USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=4 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 Single : A 1 GLY N :NH3+ 180:sc= -0.388 (180deg=-0.388) USER MOD Single : A 3 SER OG : rot 42:sc= 0.645 USER MOD Single : A 4 GLN : amide:sc= 0.47 K(o=0.47,f=-0.065) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 13 THR OG1 : rot -6:sc= 0.639 USER MOD Single : A 14 TYR OH : rot -33:sc= 1.21 USER MOD Single : A 18 SER OG : rot 81:sc= 1.22 USER MOD Single : A 21 ASN : amide:sc= 0.969 K(o=0.97,f=-0.057) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.212 -1.645 0.543 1.00 0.00 N ATOM 2 CA GLY A 1 1.438 -0.291 0.037 1.00 0.00 C ATOM 3 C GLY A 1 2.841 0.246 0.339 1.00 0.00 C ATOM 4 O GLY A 1 3.624 -0.389 1.044 1.00 0.00 O ATOM 0 H2 GLY A 1 0.246 -1.948 0.306 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.278 -0.283 -1.041 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.698 0.380 0.474 1.00 0.00 H new ATOM 8 N LEU A 2 3.167 1.417 -0.210 1.00 0.00 N ATOM 9 CA LEU A 2 4.454 2.130 -0.095 1.00 0.00 C ATOM 10 C LEU A 2 5.730 1.324 -0.457 1.00 0.00 C ATOM 11 O LEU A 2 6.260 1.544 -1.547 1.00 0.00 O ATOM 12 CB LEU A 2 4.525 2.858 1.263 1.00 0.00 C ATOM 13 CG LEU A 2 5.810 3.675 1.510 1.00 0.00 C ATOM 14 CD1 LEU A 2 6.074 4.733 0.436 1.00 0.00 C ATOM 15 CD2 LEU A 2 5.723 4.390 2.857 1.00 0.00 C ATOM 0 H LEU A 2 2.500 1.932 -0.786 1.00 0.00 H new ATOM 0 HA LEU A 2 4.459 2.873 -0.892 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.668 3.527 1.342 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.426 2.119 2.058 1.00 0.00 H new ATOM 0 HG LEU A 2 6.629 2.956 1.487 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.993 5.270 0.672 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.176 4.248 -0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.241 5.435 0.405 1.00 0.00 H new ATOM 0 HD21 LEU A 2 6.634 4.964 3.024 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.865 5.062 2.857 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.608 3.654 3.653 1.00 0.00 H new ATOM 27 N SER A 3 6.292 0.479 0.424 1.00 0.00 N ATOM 28 CA SER A 3 7.591 -0.187 0.168 1.00 0.00 C ATOM 29 C SER A 3 7.918 -1.414 1.048 1.00 0.00 C ATOM 30 O SER A 3 8.528 -1.281 2.115 1.00 0.00 O ATOM 31 CB SER A 3 8.743 0.834 0.249 1.00 0.00 C ATOM 32 OG SER A 3 8.888 1.371 1.549 1.00 0.00 O ATOM 0 H SER A 3 5.871 0.238 1.321 1.00 0.00 H new ATOM 0 HA SER A 3 7.486 -0.589 -0.840 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.674 0.353 -0.050 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.560 1.643 -0.458 1.00 0.00 H new ATOM 0 HG SER A 3 8.783 0.657 2.212 1.00 0.00 H new ATOM 38 N GLN A 4 7.602 -2.622 0.575 1.00 0.00 N ATOM 39 CA GLN A 4 8.088 -3.927 1.066 1.00 0.00 C ATOM 40 C GLN A 4 7.917 -5.096 0.059 1.00 0.00 C ATOM 41 O GLN A 4 8.421 -6.188 0.317 1.00 0.00 O ATOM 42 CB GLN A 4 7.406 -4.266 2.413 1.00 0.00 C ATOM 43 CG GLN A 4 8.246 -5.139 3.366 1.00 0.00 C ATOM 44 CD GLN A 4 9.564 -4.527 3.850 1.00 0.00 C ATOM 45 OE1 GLN A 4 10.445 -5.217 4.336 1.00 0.00 O ATOM 46 NE2 GLN A 4 9.774 -3.231 3.780 1.00 0.00 N ATOM 0 H GLN A 4 6.960 -2.729 -0.210 1.00 0.00 H new ATOM 0 HA GLN A 4 9.164 -3.819 1.201 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.157 -3.335 2.922 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.466 -4.778 2.208 1.00 0.00 H new ATOM 0 HG2 GLN A 4 7.638 -5.379 4.238 1.00 0.00 H new ATOM 0 HG3 GLN A 4 8.468 -6.080 2.864 1.00 0.00 H new ATOM 0 HE21 GLN A 4 9.062 -2.620 3.380 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.649 -2.837 4.125 1.00 0.00 H new ATOM 55 N GLY A 5 7.246 -4.895 -1.082 1.00 0.00 N ATOM 56 CA GLY A 5 7.083 -5.850 -2.185 1.00 0.00 C ATOM 57 C GLY A 5 5.623 -6.159 -2.544 1.00 0.00 C ATOM 58 O GLY A 5 5.059 -7.079 -1.963 1.00 0.00 O ATOM 0 H GLY A 5 6.775 -4.010 -1.271 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.586 -5.456 -3.068 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.585 -6.781 -1.921 1.00 0.00 H new ATOM 62 N VAL A 6 5.045 -5.411 -3.492 1.00 0.00 N ATOM 63 CA VAL A 6 3.860 -5.655 -4.363 1.00 0.00 C ATOM 64 C VAL A 6 2.840 -6.728 -3.936 1.00 0.00 C ATOM 65 O VAL A 6 3.044 -7.907 -4.224 1.00 0.00 O ATOM 66 CB VAL A 6 4.324 -5.929 -5.817 1.00 0.00 C ATOM 67 CG1 VAL A 6 3.147 -5.966 -6.808 1.00 0.00 C ATOM 68 CG2 VAL A 6 5.297 -4.857 -6.334 1.00 0.00 C ATOM 0 H VAL A 6 5.442 -4.495 -3.703 1.00 0.00 H new ATOM 0 HA VAL A 6 3.295 -4.728 -4.263 1.00 0.00 H new ATOM 0 HB VAL A 6 4.816 -6.900 -5.768 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.523 -6.161 -7.812 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.454 -6.757 -6.520 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.629 -5.007 -6.794 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.592 -5.095 -7.356 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.809 -3.883 -6.315 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.182 -4.832 -5.698 1.00 0.00 H new ATOM 78 N GLU A 7 1.680 -6.315 -3.392 1.00 0.00 N ATOM 79 CA GLU A 7 0.361 -6.909 -3.734 1.00 0.00 C ATOM 80 C GLU A 7 -0.880 -5.992 -3.481 1.00 0.00 C ATOM 81 O GLU A 7 -1.581 -5.730 -4.458 1.00 0.00 O ATOM 82 CB GLU A 7 0.168 -8.327 -3.137 1.00 0.00 C ATOM 83 CG GLU A 7 -0.969 -9.130 -3.791 1.00 0.00 C ATOM 84 CD GLU A 7 -1.020 -10.550 -3.208 1.00 0.00 C ATOM 85 OE1 GLU A 7 -1.333 -10.719 -2.007 1.00 0.00 O ATOM 86 OE2 GLU A 7 -0.626 -11.521 -3.892 1.00 0.00 O ATOM 0 H GLU A 7 1.624 -5.563 -2.705 1.00 0.00 H new ATOM 0 HA GLU A 7 0.404 -7.009 -4.819 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.099 -8.884 -3.241 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.032 -8.237 -2.069 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -1.921 -8.627 -3.625 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.817 -9.177 -4.869 1.00 0.00 H new ATOM 93 N PRO A 8 -1.240 -5.566 -2.240 1.00 0.00 N ATOM 94 CA PRO A 8 -2.652 -5.563 -1.823 1.00 0.00 C ATOM 95 C PRO A 8 -3.112 -4.394 -0.909 1.00 0.00 C ATOM 96 O PRO A 8 -4.098 -4.559 -0.191 1.00 0.00 O ATOM 97 CB PRO A 8 -2.704 -6.872 -1.020 1.00 0.00 C ATOM 98 CG PRO A 8 -1.407 -6.793 -0.204 1.00 0.00 C ATOM 99 CD PRO A 8 -0.513 -5.843 -1.014 1.00 0.00 C ATOM 0 HA PRO A 8 -3.308 -5.457 -2.687 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.586 -6.925 -0.382 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.726 -7.748 -1.668 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.590 -6.409 0.800 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.947 -7.774 -0.091 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -0.315 -4.925 -0.461 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.453 -6.301 -1.227 1.00 0.00 H new ATOM 107 N ASP A 9 -2.358 -3.296 -0.786 1.00 0.00 N ATOM 108 CA ASP A 9 -2.460 -2.411 0.389 1.00 0.00 C ATOM 109 C ASP A 9 -3.752 -1.582 0.485 1.00 0.00 C ATOM 110 O ASP A 9 -4.407 -1.268 -0.508 1.00 0.00 O ATOM 111 CB ASP A 9 -1.240 -1.484 0.477 1.00 0.00 C ATOM 112 CG ASP A 9 0.047 -2.243 0.790 1.00 0.00 C ATOM 113 OD1 ASP A 9 -0.016 -3.029 1.761 1.00 0.00 O ATOM 0 H ASP A 9 -1.673 -2.996 -1.480 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.490 -3.093 1.239 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -1.124 -0.951 -0.466 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -1.412 -0.733 1.248 1.00 0.00 H new ATOM 118 N ILE A 10 -4.075 -1.183 1.720 1.00 0.00 N ATOM 119 CA ILE A 10 -5.225 -0.343 2.079 1.00 0.00 C ATOM 120 C ILE A 10 -4.956 1.117 1.686 1.00 0.00 C ATOM 121 O ILE A 10 -5.845 1.783 1.152 1.00 0.00 O ATOM 122 CB ILE A 10 -5.515 -0.472 3.597 1.00 0.00 C ATOM 123 CG1 ILE A 10 -5.765 -1.945 4.011 1.00 0.00 C ATOM 124 CG2 ILE A 10 -6.715 0.405 4.003 1.00 0.00 C ATOM 125 CD1 ILE A 10 -5.758 -2.174 5.528 1.00 0.00 C ATOM 0 H ILE A 10 -3.518 -1.448 2.533 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.106 -0.681 1.533 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.628 -0.121 4.125 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.726 -2.267 3.609 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.001 -2.575 3.555 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.899 0.298 5.072 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.497 1.448 3.775 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.600 0.090 3.449 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.940 -3.228 5.738 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.789 -1.885 5.935 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.540 -1.572 5.990 1.00 0.00 H new ATOM 137 N GLY A 11 -3.730 1.600 1.914 1.00 0.00 N ATOM 138 CA GLY A 11 -3.312 2.951 1.544 1.00 0.00 C ATOM 139 C GLY A 11 -1.816 3.198 1.727 1.00 0.00 C ATOM 140 O GLY A 11 -1.033 2.964 0.804 1.00 0.00 O ATOM 0 H GLY A 11 -2.995 1.056 2.365 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.577 3.132 0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -3.867 3.672 2.144 1.00 0.00 H new ATOM 144 N GLN A 12 -1.422 3.701 2.898 1.00 0.00 N ATOM 145 CA GLN A 12 -0.100 4.203 3.312 1.00 0.00 C ATOM 146 C GLN A 12 0.485 5.338 2.446 1.00 0.00 C ATOM 147 O GLN A 12 0.872 6.390 2.954 1.00 0.00 O ATOM 148 CB GLN A 12 0.885 3.032 3.495 1.00 0.00 C ATOM 149 CG GLN A 12 2.124 3.472 4.293 1.00 0.00 C ATOM 150 CD GLN A 12 2.789 2.306 5.014 1.00 0.00 C ATOM 151 OE1 GLN A 12 3.812 1.781 4.598 1.00 0.00 O ATOM 152 NE2 GLN A 12 2.246 1.878 6.129 1.00 0.00 N ATOM 0 H GLN A 12 -2.089 3.777 3.666 1.00 0.00 H new ATOM 0 HA GLN A 12 -0.261 4.688 4.275 1.00 0.00 H new ATOM 0 HB2 GLN A 12 0.388 2.212 4.012 1.00 0.00 H new ATOM 0 HB3 GLN A 12 1.192 2.655 2.520 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.843 3.937 3.618 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.835 4.230 5.021 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.393 2.313 6.480 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.677 1.111 6.645 1.00 0.00 H new ATOM 161 N THR A 13 0.595 5.152 1.128 1.00 0.00 N ATOM 162 CA THR A 13 0.933 6.193 0.133 1.00 0.00 C ATOM 163 C THR A 13 0.403 5.838 -1.263 1.00 0.00 C ATOM 164 O THR A 13 -0.057 6.717 -1.989 1.00 0.00 O ATOM 165 CB THR A 13 2.456 6.420 0.048 1.00 0.00 C ATOM 166 OG1 THR A 13 3.015 6.663 1.318 1.00 0.00 O ATOM 167 CG2 THR A 13 2.837 7.649 -0.777 1.00 0.00 C ATOM 0 H THR A 13 0.447 4.238 0.700 1.00 0.00 H new ATOM 0 HA THR A 13 0.451 7.110 0.473 1.00 0.00 H new ATOM 0 HB THR A 13 2.832 5.506 -0.411 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.298 6.734 1.983 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.922 7.752 -0.797 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.465 7.534 -1.795 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.397 8.539 -0.328 1.00 0.00 H new ATOM 175 N TYR A 14 0.462 4.557 -1.632 1.00 0.00 N ATOM 176 CA TYR A 14 -0.106 3.933 -2.833 1.00 0.00 C ATOM 177 C TYR A 14 -0.207 2.415 -2.602 1.00 0.00 C ATOM 178 O TYR A 14 0.465 1.879 -1.716 1.00 0.00 O ATOM 179 CB TYR A 14 0.737 4.273 -4.076 1.00 0.00 C ATOM 180 CG TYR A 14 2.235 4.109 -3.901 1.00 0.00 C ATOM 181 CD1 TYR A 14 2.819 2.829 -3.950 1.00 0.00 C ATOM 182 CD2 TYR A 14 3.039 5.242 -3.667 1.00 0.00 C ATOM 183 CE1 TYR A 14 4.202 2.683 -3.736 1.00 0.00 C ATOM 184 CE2 TYR A 14 4.423 5.098 -3.453 1.00 0.00 C ATOM 185 CZ TYR A 14 5.004 3.815 -3.481 1.00 0.00 C ATOM 186 OH TYR A 14 6.328 3.665 -3.222 1.00 0.00 O ATOM 0 H TYR A 14 0.947 3.872 -1.053 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.106 4.325 -3.019 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.412 3.640 -4.901 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.531 5.304 -4.365 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.207 1.962 -4.151 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.592 6.225 -3.652 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.651 1.701 -3.767 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.037 5.967 -3.268 1.00 0.00 H new ATOM 0 HH TYR A 14 6.474 2.822 -2.744 1.00 0.00 H new ATOM 196 N PHE A 15 -1.048 1.730 -3.376 1.00 0.00 N ATOM 197 CA PHE A 15 -1.704 0.468 -3.003 1.00 0.00 C ATOM 198 C PHE A 15 -0.962 -0.777 -3.513 1.00 0.00 C ATOM 199 O PHE A 15 -0.857 -1.792 -2.828 1.00 0.00 O ATOM 200 CB PHE A 15 -3.135 0.480 -3.566 1.00 0.00 C ATOM 201 CG PHE A 15 -3.893 1.773 -3.321 1.00 0.00 C ATOM 202 CD1 PHE A 15 -4.580 1.976 -2.110 1.00 0.00 C ATOM 203 CD2 PHE A 15 -3.869 2.797 -4.290 1.00 0.00 C ATOM 204 CE1 PHE A 15 -5.236 3.195 -1.867 1.00 0.00 C ATOM 205 CE2 PHE A 15 -4.520 4.019 -4.044 1.00 0.00 C ATOM 206 CZ PHE A 15 -5.203 4.219 -2.831 1.00 0.00 C ATOM 0 H PHE A 15 -1.303 2.045 -4.312 1.00 0.00 H new ATOM 0 HA PHE A 15 -1.702 0.404 -1.915 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.092 0.296 -4.639 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.694 -0.344 -3.123 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.603 1.194 -1.366 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.349 2.642 -5.224 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -5.766 3.346 -0.938 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.495 4.803 -4.786 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.702 5.158 -2.640 1.00 0.00 H new ATOM 216 N GLU A 16 -0.420 -0.680 -4.724 1.00 0.00 N ATOM 217 CA GLU A 16 0.278 -1.699 -5.521 1.00 0.00 C ATOM 218 C GLU A 16 1.647 -2.156 -4.956 1.00 0.00 C ATOM 219 O GLU A 16 2.521 -2.601 -5.696 1.00 0.00 O ATOM 220 CB GLU A 16 0.363 -1.197 -6.982 1.00 0.00 C ATOM 221 CG GLU A 16 0.946 0.219 -7.176 1.00 0.00 C ATOM 222 CD GLU A 16 -0.151 1.298 -7.261 1.00 0.00 C ATOM 223 OE1 GLU A 16 -0.685 1.684 -6.193 1.00 0.00 O ATOM 224 OE2 GLU A 16 -0.466 1.724 -8.394 1.00 0.00 O ATOM 0 H GLU A 16 -0.460 0.205 -5.229 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.310 -2.616 -5.473 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.970 -1.900 -7.552 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -0.638 -1.219 -7.412 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.616 0.450 -6.348 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.545 0.241 -8.086 1.00 0.00 H new ATOM 231 N GLU A 17 1.849 -2.073 -3.639 1.00 0.00 N ATOM 232 CA GLU A 17 3.086 -2.417 -2.926 1.00 0.00 C ATOM 233 C GLU A 17 2.830 -3.347 -1.709 1.00 0.00 C ATOM 234 O GLU A 17 1.763 -3.946 -1.625 1.00 0.00 O ATOM 235 CB GLU A 17 3.894 -1.129 -2.660 1.00 0.00 C ATOM 236 CG GLU A 17 5.200 -1.140 -3.478 1.00 0.00 C ATOM 237 CD GLU A 17 6.111 -2.274 -3.012 1.00 0.00 C ATOM 238 OE1 GLU A 17 6.239 -2.437 -1.781 1.00 0.00 O ATOM 239 OE2 GLU A 17 6.600 -3.077 -3.833 1.00 0.00 O ATOM 0 H GLU A 17 1.118 -1.748 -3.007 1.00 0.00 H new ATOM 0 HA GLU A 17 3.727 -3.040 -3.550 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.298 -0.256 -2.925 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.123 -1.048 -1.597 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.972 -1.260 -4.537 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.713 -0.185 -3.369 1.00 0.00 H new ATOM 246 N SER A 18 3.818 -3.567 -0.830 1.00 0.00 N ATOM 247 CA SER A 18 3.848 -4.430 0.379 1.00 0.00 C ATOM 248 C SER A 18 2.788 -5.543 0.515 1.00 0.00 C ATOM 249 O SER A 18 1.774 -5.371 1.188 1.00 0.00 O ATOM 250 CB SER A 18 3.818 -3.594 1.668 1.00 0.00 C ATOM 251 OG SER A 18 4.828 -2.616 1.664 1.00 0.00 O ATOM 0 H SER A 18 4.716 -3.099 -0.954 1.00 0.00 H new ATOM 0 HA SER A 18 4.792 -4.954 0.232 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.845 -3.115 1.771 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.944 -4.247 2.531 1.00 0.00 H new ATOM 0 HG SER A 18 4.531 -1.841 1.142 1.00 0.00 H new ATOM 257 N ARG A 19 3.074 -6.764 0.039 1.00 0.00 N ATOM 258 CA ARG A 19 2.222 -7.977 0.144 1.00 0.00 C ATOM 259 C ARG A 19 1.765 -8.430 1.544 1.00 0.00 C ATOM 260 O ARG A 19 1.111 -9.463 1.666 1.00 0.00 O ATOM 261 CB ARG A 19 2.801 -9.093 -0.742 1.00 0.00 C ATOM 262 CG ARG A 19 3.863 -10.020 -0.120 1.00 0.00 C ATOM 263 CD ARG A 19 3.327 -11.355 0.443 1.00 0.00 C ATOM 264 NE ARG A 19 2.614 -12.153 -0.579 1.00 0.00 N ATOM 265 CZ ARG A 19 1.321 -12.127 -0.868 1.00 0.00 C ATOM 266 NH1 ARG A 19 0.432 -11.520 -0.141 1.00 0.00 N ATOM 267 NH2 ARG A 19 0.903 -12.682 -1.963 1.00 0.00 N ATOM 0 H ARG A 19 3.947 -6.951 -0.455 1.00 0.00 H new ATOM 0 HA ARG A 19 1.250 -7.674 -0.246 1.00 0.00 H new ATOM 0 HB2 ARG A 19 1.973 -9.713 -1.085 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.238 -8.628 -1.626 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.617 -10.240 -0.876 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.365 -9.482 0.684 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.158 -11.938 0.841 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.654 -11.151 1.275 1.00 0.00 H new ATOM 0 HE ARG A 19 3.185 -12.799 -1.125 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.716 -11.027 0.706 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.550 -11.536 -0.417 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.567 -13.133 -2.592 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -0.090 -12.668 -2.195 1.00 0.00 H new ATOM 281 N ILE A 20 2.092 -7.677 2.591 1.00 0.00 N ATOM 282 CA ILE A 20 1.577 -7.785 3.961 1.00 0.00 C ATOM 283 C ILE A 20 0.134 -7.245 4.090 1.00 0.00 C ATOM 284 O ILE A 20 -0.610 -7.767 4.917 1.00 0.00 O ATOM 285 CB ILE A 20 2.538 -7.053 4.938 1.00 0.00 C ATOM 286 CG1 ILE A 20 4.003 -7.553 4.825 1.00 0.00 C ATOM 287 CG2 ILE A 20 2.094 -7.243 6.400 1.00 0.00 C ATOM 288 CD1 ILE A 20 4.876 -6.746 3.854 1.00 0.00 C ATOM 0 H ILE A 20 2.771 -6.921 2.502 1.00 0.00 H new ATOM 0 HA ILE A 20 1.534 -8.842 4.223 1.00 0.00 H new ATOM 0 HB ILE A 20 2.496 -6.002 4.654 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.461 -7.526 5.814 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.995 -8.595 4.506 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.785 -6.720 7.061 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.090 -6.839 6.531 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.092 -8.305 6.645 1.00 0.00 H new ATOM 0 HD11 ILE A 20 5.883 -7.164 3.837 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.446 -6.793 2.853 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.920 -5.707 4.181 1.00 0.00 H new ATOM 300 N ASN A 21 -0.275 -6.266 3.267 1.00 0.00 N ATOM 301 CA ASN A 21 -1.486 -5.430 3.392 1.00 0.00 C ATOM 302 C ASN A 21 -1.401 -4.435 4.572 1.00 0.00 C ATOM 303 O ASN A 21 -1.456 -4.814 5.742 1.00 0.00 O ATOM 304 CB ASN A 21 -2.803 -6.241 3.245 1.00 0.00 C ATOM 305 CG ASN A 21 -3.668 -6.361 4.492 1.00 0.00 C ATOM 306 OD1 ASN A 21 -4.731 -5.778 4.607 1.00 0.00 O ATOM 307 ND2 ASN A 21 -3.275 -7.154 5.455 1.00 0.00 N ATOM 0 H ASN A 21 0.267 -6.019 2.439 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.527 -4.770 2.525 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.401 -5.782 2.458 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -2.549 -7.246 2.907 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.856 -7.276 6.285 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.388 -7.651 5.376 1.00 0.00 H new