USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 240 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 CYS N :NH3+ -152:sc= 0.0616 (180deg=-0.02) USER MOD Single : A 5 HIS : no HD1:sc= 0.108 K(o=0.11,f=-1.2) USER MOD Single : A 7 SER OG : rot -170:sc= -0.0083 USER MOD Single : A 11 GLN : amide:sc= -9.33! C(o=-9.3!,f=-6.7!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -99:sc= 1.05 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.852 -7.795 8.188 1.00 0.00 N ATOM 2 CA CYS A 1 -2.890 -7.585 7.120 1.00 0.00 C ATOM 3 C CYS A 1 -3.479 -6.576 6.134 1.00 0.00 C ATOM 4 O CYS A 1 -4.498 -5.948 6.417 1.00 0.00 O ATOM 5 CB CYS A 1 -2.512 -8.901 6.433 1.00 0.00 C ATOM 6 SG CYS A 1 -3.868 -9.694 5.496 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.351 -8.061 9.059 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.387 -6.918 8.350 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.508 -8.556 7.920 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.964 -7.187 7.534 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.681 -8.714 5.753 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.155 -9.600 7.189 1.00 0.00 H new ATOM 11 N VAL A 2 -2.813 -6.450 4.994 1.00 0.00 N ATOM 12 CA VAL A 2 -3.259 -5.528 3.966 1.00 0.00 C ATOM 13 C VAL A 2 -3.176 -6.213 2.600 1.00 0.00 C ATOM 14 O VAL A 2 -2.237 -6.963 2.334 1.00 0.00 O ATOM 15 CB VAL A 2 -2.445 -4.233 4.034 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.262 -3.627 2.642 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.091 -3.230 4.991 1.00 0.00 C ATOM 0 H VAL A 2 -1.968 -6.972 4.761 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.301 -5.251 4.129 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.457 -4.477 4.424 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.681 -2.708 2.719 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.737 -4.336 2.002 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.238 -3.404 2.211 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.493 -2.319 5.021 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.097 -2.993 4.645 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.144 -3.662 5.990 1.00 0.00 H new ATOM 27 N ARG A 3 -4.170 -5.934 1.771 1.00 0.00 N ATOM 28 CA ARG A 3 -4.221 -6.514 0.440 1.00 0.00 C ATOM 29 C ARG A 3 -3.296 -5.750 -0.509 1.00 0.00 C ATOM 30 O ARG A 3 -2.672 -4.765 -0.114 1.00 0.00 O ATOM 31 CB ARG A 3 -5.646 -6.490 -0.117 1.00 0.00 C ATOM 32 CG ARG A 3 -6.290 -7.876 -0.036 1.00 0.00 C ATOM 33 CD ARG A 3 -5.343 -8.952 -0.566 1.00 0.00 C ATOM 34 NE ARG A 3 -4.923 -9.846 0.538 1.00 0.00 N ATOM 35 CZ ARG A 3 -5.614 -10.923 0.935 1.00 0.00 C ATOM 36 NH1 ARG A 3 -6.760 -11.249 0.323 1.00 0.00 N ATOM 37 NH2 ARG A 3 -5.157 -11.674 1.946 1.00 0.00 N ATOM 0 H ARG A 3 -4.948 -5.313 1.995 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.891 -7.550 0.517 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.247 -5.773 0.442 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.630 -6.153 -1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.556 -8.098 0.998 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.215 -7.885 -0.612 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -5.838 -9.531 -1.346 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -4.469 -8.487 -1.021 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.054 -9.628 1.026 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.108 -10.677 -0.447 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -7.285 -12.069 0.626 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -4.284 -11.425 2.412 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -5.682 -12.494 2.250 1.00 0.00 H new ATOM 51 N LEU A 4 -3.235 -6.231 -1.742 1.00 0.00 N ATOM 52 CA LEU A 4 -2.398 -5.606 -2.749 1.00 0.00 C ATOM 53 C LEU A 4 -2.921 -4.197 -3.041 1.00 0.00 C ATOM 54 O LEU A 4 -2.181 -3.221 -2.929 1.00 0.00 O ATOM 55 CB LEU A 4 -2.301 -6.493 -3.993 1.00 0.00 C ATOM 56 CG LEU A 4 -1.074 -6.272 -4.880 1.00 0.00 C ATOM 57 CD1 LEU A 4 -1.158 -4.929 -5.606 1.00 0.00 C ATOM 58 CD2 LEU A 4 0.219 -6.408 -4.073 1.00 0.00 C ATOM 0 H LEU A 4 -3.753 -7.048 -2.066 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.378 -5.499 -2.380 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.311 -7.535 -3.674 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.195 -6.336 -4.597 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.060 -7.050 -5.643 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.274 -4.797 -6.230 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.050 -4.909 -6.232 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.210 -4.123 -4.874 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.075 -6.246 -4.728 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.228 -5.667 -3.273 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.276 -7.408 -3.642 1.00 0.00 H new ATOM 70 N HIS A 5 -4.194 -4.137 -3.407 1.00 0.00 N ATOM 71 CA HIS A 5 -4.824 -2.864 -3.713 1.00 0.00 C ATOM 72 C HIS A 5 -5.425 -2.268 -2.438 1.00 0.00 C ATOM 73 O HIS A 5 -6.574 -1.829 -2.436 1.00 0.00 O ATOM 74 CB HIS A 5 -5.853 -3.025 -4.835 1.00 0.00 C ATOM 75 CG HIS A 5 -6.852 -4.133 -4.598 1.00 0.00 C ATOM 76 ND1 HIS A 5 -6.576 -5.461 -4.871 1.00 0.00 N ATOM 77 CD2 HIS A 5 -8.125 -4.096 -4.111 1.00 0.00 C ATOM 78 CE1 HIS A 5 -7.642 -6.182 -4.559 1.00 0.00 C ATOM 79 NE2 HIS A 5 -8.602 -5.334 -4.090 1.00 0.00 N ATOM 0 H HIS A 5 -4.805 -4.949 -3.498 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.076 -2.162 -4.081 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -6.391 -2.085 -4.958 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -5.328 -3.217 -5.771 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.655 -3.209 -3.796 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.735 -7.253 -4.658 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -9.533 -5.607 -3.775 1.00 0.00 H new ATOM 88 N GLU A 6 -4.620 -2.275 -1.385 1.00 0.00 N ATOM 89 CA GLU A 6 -5.058 -1.740 -0.107 1.00 0.00 C ATOM 90 C GLU A 6 -4.012 -0.773 0.451 1.00 0.00 C ATOM 91 O GLU A 6 -2.953 -1.195 0.913 1.00 0.00 O ATOM 92 CB GLU A 6 -5.348 -2.866 0.888 1.00 0.00 C ATOM 93 CG GLU A 6 -6.779 -3.384 0.728 1.00 0.00 C ATOM 94 CD GLU A 6 -7.206 -4.199 1.950 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.688 -3.894 3.046 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.041 -5.111 1.760 1.00 0.00 O ATOM 0 H GLU A 6 -3.668 -2.642 -1.391 1.00 0.00 H new ATOM 0 HA GLU A 6 -5.986 -1.190 -0.265 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.643 -3.683 0.734 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.200 -2.504 1.905 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.460 -2.544 0.590 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.848 -4.001 -0.168 1.00 0.00 H new ATOM 103 N SER A 7 -4.345 0.509 0.387 1.00 0.00 N ATOM 104 CA SER A 7 -3.448 1.539 0.879 1.00 0.00 C ATOM 105 C SER A 7 -2.786 1.081 2.180 1.00 0.00 C ATOM 106 O SER A 7 -3.353 0.276 2.919 1.00 0.00 O ATOM 107 CB SER A 7 -4.192 2.858 1.099 1.00 0.00 C ATOM 108 OG SER A 7 -3.714 3.556 2.245 1.00 0.00 O ATOM 0 H SER A 7 -5.223 0.856 0.002 1.00 0.00 H new ATOM 0 HA SER A 7 -2.677 1.708 0.127 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.080 3.489 0.217 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.257 2.658 1.214 1.00 0.00 H new ATOM 0 HG SER A 7 -4.312 4.307 2.444 1.00 0.00 H new ATOM 114 N CYS A 8 -1.596 1.611 2.422 1.00 0.00 N ATOM 115 CA CYS A 8 -0.852 1.266 3.620 1.00 0.00 C ATOM 116 C CYS A 8 -0.603 2.548 4.417 1.00 0.00 C ATOM 117 O CYS A 8 0.022 2.514 5.476 1.00 0.00 O ATOM 118 CB CYS A 8 0.453 0.540 3.287 1.00 0.00 C ATOM 119 SG CYS A 8 1.008 0.718 1.553 1.00 0.00 S ATOM 0 H CYS A 8 -1.129 2.278 1.807 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.434 0.570 4.224 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.238 0.913 3.945 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.329 -0.520 3.507 1.00 0.00 H new ATOM 124 N LEU A 9 -1.104 3.649 3.878 1.00 0.00 N ATOM 125 CA LEU A 9 -0.945 4.940 4.524 1.00 0.00 C ATOM 126 C LEU A 9 -1.089 4.768 6.038 1.00 0.00 C ATOM 127 O LEU A 9 -2.143 4.357 6.522 1.00 0.00 O ATOM 128 CB LEU A 9 -1.912 5.963 3.926 1.00 0.00 C ATOM 129 CG LEU A 9 -1.352 6.840 2.804 1.00 0.00 C ATOM 130 CD1 LEU A 9 -1.987 6.480 1.459 1.00 0.00 C ATOM 131 CD2 LEU A 9 -1.514 8.324 3.136 1.00 0.00 C ATOM 0 H LEU A 9 -1.621 3.673 2.999 1.00 0.00 H new ATOM 0 HA LEU A 9 0.053 5.337 4.341 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.782 5.430 3.543 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.263 6.613 4.727 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.283 6.645 2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.572 7.118 0.678 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.777 5.436 1.225 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.065 6.629 1.514 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.108 8.925 2.323 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.571 8.555 3.265 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.978 8.551 4.058 1.00 0.00 H new ATOM 143 N GLY A 10 -0.016 5.091 6.744 1.00 0.00 N ATOM 144 CA GLY A 10 -0.010 4.978 8.193 1.00 0.00 C ATOM 145 C GLY A 10 -0.808 3.755 8.650 1.00 0.00 C ATOM 146 O GLY A 10 -1.842 3.892 9.300 1.00 0.00 O ATOM 0 H GLY A 10 0.856 5.431 6.340 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.017 4.902 8.551 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.435 5.880 8.634 1.00 0.00 H new ATOM 150 N GLN A 11 -0.295 2.587 8.292 1.00 0.00 N ATOM 151 CA GLN A 11 -0.946 1.340 8.656 1.00 0.00 C ATOM 152 C GLN A 11 -0.321 0.768 9.931 1.00 0.00 C ATOM 153 O GLN A 11 0.643 1.322 10.457 1.00 0.00 O ATOM 154 CB GLN A 11 -0.878 0.329 7.511 1.00 0.00 C ATOM 155 CG GLN A 11 -2.277 0.005 6.982 1.00 0.00 C ATOM 156 CD GLN A 11 -2.768 -1.342 7.519 1.00 0.00 C ATOM 157 OE1 GLN A 11 -3.845 -1.459 8.079 1.00 0.00 O ATOM 158 NE2 GLN A 11 -1.920 -2.345 7.318 1.00 0.00 N ATOM 0 H GLN A 11 0.564 2.478 7.753 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.998 1.546 8.851 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.264 0.729 6.704 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.395 -0.585 7.856 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.972 0.792 7.275 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.261 -0.018 5.892 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.034 -2.176 6.841 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.155 -3.284 7.640 1.00 0.00 H new ATOM 167 N GLN A 12 -0.896 -0.334 10.391 1.00 0.00 N ATOM 168 CA GLN A 12 -0.407 -0.988 11.593 1.00 0.00 C ATOM 169 C GLN A 12 -0.265 -2.493 11.358 1.00 0.00 C ATOM 170 O GLN A 12 0.184 -3.223 12.240 1.00 0.00 O ATOM 171 CB GLN A 12 -1.323 -0.702 12.784 1.00 0.00 C ATOM 172 CG GLN A 12 -0.572 0.046 13.886 1.00 0.00 C ATOM 173 CD GLN A 12 -1.404 0.112 15.170 1.00 0.00 C ATOM 174 OE1 GLN A 12 -1.235 -0.673 16.089 1.00 0.00 O ATOM 175 NE2 GLN A 12 -2.307 1.086 15.180 1.00 0.00 N ATOM 0 H GLN A 12 -1.696 -0.790 9.953 1.00 0.00 H new ATOM 0 HA GLN A 12 0.577 -0.583 11.829 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.178 -0.111 12.456 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.716 -1.639 13.178 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.376 -0.453 14.088 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.336 1.055 13.549 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.395 1.708 14.376 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.912 1.212 15.991 1.00 0.00 H new ATOM 184 N VAL A 13 -0.657 -2.913 10.165 1.00 0.00 N ATOM 185 CA VAL A 13 -0.580 -4.319 9.804 1.00 0.00 C ATOM 186 C VAL A 13 0.201 -4.463 8.496 1.00 0.00 C ATOM 187 O VAL A 13 0.207 -3.552 7.669 1.00 0.00 O ATOM 188 CB VAL A 13 -1.986 -4.918 9.729 1.00 0.00 C ATOM 189 CG1 VAL A 13 -2.102 -6.158 10.618 1.00 0.00 C ATOM 190 CG2 VAL A 13 -3.045 -3.877 10.097 1.00 0.00 C ATOM 0 H VAL A 13 -1.029 -2.305 9.435 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.042 -4.880 10.568 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.164 -5.227 8.699 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.111 -6.564 10.546 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.384 -6.910 10.290 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.894 -5.885 11.652 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.035 -4.328 10.036 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.870 -3.523 11.113 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.986 -3.037 9.405 1.00 0.00 H new ATOM 200 N PRO A 14 0.859 -5.643 8.347 1.00 0.00 N ATOM 201 CA PRO A 14 1.642 -5.918 7.154 1.00 0.00 C ATOM 202 C PRO A 14 0.734 -6.233 5.962 1.00 0.00 C ATOM 203 O PRO A 14 -0.488 -6.147 6.070 1.00 0.00 O ATOM 204 CB PRO A 14 2.546 -7.079 7.535 1.00 0.00 C ATOM 205 CG PRO A 14 1.914 -7.712 8.764 1.00 0.00 C ATOM 206 CD PRO A 14 0.875 -6.744 9.305 1.00 0.00 C ATOM 0 HA PRO A 14 2.232 -5.060 6.832 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.622 -7.799 6.720 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.557 -6.733 7.750 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.451 -8.665 8.507 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.672 -7.919 9.519 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.104 -7.216 9.381 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.140 -6.396 10.303 1.00 0.00 H new ATOM 214 N CYS A 15 1.369 -6.589 4.855 1.00 0.00 N ATOM 215 CA CYS A 15 0.635 -6.917 3.645 1.00 0.00 C ATOM 216 C CYS A 15 0.637 -8.437 3.479 1.00 0.00 C ATOM 217 O CYS A 15 1.698 -9.053 3.375 1.00 0.00 O ATOM 218 CB CYS A 15 1.216 -6.207 2.421 1.00 0.00 C ATOM 219 SG CYS A 15 0.035 -5.956 1.046 1.00 0.00 S ATOM 0 H CYS A 15 2.383 -6.657 4.771 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.393 -6.564 3.733 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.602 -5.236 2.731 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.064 -6.784 2.052 1.00 0.00 H new ATOM 224 N CYS A 16 -0.562 -9.000 3.458 1.00 0.00 N ATOM 225 CA CYS A 16 -0.711 -10.438 3.305 1.00 0.00 C ATOM 226 C CYS A 16 0.124 -10.884 2.104 1.00 0.00 C ATOM 227 O CYS A 16 0.635 -12.002 2.078 1.00 0.00 O ATOM 228 CB CYS A 16 -2.180 -10.842 3.161 1.00 0.00 C ATOM 229 SG CYS A 16 -2.972 -11.424 4.704 1.00 0.00 S ATOM 0 H CYS A 16 -1.439 -8.487 3.544 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.350 -10.940 4.202 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.741 -9.988 2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.253 -11.631 2.412 1.00 0.00 H new ATOM 234 N ASP A 17 0.238 -9.983 1.138 1.00 0.00 N ATOM 235 CA ASP A 17 1.004 -10.269 -0.064 1.00 0.00 C ATOM 236 C ASP A 17 2.490 -10.043 0.217 1.00 0.00 C ATOM 237 O ASP A 17 2.880 -8.978 0.691 1.00 0.00 O ATOM 238 CB ASP A 17 0.593 -9.345 -1.212 1.00 0.00 C ATOM 239 CG ASP A 17 -0.607 -9.826 -2.031 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.467 -10.505 -1.432 1.00 0.00 O ATOM 241 OD2 ASP A 17 -0.635 -9.500 -3.239 1.00 0.00 O ATOM 0 H ASP A 17 -0.187 -9.056 1.163 1.00 0.00 H new ATOM 0 HA ASP A 17 0.812 -11.304 -0.348 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.363 -8.361 -0.802 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.444 -9.221 -1.881 1.00 0.00 H new ATOM 246 N PRO A 18 3.302 -11.089 -0.095 1.00 0.00 N ATOM 247 CA PRO A 18 4.737 -11.015 0.119 1.00 0.00 C ATOM 248 C PRO A 18 5.404 -10.136 -0.942 1.00 0.00 C ATOM 249 O PRO A 18 6.396 -9.466 -0.663 1.00 0.00 O ATOM 250 CB PRO A 18 5.216 -12.457 0.083 1.00 0.00 C ATOM 251 CG PRO A 18 4.114 -13.245 -0.609 1.00 0.00 C ATOM 252 CD PRO A 18 2.875 -12.367 -0.659 1.00 0.00 C ATOM 0 HA PRO A 18 4.997 -10.547 1.069 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.157 -12.542 -0.460 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.393 -12.835 1.090 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.422 -13.529 -1.615 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.906 -14.168 -0.067 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.515 -12.248 -1.681 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.059 -12.801 -0.082 1.00 0.00 H new ATOM 260 N ALA A 19 4.832 -10.170 -2.136 1.00 0.00 N ATOM 261 CA ALA A 19 5.359 -9.384 -3.240 1.00 0.00 C ATOM 262 C ALA A 19 4.600 -8.059 -3.327 1.00 0.00 C ATOM 263 O ALA A 19 4.418 -7.513 -4.413 1.00 0.00 O ATOM 264 CB ALA A 19 5.266 -10.195 -4.534 1.00 0.00 C ATOM 0 H ALA A 19 4.010 -10.729 -2.364 1.00 0.00 H new ATOM 0 HA ALA A 19 6.411 -9.150 -3.076 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.661 -9.606 -5.362 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.847 -11.112 -4.431 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.224 -10.446 -4.732 1.00 0.00 H new ATOM 270 N ALA A 20 4.176 -7.580 -2.165 1.00 0.00 N ATOM 271 CA ALA A 20 3.440 -6.328 -2.097 1.00 0.00 C ATOM 272 C ALA A 20 4.334 -5.250 -1.481 1.00 0.00 C ATOM 273 O ALA A 20 4.663 -5.312 -0.298 1.00 0.00 O ATOM 274 CB ALA A 20 2.149 -6.539 -1.303 1.00 0.00 C ATOM 0 H ALA A 20 4.328 -8.036 -1.265 1.00 0.00 H new ATOM 0 HA ALA A 20 3.158 -5.992 -3.095 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.596 -5.601 -1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.537 -7.294 -1.797 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.393 -6.873 -0.294 1.00 0.00 H new ATOM 280 N THR A 21 4.700 -4.286 -2.312 1.00 0.00 N ATOM 281 CA THR A 21 5.550 -3.195 -1.864 1.00 0.00 C ATOM 282 C THR A 21 4.722 -1.925 -1.658 1.00 0.00 C ATOM 283 O THR A 21 4.106 -1.423 -2.598 1.00 0.00 O ATOM 284 CB THR A 21 6.680 -3.026 -2.883 1.00 0.00 C ATOM 285 OG1 THR A 21 6.071 -2.323 -3.963 1.00 0.00 O ATOM 286 CG2 THR A 21 7.114 -4.356 -3.501 1.00 0.00 C ATOM 0 H THR A 21 4.424 -4.237 -3.293 1.00 0.00 H new ATOM 0 HA THR A 21 5.998 -3.414 -0.895 1.00 0.00 H new ATOM 0 HB THR A 21 7.536 -2.553 -2.401 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.822 -2.957 -4.667 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.917 -4.180 -4.216 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.468 -5.024 -2.716 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.267 -4.813 -4.012 1.00 0.00 H new ATOM 294 N CYS A 22 4.735 -1.441 -0.425 1.00 0.00 N ATOM 295 CA CYS A 22 3.993 -0.239 -0.085 1.00 0.00 C ATOM 296 C CYS A 22 4.552 0.921 -0.912 1.00 0.00 C ATOM 297 O CYS A 22 5.367 1.699 -0.423 1.00 0.00 O ATOM 298 CB CYS A 22 4.048 0.053 1.417 1.00 0.00 C ATOM 299 SG CYS A 22 2.968 1.423 1.972 1.00 0.00 S ATOM 0 H CYS A 22 5.248 -1.860 0.351 1.00 0.00 H new ATOM 0 HA CYS A 22 2.939 -0.379 -0.324 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.772 -0.851 1.959 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.077 0.287 1.690 1.00 0.00 H new ATOM 304 N TYR A 23 4.088 0.999 -2.151 1.00 0.00 N ATOM 305 CA TYR A 23 4.531 2.049 -3.051 1.00 0.00 C ATOM 306 C TYR A 23 3.576 3.244 -3.009 1.00 0.00 C ATOM 307 O TYR A 23 2.362 3.071 -2.911 1.00 0.00 O ATOM 308 CB TYR A 23 4.506 1.441 -4.454 1.00 0.00 C ATOM 309 CG TYR A 23 5.391 2.173 -5.465 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.761 2.010 -5.427 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.820 2.994 -6.415 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.595 2.697 -6.378 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.654 3.682 -7.366 1.00 0.00 C ATOM 314 CZ TYR A 23 7.000 3.500 -7.301 1.00 0.00 C ATOM 315 OH TYR A 23 7.787 4.151 -8.200 1.00 0.00 O ATOM 0 H TYR A 23 3.410 0.352 -2.552 1.00 0.00 H new ATOM 0 HA TYR A 23 5.522 2.405 -2.768 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.825 0.400 -4.394 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.479 1.439 -4.820 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.208 1.367 -4.683 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.748 3.121 -6.446 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.668 2.578 -6.359 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.220 4.328 -8.114 1.00 0.00 H new ATOM 0 HH TYR A 23 7.226 4.687 -8.798 1.00 0.00 H new ATOM 325 N CYS A 24 4.162 4.431 -3.085 1.00 0.00 N ATOM 326 CA CYS A 24 3.378 5.654 -3.058 1.00 0.00 C ATOM 327 C CYS A 24 3.707 6.464 -4.314 1.00 0.00 C ATOM 328 O CYS A 24 4.861 6.825 -4.540 1.00 0.00 O ATOM 329 CB CYS A 24 3.629 6.457 -1.780 1.00 0.00 C ATOM 330 SG CYS A 24 4.224 5.471 -0.357 1.00 0.00 S ATOM 0 H CYS A 24 5.169 4.571 -3.165 1.00 0.00 H new ATOM 0 HA CYS A 24 2.316 5.408 -3.053 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.360 7.236 -1.995 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.704 6.958 -1.495 1.00 0.00 H new ATOM 335 N ARG A 25 2.672 6.725 -5.099 1.00 0.00 N ATOM 336 CA ARG A 25 2.836 7.484 -6.326 1.00 0.00 C ATOM 337 C ARG A 25 3.286 8.912 -6.011 1.00 0.00 C ATOM 338 O ARG A 25 4.280 9.388 -6.556 1.00 0.00 O ATOM 339 CB ARG A 25 1.530 7.533 -7.122 1.00 0.00 C ATOM 340 CG ARG A 25 1.805 7.728 -8.614 1.00 0.00 C ATOM 341 CD ARG A 25 2.913 8.759 -8.838 1.00 0.00 C ATOM 342 NE ARG A 25 4.237 8.132 -8.637 1.00 0.00 N ATOM 343 CZ ARG A 25 4.940 7.533 -9.608 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.450 7.477 -10.853 1.00 0.00 N ATOM 345 NH2 ARG A 25 6.133 6.989 -9.333 1.00 0.00 N ATOM 0 H ARG A 25 1.716 6.424 -4.908 1.00 0.00 H new ATOM 0 HA ARG A 25 3.596 6.984 -6.926 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.972 6.609 -6.969 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.906 8.347 -6.754 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.093 6.777 -9.062 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.894 8.054 -9.116 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.844 9.166 -9.847 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.789 9.594 -8.148 1.00 0.00 H new ATOM 0 HE ARG A 25 4.641 8.157 -7.701 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.541 7.890 -11.063 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.985 7.021 -11.592 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.506 7.031 -8.385 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.668 6.533 -10.072 1.00 0.00 H new ATOM 359 N PHE A 26 2.533 9.555 -5.130 1.00 0.00 N ATOM 360 CA PHE A 26 2.843 10.919 -4.735 1.00 0.00 C ATOM 361 C PHE A 26 3.714 10.941 -3.477 1.00 0.00 C ATOM 362 O PHE A 26 4.360 9.948 -3.149 1.00 0.00 O ATOM 363 CB PHE A 26 1.511 11.610 -4.432 1.00 0.00 C ATOM 364 CG PHE A 26 1.411 13.033 -4.985 1.00 0.00 C ATOM 365 CD1 PHE A 26 1.701 13.278 -6.292 1.00 0.00 C ATOM 366 CD2 PHE A 26 1.030 14.053 -4.170 1.00 0.00 C ATOM 367 CE1 PHE A 26 1.606 14.599 -6.804 1.00 0.00 C ATOM 368 CE2 PHE A 26 0.936 15.374 -4.682 1.00 0.00 C ATOM 369 CZ PHE A 26 1.227 15.619 -5.989 1.00 0.00 C ATOM 0 H PHE A 26 1.709 9.157 -4.679 1.00 0.00 H new ATOM 0 HA PHE A 26 3.391 11.422 -5.532 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.700 11.012 -4.847 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.365 11.639 -3.352 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.003 12.468 -6.939 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.799 13.858 -3.133 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.835 14.794 -7.841 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.634 16.184 -4.035 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.157 16.624 -6.379 1.00 0.00 H new ATOM 379 N PHE A 27 3.701 12.085 -2.808 1.00 0.00 N ATOM 380 CA PHE A 27 4.480 12.248 -1.593 1.00 0.00 C ATOM 381 C PHE A 27 3.794 11.573 -0.405 1.00 0.00 C ATOM 382 O PHE A 27 4.348 10.656 0.198 1.00 0.00 O ATOM 383 CB PHE A 27 4.578 13.752 -1.325 1.00 0.00 C ATOM 384 CG PHE A 27 5.873 14.178 -0.631 1.00 0.00 C ATOM 385 CD1 PHE A 27 7.075 13.802 -1.143 1.00 0.00 C ATOM 386 CD2 PHE A 27 5.823 14.931 0.502 1.00 0.00 C ATOM 387 CE1 PHE A 27 8.277 14.198 -0.499 1.00 0.00 C ATOM 388 CE2 PHE A 27 7.024 15.326 1.146 1.00 0.00 C ATOM 389 CZ PHE A 27 8.225 14.951 0.632 1.00 0.00 C ATOM 0 H PHE A 27 3.164 12.907 -3.084 1.00 0.00 H new ATOM 0 HA PHE A 27 5.462 11.791 -1.716 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.493 14.285 -2.272 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.731 14.057 -0.710 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.116 13.202 -2.040 1.00 0.00 H new ATOM 0 HD2 PHE A 27 4.869 15.228 0.911 1.00 0.00 H new ATOM 0 HE1 PHE A 27 9.232 13.901 -0.907 1.00 0.00 H new ATOM 0 HE2 PHE A 27 6.984 15.924 2.044 1.00 0.00 H new ATOM 0 HZ PHE A 27 9.139 15.251 1.122 1.00 0.00 H new ATOM 399 N ASN A 28 2.597 12.055 -0.104 1.00 0.00 N ATOM 400 CA ASN A 28 1.829 11.509 1.003 1.00 0.00 C ATOM 401 C ASN A 28 0.337 11.567 0.660 1.00 0.00 C ATOM 402 O ASN A 28 -0.385 12.427 1.161 1.00 0.00 O ATOM 403 CB ASN A 28 2.051 12.320 2.282 1.00 0.00 C ATOM 404 CG ASN A 28 1.915 11.435 3.522 1.00 0.00 C ATOM 405 OD1 ASN A 28 1.090 10.538 3.589 1.00 0.00 O ATOM 406 ND2 ASN A 28 2.767 11.735 4.498 1.00 0.00 N ATOM 0 H ASN A 28 2.140 12.816 -0.606 1.00 0.00 H new ATOM 0 HA ASN A 28 2.156 10.482 1.166 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.042 12.774 2.262 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.328 13.134 2.331 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.755 11.202 5.367 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.432 12.499 4.377 1.00 0.00 H new ATOM 413 N ALA A 29 -0.077 10.640 -0.191 1.00 0.00 N ATOM 414 CA ALA A 29 -1.468 10.574 -0.607 1.00 0.00 C ATOM 415 C ALA A 29 -1.796 9.149 -1.052 1.00 0.00 C ATOM 416 O ALA A 29 -2.502 8.423 -0.354 1.00 0.00 O ATOM 417 CB ALA A 29 -1.720 11.604 -1.711 1.00 0.00 C ATOM 0 H ALA A 29 0.526 9.928 -0.604 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.129 10.819 0.224 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.763 11.555 -2.023 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.501 12.603 -1.334 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.076 11.389 -2.563 1.00 0.00 H new ATOM 423 N PHE A 30 -1.268 8.789 -2.213 1.00 0.00 N ATOM 424 CA PHE A 30 -1.496 7.463 -2.761 1.00 0.00 C ATOM 425 C PHE A 30 -0.351 6.516 -2.397 1.00 0.00 C ATOM 426 O PHE A 30 0.753 6.637 -2.925 1.00 0.00 O ATOM 427 CB PHE A 30 -1.554 7.611 -4.282 1.00 0.00 C ATOM 428 CG PHE A 30 -2.812 8.318 -4.791 1.00 0.00 C ATOM 429 CD1 PHE A 30 -4.042 7.836 -4.466 1.00 0.00 C ATOM 430 CD2 PHE A 30 -2.700 9.431 -5.566 1.00 0.00 C ATOM 431 CE1 PHE A 30 -5.209 8.493 -4.938 1.00 0.00 C ATOM 432 CE2 PHE A 30 -3.868 10.088 -6.037 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.097 9.605 -5.714 1.00 0.00 C ATOM 0 H PHE A 30 -0.683 9.393 -2.789 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.419 7.047 -2.357 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.677 8.166 -4.616 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.497 6.621 -4.735 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -4.131 6.954 -3.849 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.724 9.815 -5.823 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.186 8.110 -4.681 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -3.780 10.971 -6.652 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.985 10.104 -6.073 1.00 0.00 H new ATOM 443 N CYS A 31 -0.654 5.592 -1.495 1.00 0.00 N ATOM 444 CA CYS A 31 0.337 4.624 -1.054 1.00 0.00 C ATOM 445 C CYS A 31 -0.383 3.313 -0.734 1.00 0.00 C ATOM 446 O CYS A 31 -1.207 3.261 0.178 1.00 0.00 O ATOM 447 CB CYS A 31 1.141 5.143 0.140 1.00 0.00 C ATOM 448 SG CYS A 31 2.781 4.359 0.359 1.00 0.00 S ATOM 0 H CYS A 31 -1.571 5.494 -1.058 1.00 0.00 H new ATOM 0 HA CYS A 31 1.063 4.453 -1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.280 6.218 0.027 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.557 4.991 1.048 1.00 0.00 H new ATOM 453 N TYR A 32 -0.046 2.286 -1.499 1.00 0.00 N ATOM 454 CA TYR A 32 -0.649 0.979 -1.307 1.00 0.00 C ATOM 455 C TYR A 32 0.354 -0.137 -1.605 1.00 0.00 C ATOM 456 O TYR A 32 1.520 0.132 -1.890 1.00 0.00 O ATOM 457 CB TYR A 32 -1.801 0.895 -2.312 1.00 0.00 C ATOM 458 CG TYR A 32 -1.722 1.928 -3.437 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.608 1.979 -4.250 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.764 2.809 -3.639 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.533 2.951 -5.309 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.690 3.782 -4.699 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.578 3.805 -5.481 1.00 0.00 C ATOM 464 OH TYR A 32 -1.507 4.723 -6.482 1.00 0.00 O ATOM 0 H TYR A 32 0.638 2.333 -2.254 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.983 0.858 -0.276 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.816 -0.103 -2.750 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.744 1.024 -1.780 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.208 1.289 -4.092 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.636 2.769 -3.002 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.333 3.001 -5.952 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.499 4.477 -4.868 1.00 0.00 H new ATOM 0 HH TYR A 32 -2.324 5.265 -6.488 1.00 0.00 H new ATOM 474 N CYS A 33 -0.137 -1.366 -1.529 1.00 0.00 N ATOM 475 CA CYS A 33 0.702 -2.523 -1.787 1.00 0.00 C ATOM 476 C CYS A 33 0.839 -2.690 -3.302 1.00 0.00 C ATOM 477 O CYS A 33 -0.155 -2.660 -4.026 1.00 0.00 O ATOM 478 CB CYS A 33 0.145 -3.785 -1.124 1.00 0.00 C ATOM 479 SG CYS A 33 0.529 -3.947 0.658 1.00 0.00 S ATOM 0 H CYS A 33 -1.105 -1.585 -1.293 1.00 0.00 H new ATOM 0 HA CYS A 33 1.687 -2.365 -1.349 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.938 -3.798 -1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.538 -4.657 -1.647 1.00 0.00 H new ATOM 484 N ARG A 34 2.079 -2.861 -3.737 1.00 0.00 N ATOM 485 CA ARG A 34 2.360 -3.032 -5.152 1.00 0.00 C ATOM 486 C ARG A 34 3.378 -4.154 -5.359 1.00 0.00 C ATOM 487 O ARG A 34 4.582 -3.933 -5.250 1.00 0.00 O ATOM 488 CB ARG A 34 2.904 -1.739 -5.766 1.00 0.00 C ATOM 489 CG ARG A 34 3.503 -1.999 -7.150 1.00 0.00 C ATOM 490 CD ARG A 34 2.434 -2.499 -8.124 1.00 0.00 C ATOM 491 NE ARG A 34 2.980 -3.598 -8.952 1.00 0.00 N ATOM 492 CZ ARG A 34 2.835 -4.899 -8.663 1.00 0.00 C ATOM 493 NH1 ARG A 34 2.163 -5.271 -7.565 1.00 0.00 N ATOM 494 NH2 ARG A 34 3.365 -5.827 -9.473 1.00 0.00 N ATOM 0 H ARG A 34 2.901 -2.885 -3.133 1.00 0.00 H new ATOM 0 HA ARG A 34 1.424 -3.290 -5.647 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.103 -1.004 -5.845 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.664 -1.313 -5.111 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.951 -1.083 -7.535 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.302 -2.736 -7.072 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.561 -2.847 -7.572 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.101 -1.681 -8.763 1.00 0.00 H new ATOM 0 HE ARG A 34 3.499 -3.350 -9.795 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.762 -4.564 -6.949 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.053 -6.261 -7.345 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.878 -5.543 -10.308 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.256 -6.817 -9.254 1.00 0.00 H new