM 512 O CYS A 35 5.217 1.497 3.771 1.00 1.00 O ATOM 513 CB CYS A 35 2.651 2.677 2.321 1.00 1.00 C ATOM 514 SG CYS A 35 1.418 2.989 1.001 1.00 1.00 S ATOM 0 H CYS A 35 2.977 0.237 3.725 1.00 1.00 H new ATOM 0 HA CYS A 35 3.540 1.256 1.000 1.00 1.00 H new ATOM 0 HB2 CYS A 35 2.131 2.561 3.272 1.00 1.00 H new ATOM 0 HB3 CYS A 35 3.297 3.550 2.416 1.00 1.00 H new ATOM 519 N THR A 36 5.847 2.149 1.714 1.00 1.00 N ATOM 520 CA THR A 36 7.229 2.421 2.134 1.00 1.00 C ATOM 521 C THR A 36 7.618 3.894 1.930 1.00 1.00 C ATOM 522 O THR A 36 7.842 4.324 0.799 1.00 1.00 O ATOM 523 CB THR A 36 8.229 1.535 1.364 1.00 1.00 C ATOM 524 OG1 THR A 36 7.826 0.162 1.436 1.00 1.00 O ATOM 525 CG2 THR A 36 9.634 1.684 1.930 1.00 1.00 C ATOM 0 H THR A 36 5.655 2.330 0.729 1.00 1.00 H new ATOM 0 HA THR A 36 7.274 2.191 3.198 1.00 1.00 H new ATOM 0 HB THR A 36 8.237 1.858 0.323 1.00 1.00 H new ATOM 0 HG1 THR A 36 8.466 -0.393 0.943 1.00 1.00 H new ATOM 0 HG21 THR A 36 10.321 1.049 1.370 1.00 1.00 H new ATOM 0 HG22 THR A 36 9.951 2.724 1.847 1.00 1.00 H new ATOM 0 HG23 THR A 36 9.637 1.386 2.978 1.00 1.00 H new ATOM 533 N PRO A 37 7.709 4.690 3.022 1.00 1.00 N ATOM 534 CA PRO A 37 8.089 6.106 2.940 1.00 1.00 C ATOM 535 C PRO A 37 9.596 6.301 2.710 1.00 1.00 C ATOM 536 O PRO A 37 10.397 5.438 3.072 1.00 1.00 O ATOM 537 CB PRO A 37 7.678 6.657 4.303 1.00 1.00 C ATOM 538 CG PRO A 37 7.826 5.500 5.225 1.00 1.00 C ATOM 539 CD PRO A 37 7.449 4.282 4.422 1.00 1.00 C ATOM 0 HA PRO A 37 7.612 6.608 2.098 1.00 1.00 H new ATOM 0 HB2 PRO A 37 8.314 7.490 4.604 1.00 1.00 H new ATOM 0 HB3 PRO A 37 6.653 7.027 4.290 1.00 1.00 H new ATOM 0 HG2 PRO A 37 8.849 5.423 5.595 1.00 1.00 H new ATOM 0 HG3 PRO A 37 7.180 5.609 6.096 1.00 1.00 H new ATOM 0 HD2 PRO A 37 8.047 3.416 4.704 1.00 1.00 H new ATOM 0 HD3 PRO A 37 6.404 4.011 4.573 1.00 1.00 H new