USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 150 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Set 1.1: A 4 GLN : amide:sc= 1.52 K(o=2.5,f=-8.7!) USER MOD Set 1.2: A 21 ASN : amide:sc= 0.963 K(o=2.5,f=-7.5!) USER MOD Single : A 1 GLY N :NH3+ 177:sc= -1.75! (180deg=-1.76!) USER MOD Single : A 3 SER OG : rot 40:sc= 0.779 USER MOD Single : A 12 GLN : amide:sc= 0.752 K(o=0.75,f=-3.4!) USER MOD Single : A 13 THR OG1 : rot 150:sc= -0.0527 USER MOD Single : A 14 TYR OH : rot 133:sc= 1.23 USER MOD Single : A 18 SER OG : rot 19:sc= 1.61 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.016 -0.193 -1.519 1.00 0.00 N ATOM 2 CA GLY A 1 1.984 0.672 -2.201 1.00 0.00 C ATOM 3 C GLY A 1 3.415 0.742 -1.658 1.00 0.00 C ATOM 4 O GLY A 1 4.324 0.278 -2.333 1.00 0.00 O ATOM 0 H2 GLY A 1 0.084 -0.095 -1.970 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.040 0.351 -3.241 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.580 1.684 -2.202 1.00 0.00 H new ATOM 8 N LEU A 2 3.611 1.372 -0.494 1.00 0.00 N ATOM 9 CA LEU A 2 4.881 1.857 0.095 1.00 0.00 C ATOM 10 C LEU A 2 6.204 1.459 -0.618 1.00 0.00 C ATOM 11 O LEU A 2 6.798 2.312 -1.281 1.00 0.00 O ATOM 12 CB LEU A 2 4.882 1.508 1.600 1.00 0.00 C ATOM 13 CG LEU A 2 6.095 2.051 2.384 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.105 3.578 2.455 1.00 0.00 C ATOM 15 CD2 LEU A 2 6.071 1.508 3.811 1.00 0.00 C ATOM 0 H LEU A 2 2.822 1.577 0.119 1.00 0.00 H new ATOM 0 HA LEU A 2 4.888 2.936 -0.062 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.970 1.899 2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.852 0.424 1.708 1.00 0.00 H new ATOM 0 HG LEU A 2 6.989 1.724 1.853 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.978 3.910 3.017 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.145 3.989 1.446 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.200 3.925 2.953 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.929 1.894 4.362 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.152 1.823 4.305 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.115 0.419 3.787 1.00 0.00 H new ATOM 27 N SER A 3 6.657 0.210 -0.434 1.00 0.00 N ATOM 28 CA SER A 3 7.860 -0.487 -0.942 1.00 0.00 C ATOM 29 C SER A 3 8.194 -1.713 -0.064 1.00 0.00 C ATOM 30 O SER A 3 8.891 -1.586 0.947 1.00 0.00 O ATOM 31 CB SER A 3 9.097 0.422 -1.083 1.00 0.00 C ATOM 32 OG SER A 3 9.515 0.937 0.169 1.00 0.00 O ATOM 0 H SER A 3 6.117 -0.425 0.154 1.00 0.00 H new ATOM 0 HA SER A 3 7.607 -0.815 -1.950 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.913 -0.142 -1.535 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.867 1.247 -1.757 1.00 0.00 H new ATOM 0 HG SER A 3 9.437 0.239 0.852 1.00 0.00 H new ATOM 38 N GLN A 4 7.663 -2.892 -0.399 1.00 0.00 N ATOM 39 CA GLN A 4 7.647 -4.093 0.458 1.00 0.00 C ATOM 40 C GLN A 4 7.432 -5.428 -0.291 1.00 0.00 C ATOM 41 O GLN A 4 7.623 -6.497 0.293 1.00 0.00 O ATOM 42 CB GLN A 4 6.487 -3.877 1.454 1.00 0.00 C ATOM 43 CG GLN A 4 6.149 -4.992 2.455 1.00 0.00 C ATOM 44 CD GLN A 4 7.313 -5.486 3.305 1.00 0.00 C ATOM 45 OE1 GLN A 4 7.529 -6.684 3.458 1.00 0.00 O ATOM 46 NE2 GLN A 4 8.059 -4.616 3.940 1.00 0.00 N ATOM 0 H GLN A 4 7.216 -3.048 -1.303 1.00 0.00 H new ATOM 0 HA GLN A 4 8.626 -4.193 0.926 1.00 0.00 H new ATOM 0 HB2 GLN A 4 6.708 -2.976 2.027 1.00 0.00 H new ATOM 0 HB3 GLN A 4 5.588 -3.672 0.873 1.00 0.00 H new ATOM 0 HG2 GLN A 4 5.363 -4.633 3.120 1.00 0.00 H new ATOM 0 HG3 GLN A 4 5.739 -5.839 1.904 1.00 0.00 H new ATOM 0 HE21 GLN A 4 7.890 -3.617 3.822 1.00 0.00 H new ATOM 0 HE22 GLN A 4 8.809 -4.938 4.553 1.00 0.00 H new ATOM 55 N GLY A 5 6.931 -5.410 -1.525 1.00 0.00 N ATOM 56 CA GLY A 5 5.737 -6.200 -1.834 1.00 0.00 C ATOM 57 C GLY A 5 5.649 -6.831 -3.223 1.00 0.00 C ATOM 58 O GLY A 5 6.604 -7.424 -3.718 1.00 0.00 O ATOM 0 H GLY A 5 7.316 -4.877 -2.305 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.662 -6.999 -1.096 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.866 -5.559 -1.700 1.00 0.00 H new ATOM 62 N VAL A 6 4.421 -6.855 -3.758 1.00 0.00 N ATOM 63 CA VAL A 6 4.015 -7.586 -4.975 1.00 0.00 C ATOM 64 C VAL A 6 2.904 -6.857 -5.743 1.00 0.00 C ATOM 65 O VAL A 6 3.015 -6.688 -6.952 1.00 0.00 O ATOM 66 CB VAL A 6 3.529 -9.021 -4.643 1.00 0.00 C ATOM 67 CG1 VAL A 6 3.177 -9.817 -5.908 1.00 0.00 C ATOM 68 CG2 VAL A 6 4.566 -9.858 -3.877 1.00 0.00 C ATOM 0 H VAL A 6 3.645 -6.343 -3.338 1.00 0.00 H new ATOM 0 HA VAL A 6 4.905 -7.638 -5.603 1.00 0.00 H new ATOM 0 HB VAL A 6 2.650 -8.861 -4.018 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.842 -10.816 -5.628 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.381 -9.306 -6.450 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.058 -9.896 -6.545 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.159 -10.849 -3.679 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.472 -9.951 -4.475 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.804 -9.368 -2.933 1.00 0.00 H new ATOM 78 N GLU A 7 1.814 -6.481 -5.064 1.00 0.00 N ATOM 79 CA GLU A 7 0.549 -6.057 -5.689 1.00 0.00 C ATOM 80 C GLU A 7 -0.251 -5.028 -4.846 1.00 0.00 C ATOM 81 O GLU A 7 -0.564 -3.979 -5.407 1.00 0.00 O ATOM 82 CB GLU A 7 -0.253 -7.319 -6.087 1.00 0.00 C ATOM 83 CG GLU A 7 -1.700 -7.084 -6.539 1.00 0.00 C ATOM 84 CD GLU A 7 -2.404 -8.430 -6.764 1.00 0.00 C ATOM 85 OE1 GLU A 7 -2.712 -9.092 -5.745 1.00 0.00 O ATOM 86 OE2 GLU A 7 -2.608 -8.801 -7.942 1.00 0.00 O ATOM 0 H GLU A 7 1.783 -6.461 -4.045 1.00 0.00 H new ATOM 0 HA GLU A 7 0.773 -5.495 -6.596 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.280 -7.825 -6.892 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.266 -8.000 -5.236 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.236 -6.505 -5.786 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.712 -6.499 -7.459 1.00 0.00 H new ATOM 93 N PRO A 8 -0.567 -5.231 -3.542 1.00 0.00 N ATOM 94 CA PRO A 8 -1.615 -4.456 -2.862 1.00 0.00 C ATOM 95 C PRO A 8 -1.229 -3.888 -1.472 1.00 0.00 C ATOM 96 O PRO A 8 -1.198 -4.621 -0.484 1.00 0.00 O ATOM 97 CB PRO A 8 -2.744 -5.487 -2.731 1.00 0.00 C ATOM 98 CG PRO A 8 -2.009 -6.827 -2.552 1.00 0.00 C ATOM 99 CD PRO A 8 -0.540 -6.501 -2.839 1.00 0.00 C ATOM 0 HA PRO A 8 -1.860 -3.555 -3.424 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.387 -5.268 -1.879 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.380 -5.496 -3.616 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.139 -7.219 -1.543 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.389 -7.583 -3.239 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.036 -6.429 -1.916 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.075 -7.278 -3.445 1.00 0.00 H new ATOM 107 N ASP A 9 -1.021 -2.572 -1.357 1.00 0.00 N ATOM 108 CA ASP A 9 -1.341 -1.852 -0.109 1.00 0.00 C ATOM 109 C ASP A 9 -2.865 -1.899 0.120 1.00 0.00 C ATOM 110 O ASP A 9 -3.649 -1.856 -0.831 1.00 0.00 O ATOM 111 CB ASP A 9 -1.007 -0.344 -0.176 1.00 0.00 C ATOM 112 CG ASP A 9 0.442 0.122 -0.360 1.00 0.00 C ATOM 113 OD1 ASP A 9 0.765 1.202 0.204 1.00 0.00 O ATOM 0 H ASP A 9 -0.638 -1.986 -2.099 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.754 -2.335 0.673 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.588 0.079 -0.996 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.377 0.109 0.744 1.00 0.00 H new ATOM 118 N ILE A 10 -3.310 -1.781 1.372 1.00 0.00 N ATOM 119 CA ILE A 10 -4.692 -1.414 1.731 1.00 0.00 C ATOM 120 C ILE A 10 -4.893 0.117 1.569 1.00 0.00 C ATOM 121 O ILE A 10 -5.422 0.797 2.445 1.00 0.00 O ATOM 122 CB ILE A 10 -5.072 -1.950 3.142 1.00 0.00 C ATOM 123 CG1 ILE A 10 -4.509 -3.371 3.407 1.00 0.00 C ATOM 124 CG2 ILE A 10 -6.611 -1.973 3.274 1.00 0.00 C ATOM 125 CD1 ILE A 10 -4.917 -3.987 4.751 1.00 0.00 C ATOM 0 H ILE A 10 -2.714 -1.940 2.184 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.386 -1.897 1.043 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.629 -1.283 3.882 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.839 -4.032 2.606 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.421 -3.330 3.358 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.886 -2.347 4.260 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.002 -0.964 3.147 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.032 -2.624 2.508 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.476 -4.979 4.845 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.563 -3.353 5.564 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.003 -4.067 4.800 1.00 0.00 H new ATOM 137 N GLY A 11 -4.404 0.694 0.463 1.00 0.00 N ATOM 138 CA GLY A 11 -4.378 2.145 0.205 1.00 0.00 C ATOM 139 C GLY A 11 -3.445 2.957 1.119 1.00 0.00 C ATOM 140 O GLY A 11 -3.573 4.176 1.204 1.00 0.00 O ATOM 0 H GLY A 11 -4.003 0.150 -0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.078 2.308 -0.830 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.391 2.534 0.309 1.00 0.00 H new ATOM 144 N GLN A 12 -2.547 2.289 1.849 1.00 0.00 N ATOM 145 CA GLN A 12 -1.767 2.837 2.968 1.00 0.00 C ATOM 146 C GLN A 12 -0.709 3.879 2.566 1.00 0.00 C ATOM 147 O GLN A 12 -0.301 4.691 3.398 1.00 0.00 O ATOM 148 CB GLN A 12 -1.087 1.670 3.703 1.00 0.00 C ATOM 149 CG GLN A 12 -2.098 0.753 4.415 1.00 0.00 C ATOM 150 CD GLN A 12 -1.650 -0.703 4.435 1.00 0.00 C ATOM 151 OE1 GLN A 12 -1.411 -1.303 3.397 1.00 0.00 O ATOM 152 NE2 GLN A 12 -1.557 -1.308 5.590 1.00 0.00 N ATOM 0 H GLN A 12 -2.333 1.308 1.670 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.471 3.370 3.607 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.509 1.083 2.989 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.383 2.066 4.435 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.241 1.100 5.438 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.064 0.826 3.916 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.759 -0.798 6.450 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.283 -2.290 5.631 1.00 0.00 H new ATOM 161 N THR A 13 -0.226 3.878 1.322 1.00 0.00 N ATOM 162 CA THR A 13 0.701 4.906 0.804 1.00 0.00 C ATOM 163 C THR A 13 0.525 5.108 -0.701 1.00 0.00 C ATOM 164 O THR A 13 0.367 6.241 -1.150 1.00 0.00 O ATOM 165 CB THR A 13 2.161 4.561 1.147 1.00 0.00 C ATOM 166 OG1 THR A 13 2.297 4.376 2.539 1.00 0.00 O ATOM 167 CG2 THR A 13 3.131 5.683 0.783 1.00 0.00 C ATOM 0 H THR A 13 -0.464 3.162 0.635 1.00 0.00 H new ATOM 0 HA THR A 13 0.454 5.847 1.295 1.00 0.00 H new ATOM 0 HB THR A 13 2.397 3.663 0.577 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.012 3.730 2.715 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.146 5.386 1.046 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.076 5.878 -0.288 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.864 6.587 1.330 1.00 0.00 H new ATOM 175 N TYR A 14 0.476 4.012 -1.459 1.00 0.00 N ATOM 176 CA TYR A 14 -0.168 3.930 -2.782 1.00 0.00 C ATOM 177 C TYR A 14 -1.255 2.836 -2.680 1.00 0.00 C ATOM 178 O TYR A 14 -1.628 2.463 -1.564 1.00 0.00 O ATOM 179 CB TYR A 14 0.851 3.711 -3.937 1.00 0.00 C ATOM 180 CG TYR A 14 2.316 4.050 -3.683 1.00 0.00 C ATOM 181 CD1 TYR A 14 2.703 5.321 -3.210 1.00 0.00 C ATOM 182 CD2 TYR A 14 3.303 3.069 -3.904 1.00 0.00 C ATOM 183 CE1 TYR A 14 4.042 5.563 -2.844 1.00 0.00 C ATOM 184 CE2 TYR A 14 4.634 3.296 -3.513 1.00 0.00 C ATOM 185 CZ TYR A 14 5.001 4.534 -2.951 1.00 0.00 C ATOM 186 OH TYR A 14 6.261 4.721 -2.481 1.00 0.00 O ATOM 0 H TYR A 14 0.893 3.129 -1.166 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.633 4.879 -3.047 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.799 2.663 -4.232 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.517 4.300 -4.791 1.00 0.00 H new ATOM 0 HD1 TYR A 14 1.971 6.111 -3.128 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.035 2.136 -4.377 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.334 6.537 -2.481 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.375 2.521 -3.644 1.00 0.00 H new ATOM 0 HH TYR A 14 6.527 3.947 -1.942 1.00 0.00 H new ATOM 196 N PHE A 15 -1.761 2.293 -3.788 1.00 0.00 N ATOM 197 CA PHE A 15 -2.415 0.974 -3.794 1.00 0.00 C ATOM 198 C PHE A 15 -1.467 -0.102 -4.336 1.00 0.00 C ATOM 199 O PHE A 15 -1.289 -1.149 -3.726 1.00 0.00 O ATOM 200 CB PHE A 15 -3.721 1.035 -4.594 1.00 0.00 C ATOM 201 CG PHE A 15 -4.841 1.716 -3.832 1.00 0.00 C ATOM 202 CD1 PHE A 15 -5.653 0.966 -2.960 1.00 0.00 C ATOM 203 CD2 PHE A 15 -5.041 3.103 -3.954 1.00 0.00 C ATOM 204 CE1 PHE A 15 -6.668 1.599 -2.220 1.00 0.00 C ATOM 205 CE2 PHE A 15 -6.051 3.738 -3.209 1.00 0.00 C ATOM 206 CZ PHE A 15 -6.865 2.986 -2.342 1.00 0.00 C ATOM 0 H PHE A 15 -1.732 2.746 -4.701 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.663 0.699 -2.769 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.546 1.568 -5.528 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.029 0.023 -4.857 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.496 -0.098 -2.859 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.418 3.681 -4.621 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.296 1.020 -1.559 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -6.202 4.803 -3.302 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.641 3.474 -1.770 1.00 0.00 H new ATOM 216 N GLU A 16 -0.822 0.179 -5.458 1.00 0.00 N ATOM 217 CA GLU A 16 0.121 -0.664 -6.188 1.00 0.00 C ATOM 218 C GLU A 16 1.421 -0.984 -5.411 1.00 0.00 C ATOM 219 O GLU A 16 2.364 -0.202 -5.468 1.00 0.00 O ATOM 220 CB GLU A 16 0.397 -0.025 -7.573 1.00 0.00 C ATOM 221 CG GLU A 16 0.714 1.489 -7.617 1.00 0.00 C ATOM 222 CD GLU A 16 -0.542 2.380 -7.590 1.00 0.00 C ATOM 223 OE1 GLU A 16 -1.086 2.667 -8.678 1.00 0.00 O ATOM 224 OE2 GLU A 16 -0.978 2.751 -6.470 1.00 0.00 O ATOM 0 H GLU A 16 -0.954 1.077 -5.923 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.343 -1.641 -6.323 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.234 -0.556 -8.026 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.474 -0.204 -8.204 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.349 1.744 -6.769 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.285 1.707 -8.520 1.00 0.00 H new ATOM 231 N GLU A 17 1.461 -2.141 -4.718 1.00 0.00 N ATOM 232 CA GLU A 17 2.616 -3.002 -4.331 1.00 0.00 C ATOM 233 C GLU A 17 2.550 -3.626 -2.908 1.00 0.00 C ATOM 234 O GLU A 17 2.592 -4.857 -2.767 1.00 0.00 O ATOM 235 CB GLU A 17 3.988 -2.371 -4.673 1.00 0.00 C ATOM 236 CG GLU A 17 5.215 -3.275 -4.514 1.00 0.00 C ATOM 237 CD GLU A 17 5.983 -3.038 -3.210 1.00 0.00 C ATOM 238 OE1 GLU A 17 5.371 -2.969 -2.124 1.00 0.00 O ATOM 239 OE2 GLU A 17 7.230 -3.085 -3.210 1.00 0.00 O ATOM 0 H GLU A 17 0.591 -2.547 -4.374 1.00 0.00 H new ATOM 0 HA GLU A 17 2.513 -3.872 -4.979 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.954 -2.020 -5.704 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.127 -1.493 -4.042 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.897 -4.317 -4.555 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.887 -3.114 -5.357 1.00 0.00 H new ATOM 246 N SER A 18 2.489 -2.827 -1.836 1.00 0.00 N ATOM 247 CA SER A 18 2.850 -3.265 -0.468 1.00 0.00 C ATOM 248 C SER A 18 1.821 -4.102 0.296 1.00 0.00 C ATOM 249 O SER A 18 1.184 -3.628 1.232 1.00 0.00 O ATOM 250 CB SER A 18 3.305 -2.094 0.403 1.00 0.00 C ATOM 251 OG SER A 18 4.552 -1.633 -0.048 1.00 0.00 O ATOM 0 H SER A 18 2.188 -1.854 -1.885 1.00 0.00 H new ATOM 0 HA SER A 18 3.674 -3.951 -0.662 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.571 -1.289 0.362 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.376 -2.407 1.445 1.00 0.00 H new ATOM 0 HG SER A 18 4.701 -1.939 -0.967 1.00 0.00 H new ATOM 257 N ARG A 19 1.797 -5.401 -0.021 1.00 0.00 N ATOM 258 CA ARG A 19 1.195 -6.536 0.714 1.00 0.00 C ATOM 259 C ARG A 19 1.461 -6.561 2.237 1.00 0.00 C ATOM 260 O ARG A 19 2.225 -7.405 2.699 1.00 0.00 O ATOM 261 CB ARG A 19 1.598 -7.870 0.021 1.00 0.00 C ATOM 262 CG ARG A 19 3.089 -8.004 -0.388 1.00 0.00 C ATOM 263 CD ARG A 19 3.836 -9.215 0.195 1.00 0.00 C ATOM 264 NE ARG A 19 4.060 -9.024 1.636 1.00 0.00 N ATOM 265 CZ ARG A 19 5.125 -8.568 2.264 1.00 0.00 C ATOM 266 NH1 ARG A 19 6.321 -8.598 1.757 1.00 0.00 N ATOM 267 NH2 ARG A 19 4.994 -8.007 3.428 1.00 0.00 N ATOM 0 H ARG A 19 2.240 -5.723 -0.881 1.00 0.00 H new ATOM 0 HA ARG A 19 0.115 -6.399 0.658 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.351 -8.693 0.691 1.00 0.00 H new ATOM 0 HB3 ARG A 19 0.985 -7.991 -0.872 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.145 -8.055 -1.475 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.612 -7.097 -0.085 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.259 -10.124 0.026 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.790 -9.344 -0.316 1.00 0.00 H new ATOM 0 HE ARG A 19 3.277 -9.282 2.237 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.471 -8.989 0.827 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.110 -8.230 2.289 1.00 0.00 H new ATOM 0 HH21 ARG A 19 4.070 -7.921 3.852 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.815 -7.652 3.918 1.00 0.00 H new ATOM 281 N ILE A 20 0.790 -5.721 3.026 1.00 0.00 N ATOM 282 CA ILE A 20 0.914 -5.592 4.497 1.00 0.00 C ATOM 283 C ILE A 20 2.290 -5.037 4.925 1.00 0.00 C ATOM 284 O ILE A 20 3.338 -5.650 4.689 1.00 0.00 O ATOM 285 CB ILE A 20 0.499 -6.897 5.236 1.00 0.00 C ATOM 286 CG1 ILE A 20 -1.012 -7.155 5.016 1.00 0.00 C ATOM 287 CG2 ILE A 20 0.830 -6.861 6.740 1.00 0.00 C ATOM 288 CD1 ILE A 20 -1.492 -8.536 5.481 1.00 0.00 C ATOM 0 H ILE A 20 0.103 -5.071 2.644 1.00 0.00 H new ATOM 0 HA ILE A 20 0.194 -4.838 4.817 1.00 0.00 H new ATOM 0 HB ILE A 20 1.081 -7.716 4.813 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.580 -6.389 5.544 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.237 -7.044 3.955 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.518 -7.797 7.204 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.904 -6.730 6.873 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.302 -6.031 7.209 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.561 -8.633 5.290 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.954 -9.311 4.935 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.303 -8.647 6.549 1.00 0.00 H new ATOM 300 N ASN A 21 2.275 -3.854 5.548 1.00 0.00 N ATOM 301 CA ASN A 21 3.425 -3.124 6.108 1.00 0.00 C ATOM 302 C ASN A 21 3.029 -2.101 7.208 1.00 0.00 C ATOM 303 O ASN A 21 3.886 -1.672 7.980 1.00 0.00 O ATOM 304 CB ASN A 21 4.136 -2.389 4.943 1.00 0.00 C ATOM 305 CG ASN A 21 5.591 -2.006 5.195 1.00 0.00 C ATOM 306 OD1 ASN A 21 6.488 -2.359 4.451 1.00 0.00 O ATOM 307 ND2 ASN A 21 5.915 -1.257 6.218 1.00 0.00 N ATOM 0 H ASN A 21 1.402 -3.344 5.685 1.00 0.00 H new ATOM 0 HA ASN A 21 4.081 -3.849 6.590 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.094 -3.023 4.058 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.575 -1.483 4.713 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.888 -0.991 6.367 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.194 -0.939 6.866 1.00 0.00 H new