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+ -131:sc= 0.86 (180deg=0.0685) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot -160:sc= -0.154 USER MOD Single : A 11 GLN : amide:sc= -10.4! C(o=-10!,f=-16!) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.323 K(o=-0.32,f=-1.8) USER MOD Single : A 32 TYR OH : rot -150:sc= 0.00462 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.139 -8.647 7.672 1.00 0.00 N ATOM 2 CA CYS A 1 -3.099 -8.043 6.859 1.00 0.00 C ATOM 3 C CYS A 1 -3.765 -7.128 5.829 1.00 0.00 C ATOM 4 O CYS A 1 -4.990 -7.035 5.775 1.00 0.00 O ATOM 5 CB CYS A 1 -2.215 -9.100 6.194 1.00 0.00 C ATOM 6 SG CYS A 1 -3.092 -10.625 5.686 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.898 -8.542 8.678 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.046 -8.175 7.482 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.219 -9.657 7.439 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.435 -7.454 7.492 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.744 -8.659 5.316 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.415 -9.370 6.883 1.00 0.00 H new ATOM 11 N VAL A 2 -2.928 -6.473 5.037 1.00 0.00 N ATOM 12 CA VAL A 2 -3.419 -5.568 4.013 1.00 0.00 C ATOM 13 C VAL A 2 -3.250 -6.219 2.639 1.00 0.00 C ATOM 14 O VAL A 2 -2.298 -6.967 2.416 1.00 0.00 O ATOM 15 CB VAL A 2 -2.711 -4.216 4.125 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.408 -3.639 2.741 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.536 -3.234 4.959 1.00 0.00 C ATOM 0 H VAL A 2 -1.912 -6.552 5.085 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.483 -5.375 4.153 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.762 -4.376 4.636 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.905 -2.678 2.850 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.763 -4.326 2.193 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.340 -3.501 2.192 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.011 -2.281 5.023 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.507 -3.082 4.487 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.679 -3.638 5.961 1.00 0.00 H new ATOM 27 N ARG A 3 -4.187 -5.911 1.753 1.00 0.00 N ATOM 28 CA ARG A 3 -4.152 -6.457 0.407 1.00 0.00 C ATOM 29 C ARG A 3 -3.265 -5.594 -0.493 1.00 0.00 C ATOM 30 O ARG A 3 -2.825 -4.520 -0.089 1.00 0.00 O ATOM 31 CB ARG A 3 -5.557 -6.532 -0.193 1.00 0.00 C ATOM 32 CG ARG A 3 -6.170 -7.918 0.016 1.00 0.00 C ATOM 33 CD ARG A 3 -7.226 -7.891 1.123 1.00 0.00 C ATOM 34 NE ARG A 3 -6.579 -8.056 2.443 1.00 0.00 N ATOM 35 CZ ARG A 3 -7.202 -8.533 3.530 1.00 0.00 C ATOM 36 NH1 ARG A 3 -8.491 -8.892 3.459 1.00 0.00 N ATOM 37 NH2 ARG A 3 -6.537 -8.649 4.687 1.00 0.00 N ATOM 0 H ARG A 3 -4.974 -5.291 1.941 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.741 -7.465 0.468 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.193 -5.776 0.267 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.514 -6.307 -1.259 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.622 -8.263 -0.914 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.387 -8.631 0.274 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.773 -6.949 1.092 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.953 -8.687 0.963 1.00 0.00 H new ATOM 0 HE ARG A 3 -5.598 -7.790 2.532 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.998 -8.802 2.578 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.966 -9.255 4.286 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.556 -8.374 4.741 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.011 -9.012 5.514 1.00 0.00 H new ATOM 51 N LEU A 4 -3.032 -6.096 -1.697 1.00 0.00 N ATOM 52 CA LEU A 4 -2.207 -5.385 -2.658 1.00 0.00 C ATOM 53 C LEU A 4 -2.885 -4.065 -3.028 1.00 0.00 C ATOM 54 O LEU A 4 -2.277 -3.001 -2.931 1.00 0.00 O ATOM 55 CB LEU A 4 -1.897 -6.276 -3.863 1.00 0.00 C ATOM 56 CG LEU A 4 -0.507 -6.111 -4.480 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.285 -7.417 -4.405 1.00 0.00 C ATOM 58 CD2 LEU A 4 -0.603 -5.579 -5.911 1.00 0.00 C ATOM 0 H LEU A 4 -3.401 -6.987 -2.029 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.241 -5.136 -2.219 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.017 -7.316 -3.561 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.641 -6.080 -4.635 1.00 0.00 H new ATOM 0 HG LEU A 4 0.040 -5.370 -3.897 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.269 -7.272 -4.851 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.399 -7.714 -3.362 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.248 -8.197 -4.949 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.399 -5.471 -6.327 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.176 -6.277 -6.521 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.101 -4.609 -5.906 1.00 0.00 H new ATOM 70 N HIS A 5 -4.138 -4.176 -3.444 1.00 0.00 N ATOM 71 CA HIS A 5 -4.906 -3.006 -3.829 1.00 0.00 C ATOM 72 C HIS A 5 -5.556 -2.387 -2.590 1.00 0.00 C ATOM 73 O HIS A 5 -6.742 -2.061 -2.605 1.00 0.00 O ATOM 74 CB HIS A 5 -5.921 -3.354 -4.920 1.00 0.00 C ATOM 75 CG HIS A 5 -5.619 -2.736 -6.263 1.00 0.00 C ATOM 76 ND1 HIS A 5 -6.235 -1.582 -6.713 1.00 0.00 N ATOM 77 CD2 HIS A 5 -4.758 -3.122 -7.249 1.00 0.00 C ATOM 78 CE1 HIS A 5 -5.760 -1.296 -7.917 1.00 0.00 C ATOM 79 NE2 HIS A 5 -4.844 -2.252 -8.247 1.00 0.00 N ATOM 0 H HIS A 5 -4.640 -5.060 -3.523 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.241 -2.258 -4.260 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.961 -4.438 -5.032 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -6.910 -3.030 -4.597 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.115 -3.989 -7.222 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.048 -0.454 -8.529 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -4.313 -2.291 -9.117 1.00 0.00 H new ATOM 88 N GLU A 6 -4.751 -2.246 -1.548 1.00 0.00 N ATOM 89 CA GLU A 6 -5.233 -1.672 -0.302 1.00 0.00 C ATOM 90 C GLU A 6 -4.181 -0.735 0.293 1.00 0.00 C ATOM 91 O GLU A 6 -3.152 -1.186 0.792 1.00 0.00 O ATOM 92 CB GLU A 6 -5.615 -2.769 0.694 1.00 0.00 C ATOM 93 CG GLU A 6 -6.958 -3.404 0.321 1.00 0.00 C ATOM 94 CD GLU A 6 -7.538 -4.191 1.499 1.00 0.00 C ATOM 95 OE1 GLU A 6 -6.751 -4.490 2.423 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.753 -4.475 1.448 1.00 0.00 O ATOM 0 H GLU A 6 -3.768 -2.519 -1.540 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.130 -1.091 -0.515 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.839 -3.534 0.713 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.673 -2.349 1.698 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.660 -2.627 0.017 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.826 -4.067 -0.534 1.00 0.00 H new ATOM 103 N SER A 7 -4.476 0.556 0.220 1.00 0.00 N ATOM 104 CA SER A 7 -3.568 1.561 0.745 1.00 0.00 C ATOM 105 C SER A 7 -2.945 1.072 2.054 1.00 0.00 C ATOM 106 O SER A 7 -3.525 0.235 2.746 1.00 0.00 O ATOM 107 CB SER A 7 -4.290 2.892 0.966 1.00 0.00 C ATOM 108 OG SER A 7 -3.812 3.571 2.123 1.00 0.00 O ATOM 0 H SER A 7 -5.331 0.928 -0.195 1.00 0.00 H new ATOM 0 HA SER A 7 -2.777 1.723 0.013 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.155 3.528 0.091 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.360 2.712 1.067 1.00 0.00 H new ATOM 0 HG SER A 7 -4.478 4.228 2.415 1.00 0.00 H new ATOM 114 N CYS A 8 -1.774 1.614 2.353 1.00 0.00 N ATOM 115 CA CYS A 8 -1.066 1.243 3.567 1.00 0.00 C ATOM 116 C CYS A 8 -0.829 2.509 4.392 1.00 0.00 C ATOM 117 O CYS A 8 -0.225 2.454 5.462 1.00 0.00 O ATOM 118 CB CYS A 8 0.241 0.510 3.259 1.00 0.00 C ATOM 119 SG CYS A 8 0.861 0.733 1.551 1.00 0.00 S ATOM 0 H CYS A 8 -1.297 2.307 1.776 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.671 0.543 4.143 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.006 0.852 3.956 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.096 -0.555 3.442 1.00 0.00 H new ATOM 124 N LEU A 9 -1.318 3.622 3.862 1.00 0.00 N ATOM 125 CA LEU A 9 -1.167 4.900 4.537 1.00 0.00 C ATOM 126 C LEU A 9 -1.296 4.694 6.048 1.00 0.00 C ATOM 127 O LEU A 9 -2.271 4.111 6.517 1.00 0.00 O ATOM 128 CB LEU A 9 -2.155 5.923 3.971 1.00 0.00 C ATOM 129 CG LEU A 9 -1.535 7.136 3.272 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.618 8.078 2.746 1.00 0.00 C ATOM 131 CD2 LEU A 9 -0.548 7.855 4.193 1.00 0.00 C ATOM 0 H LEU A 9 -1.818 3.665 2.974 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.174 5.312 4.355 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.809 5.414 3.262 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.785 6.280 4.786 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.970 6.781 2.410 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.151 8.931 2.254 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.247 7.547 2.031 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.230 8.429 3.577 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.122 8.712 3.672 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.068 8.196 5.088 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.251 7.170 4.476 1.00 0.00 H new ATOM 143 N GLY A 10 -0.296 5.183 6.766 1.00 0.00 N ATOM 144 CA GLY A 10 -0.284 5.059 8.214 1.00 0.00 C ATOM 145 C GLY A 10 -0.762 3.673 8.649 1.00 0.00 C ATOM 146 O GLY A 10 -1.645 3.556 9.500 1.00 0.00 O ATOM 0 H GLY A 10 0.512 5.666 6.372 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.724 5.234 8.589 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.925 5.823 8.653 1.00 0.00 H new ATOM 150 N GLN A 11 -0.160 2.658 8.049 1.00 0.00 N ATOM 151 CA GLN A 11 -0.515 1.285 8.364 1.00 0.00 C ATOM 152 C GLN A 11 0.350 0.765 9.513 1.00 0.00 C ATOM 153 O GLN A 11 1.430 1.293 9.771 1.00 0.00 O ATOM 154 CB GLN A 11 -0.387 0.388 7.132 1.00 0.00 C ATOM 155 CG GLN A 11 -0.461 -1.090 7.518 1.00 0.00 C ATOM 156 CD GLN A 11 -0.473 -1.982 6.275 1.00 0.00 C ATOM 157 OE1 GLN A 11 -1.263 -2.905 6.149 1.00 0.00 O ATOM 158 NE2 GLN A 11 0.443 -1.658 5.367 1.00 0.00 N ATOM 0 H GLN A 11 0.572 2.759 7.346 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.558 1.263 8.680 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.181 0.622 6.423 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.559 0.589 6.629 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.391 -1.348 8.147 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.359 -1.271 8.108 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.073 -0.874 5.535 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.516 -2.194 4.502 1.00 0.00 H new ATOM 167 N GLN A 12 -0.157 -0.267 10.173 1.00 0.00 N ATOM 168 CA GLN A 12 0.557 -0.864 11.289 1.00 0.00 C ATOM 169 C GLN A 12 0.572 -2.389 11.154 1.00 0.00 C ATOM 170 O GLN A 12 1.202 -3.079 11.953 1.00 0.00 O ATOM 171 CB GLN A 12 -0.059 -0.440 12.625 1.00 0.00 C ATOM 172 CG GLN A 12 0.958 -0.563 13.761 1.00 0.00 C ATOM 173 CD GLN A 12 0.396 0.009 15.063 1.00 0.00 C ATOM 174 OE1 GLN A 12 -0.687 0.569 15.110 1.00 0.00 O ATOM 175 NE2 GLN A 12 1.191 -0.163 16.118 1.00 0.00 N ATOM 0 H GLN A 12 -1.053 -0.704 9.956 1.00 0.00 H new ATOM 0 HA GLN A 12 1.586 -0.505 11.270 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.411 0.589 12.557 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.929 -1.060 12.842 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.224 -1.610 13.904 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.874 -0.036 13.493 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.086 -0.641 16.010 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.905 0.183 17.034 1.00 0.00 H new ATOM 184 N VAL A 13 -0.127 -2.867 10.136 1.00 0.00 N ATOM 185 CA VAL A 13 -0.201 -4.297 9.885 1.00 0.00 C ATOM 186 C VAL A 13 0.538 -4.621 8.585 1.00 0.00 C ATOM 187 O VAL A 13 0.702 -3.756 7.726 1.00 0.00 O ATOM 188 CB VAL A 13 -1.661 -4.750 9.870 1.00 0.00 C ATOM 189 CG1 VAL A 13 -1.952 -5.701 11.034 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.610 -3.549 9.893 1.00 0.00 C ATOM 0 H VAL A 13 -0.647 -2.290 9.475 1.00 0.00 H new ATOM 0 HA VAL A 13 0.290 -4.851 10.685 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.833 -5.294 8.941 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.997 -6.008 11.000 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.313 -6.580 10.954 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.754 -5.193 11.978 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.642 -3.900 9.882 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.436 -2.965 10.796 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.429 -2.926 9.017 1.00 0.00 H new ATOM 200 N PRO A 14 0.978 -5.903 8.478 1.00 0.00 N ATOM 201 CA PRO A 14 1.696 -6.353 7.298 1.00 0.00 C ATOM 202 C PRO A 14 0.743 -6.545 6.116 1.00 0.00 C ATOM 203 O PRO A 14 -0.475 -6.516 6.285 1.00 0.00 O ATOM 204 CB PRO A 14 2.383 -7.641 7.723 1.00 0.00 C ATOM 205 CG PRO A 14 1.655 -8.110 8.972 1.00 0.00 C ATOM 206 CD PRO A 14 0.802 -6.956 9.475 1.00 0.00 C ATOM 0 HA PRO A 14 2.427 -5.625 6.947 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.328 -8.391 6.934 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.440 -7.471 7.928 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.032 -8.976 8.748 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.368 -8.419 9.736 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.245 -7.247 9.564 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.126 -6.625 10.462 1.00 0.00 H new ATOM 214 N CYS A 15 1.335 -6.735 4.946 1.00 0.00 N ATOM 215 CA CYS A 15 0.554 -6.931 3.737 1.00 0.00 C ATOM 216 C CYS A 15 0.344 -8.434 3.538 1.00 0.00 C ATOM 217 O CYS A 15 1.287 -9.216 3.648 1.00 0.00 O ATOM 218 CB CYS A 15 1.220 -6.282 2.521 1.00 0.00 C ATOM 219 SG CYS A 15 0.074 -5.825 1.171 1.00 0.00 S ATOM 0 H CYS A 15 2.346 -6.757 4.810 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.414 -6.441 3.844 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.748 -5.387 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.969 -6.968 2.126 1.00 0.00 H new ATOM 224 N CYS A 16 -0.899 -8.792 3.252 1.00 0.00 N ATOM 225 CA CYS A 16 -1.245 -10.188 3.038 1.00 0.00 C ATOM 226 C CYS A 16 -0.277 -10.770 2.005 1.00 0.00 C ATOM 227 O CYS A 16 0.193 -11.896 2.156 1.00 0.00 O ATOM 228 CB CYS A 16 -2.703 -10.349 2.607 1.00 0.00 C ATOM 229 SG CYS A 16 -3.928 -10.147 3.951 1.00 0.00 S ATOM 0 H CYS A 16 -1.679 -8.141 3.163 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.149 -10.737 3.975 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.919 -9.620 1.826 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.829 -11.337 2.165 1.00 0.00 H new ATOM 234 N ASP A 17 -0.008 -9.975 0.980 1.00 0.00 N ATOM 235 CA ASP A 17 0.895 -10.396 -0.077 1.00 0.00 C ATOM 236 C ASP A 17 2.326 -10.001 0.292 1.00 0.00 C ATOM 237 O ASP A 17 2.590 -8.843 0.612 1.00 0.00 O ATOM 238 CB ASP A 17 0.545 -9.719 -1.404 1.00 0.00 C ATOM 239 CG ASP A 17 -0.722 -10.245 -2.082 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.804 -9.711 -1.755 1.00 0.00 O ATOM 241 OD2 ASP A 17 -0.581 -11.167 -2.913 1.00 0.00 O ATOM 0 H ASP A 17 -0.400 -9.041 0.859 1.00 0.00 H new ATOM 0 HA ASP A 17 0.802 -11.476 -0.188 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.429 -8.649 -1.230 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.384 -9.841 -2.090 1.00 0.00 H new ATOM 246 N PRO A 18 3.235 -11.010 0.234 1.00 0.00 N ATOM 247 CA PRO A 18 4.633 -10.778 0.558 1.00 0.00 C ATOM 248 C PRO A 18 5.341 -10.029 -0.572 1.00 0.00 C ATOM 249 O PRO A 18 6.315 -9.316 -0.334 1.00 0.00 O ATOM 250 CB PRO A 18 5.213 -12.161 0.809 1.00 0.00 C ATOM 251 CG PRO A 18 4.245 -13.142 0.166 1.00 0.00 C ATOM 252 CD PRO A 18 2.959 -12.394 -0.142 1.00 0.00 C ATOM 0 HA PRO A 18 4.762 -10.141 1.433 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.208 -12.252 0.374 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.313 -12.355 1.877 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.673 -13.558 -0.746 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.049 -13.979 0.836 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.698 -12.473 -1.197 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.120 -12.798 0.425 1.00 0.00 H new ATOM 260 N ALA A 19 4.824 -10.215 -1.778 1.00 0.00 N ATOM 261 CA ALA A 19 5.396 -9.566 -2.945 1.00 0.00 C ATOM 262 C ALA A 19 4.703 -8.219 -3.164 1.00 0.00 C ATOM 263 O ALA A 19 4.593 -7.750 -4.295 1.00 0.00 O ATOM 264 CB ALA A 19 5.268 -10.489 -4.158 1.00 0.00 C ATOM 0 H ALA A 19 4.015 -10.806 -1.972 1.00 0.00 H new ATOM 0 HA ALA A 19 6.458 -9.372 -2.793 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.697 -10.001 -5.033 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.800 -11.420 -3.964 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.215 -10.704 -4.342 1.00 0.00 H new ATOM 270 N ALA A 20 4.253 -7.635 -2.062 1.00 0.00 N ATOM 271 CA ALA A 20 3.574 -6.352 -2.119 1.00 0.00 C ATOM 272 C ALA A 20 4.415 -5.303 -1.387 1.00 0.00 C ATOM 273 O ALA A 20 4.698 -5.448 -0.199 1.00 0.00 O ATOM 274 CB ALA A 20 2.169 -6.491 -1.528 1.00 0.00 C ATOM 0 H ALA A 20 4.346 -8.027 -1.125 1.00 0.00 H new ATOM 0 HA ALA A 20 3.461 -6.022 -3.152 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.659 -5.528 -1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.604 -7.226 -2.101 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.241 -6.818 -0.491 1.00 0.00 H new ATOM 280 N THR A 21 4.789 -4.270 -2.127 1.00 0.00 N ATOM 281 CA THR A 21 5.590 -3.197 -1.564 1.00 0.00 C ATOM 282 C THR A 21 4.753 -1.924 -1.419 1.00 0.00 C ATOM 283 O THR A 21 4.204 -1.423 -2.400 1.00 0.00 O ATOM 284 CB THR A 21 6.824 -3.014 -2.450 1.00 0.00 C ATOM 285 OG1 THR A 21 7.910 -3.423 -1.620 1.00 0.00 O ATOM 286 CG2 THR A 21 7.118 -1.542 -2.747 1.00 0.00 C ATOM 0 H THR A 21 4.552 -4.153 -3.112 1.00 0.00 H new ATOM 0 HA THR A 21 5.927 -3.443 -0.557 1.00 0.00 H new ATOM 0 HB THR A 21 6.682 -3.553 -3.387 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.751 -3.338 -2.116 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.003 -1.468 -3.379 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.266 -1.098 -3.262 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.294 -1.010 -1.812 1.00 0.00 H new ATOM 294 N CYS A 22 4.680 -1.439 -0.188 1.00 0.00 N ATOM 295 CA CYS A 22 3.918 -0.236 0.097 1.00 0.00 C ATOM 296 C CYS A 22 4.508 0.912 -0.724 1.00 0.00 C ATOM 297 O CYS A 22 5.329 1.679 -0.224 1.00 0.00 O ATOM 298 CB CYS A 22 3.903 0.082 1.594 1.00 0.00 C ATOM 299 SG CYS A 22 2.794 1.456 2.075 1.00 0.00 S ATOM 0 H CYS A 22 5.136 -1.858 0.623 1.00 0.00 H new ATOM 0 HA CYS A 22 2.876 -0.386 -0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.606 -0.814 2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.918 0.325 1.910 1.00 0.00 H new ATOM 304 N TYR A 23 4.066 0.995 -1.970 1.00 0.00 N ATOM 305 CA TYR A 23 4.540 2.036 -2.866 1.00 0.00 C ATOM 306 C TYR A 23 3.606 3.246 -2.841 1.00 0.00 C ATOM 307 O TYR A 23 2.387 3.094 -2.769 1.00 0.00 O ATOM 308 CB TYR A 23 4.527 1.425 -4.268 1.00 0.00 C ATOM 309 CG TYR A 23 5.440 2.139 -5.267 1.00 0.00 C ATOM 310 CD1 TYR A 23 6.810 2.014 -5.161 1.00 0.00 C ATOM 311 CD2 TYR A 23 4.893 2.906 -6.275 1.00 0.00 C ATOM 312 CE1 TYR A 23 7.669 2.686 -6.101 1.00 0.00 C ATOM 313 CE2 TYR A 23 5.752 3.579 -7.215 1.00 0.00 C ATOM 314 CZ TYR A 23 7.098 3.435 -7.081 1.00 0.00 C ATOM 315 OH TYR A 23 7.909 4.069 -7.970 1.00 0.00 O ATOM 0 H TYR A 23 3.384 0.358 -2.381 1.00 0.00 H new ATOM 0 HA TYR A 23 5.532 2.376 -2.568 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.827 0.379 -4.200 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.506 1.439 -4.650 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.238 1.412 -4.373 1.00 0.00 H new ATOM 0 HD2 TYR A 23 3.821 3.002 -6.359 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.743 2.597 -6.029 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.337 4.184 -8.008 1.00 0.00 H new ATOM 0 HH TYR A 23 7.363 4.566 -8.614 1.00 0.00 H new ATOM 325 N CYS A 24 4.211 4.422 -2.903 1.00 0.00 N ATOM 326 CA CYS A 24 3.448 5.660 -2.891 1.00 0.00 C ATOM 327 C CYS A 24 3.753 6.426 -4.179 1.00 0.00 C ATOM 328 O CYS A 24 4.913 6.698 -4.484 1.00 0.00 O ATOM 329 CB CYS A 24 3.750 6.495 -1.644 1.00 0.00 C ATOM 330 SG CYS A 24 4.158 5.525 -0.148 1.00 0.00 S ATOM 0 H CYS A 24 5.222 4.545 -2.962 1.00 0.00 H new ATOM 0 HA CYS A 24 2.382 5.434 -2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.583 7.163 -1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.886 7.123 -1.427 1.00 0.00 H new ATOM 335 N ARG A 25 2.691 6.753 -4.900 1.00 0.00 N ATOM 336 CA ARG A 25 2.829 7.482 -6.149 1.00 0.00 C ATOM 337 C ARG A 25 3.318 8.907 -5.880 1.00 0.00 C ATOM 338 O ARG A 25 4.422 9.275 -6.277 1.00 0.00 O ATOM 339 CB ARG A 25 1.500 7.539 -6.904 1.00 0.00 C ATOM 340 CG ARG A 25 1.531 8.618 -7.988 1.00 0.00 C ATOM 341 CD ARG A 25 2.825 8.541 -8.801 1.00 0.00 C ATOM 342 NE ARG A 25 3.173 7.127 -9.066 1.00 0.00 N ATOM 343 CZ ARG A 25 3.891 6.715 -10.119 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.340 7.605 -11.014 1.00 0.00 N ATOM 345 NH2 ARG A 25 4.158 5.411 -10.279 1.00 0.00 N ATOM 0 H ARG A 25 1.730 6.526 -4.643 1.00 0.00 H new ATOM 0 HA ARG A 25 3.559 6.954 -6.763 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.293 6.569 -7.357 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.689 7.744 -6.205 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.674 8.498 -8.650 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.444 9.603 -7.529 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.705 9.077 -9.742 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.635 9.028 -8.258 1.00 0.00 H new ATOM 0 HE ARG A 25 2.846 6.422 -8.405 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.135 8.597 -10.894 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.887 7.291 -11.816 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.814 4.733 -9.599 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.705 5.097 -11.081 1.00 0.00 H new ATOM 359 N PHE A 26 2.470 9.671 -5.206 1.00 0.00 N ATOM 360 CA PHE A 26 2.800 11.047 -4.879 1.00 0.00 C ATOM 361 C PHE A 26 3.688 11.117 -3.637 1.00 0.00 C ATOM 362 O PHE A 26 4.384 10.156 -3.311 1.00 0.00 O ATOM 363 CB PHE A 26 1.482 11.767 -4.590 1.00 0.00 C ATOM 364 CG PHE A 26 1.429 13.205 -5.111 1.00 0.00 C ATOM 365 CD1 PHE A 26 2.584 13.883 -5.351 1.00 0.00 C ATOM 366 CD2 PHE A 26 0.229 13.804 -5.335 1.00 0.00 C ATOM 367 CE1 PHE A 26 2.536 15.217 -5.835 1.00 0.00 C ATOM 368 CE2 PHE A 26 0.181 15.139 -5.820 1.00 0.00 C ATOM 369 CZ PHE A 26 1.336 15.817 -6.059 1.00 0.00 C ATOM 0 H PHE A 26 1.555 9.362 -4.878 1.00 0.00 H new ATOM 0 HA PHE A 26 3.341 11.506 -5.706 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.665 11.200 -5.036 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.313 11.775 -3.513 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.537 13.407 -5.173 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.687 13.265 -5.144 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.453 15.755 -6.025 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -0.772 15.615 -5.999 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.300 16.832 -6.427 1.00 0.00 H new ATOM 379 N PHE A 27 3.638 12.264 -2.974 1.00 0.00 N ATOM 380 CA PHE A 27 4.430 12.472 -1.776 1.00 0.00 C ATOM 381 C PHE A 27 3.804 11.761 -0.574 1.00 0.00 C ATOM 382 O PHE A 27 4.412 10.863 0.007 1.00 0.00 O ATOM 383 CB PHE A 27 4.449 13.979 -1.508 1.00 0.00 C ATOM 384 CG PHE A 27 5.826 14.525 -1.126 1.00 0.00 C ATOM 385 CD1 PHE A 27 6.710 14.878 -2.098 1.00 0.00 C ATOM 386 CD2 PHE A 27 6.166 14.659 0.184 1.00 0.00 C ATOM 387 CE1 PHE A 27 7.989 15.386 -1.744 1.00 0.00 C ATOM 388 CE2 PHE A 27 7.445 15.166 0.537 1.00 0.00 C ATOM 389 CZ PHE A 27 8.329 15.520 -0.433 1.00 0.00 C ATOM 0 H PHE A 27 3.060 13.059 -3.246 1.00 0.00 H new ATOM 0 HA PHE A 27 5.433 12.071 -1.920 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.097 14.501 -2.398 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.745 14.204 -0.707 1.00 0.00 H new ATOM 0 HD1 PHE A 27 6.440 14.772 -3.138 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.464 14.380 0.956 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.691 15.666 -2.515 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.715 15.270 1.577 1.00 0.00 H new ATOM 0 HZ PHE A 27 9.300 15.907 -0.164 1.00 0.00 H new ATOM 399 N ASN A 28 2.596 12.187 -0.238 1.00 0.00 N ATOM 400 CA ASN A 28 1.881 11.603 0.883 1.00 0.00 C ATOM 401 C ASN A 28 0.380 11.600 0.581 1.00 0.00 C ATOM 402 O ASN A 28 -0.361 12.441 1.090 1.00 0.00 O ATOM 403 CB ASN A 28 2.103 12.413 2.162 1.00 0.00 C ATOM 404 CG ASN A 28 2.068 11.509 3.397 1.00 0.00 C ATOM 405 OD1 ASN A 28 1.512 10.424 3.388 1.00 0.00 O ATOM 406 ND2 ASN A 28 2.691 12.016 4.456 1.00 0.00 N ATOM 0 H ASN A 28 2.094 12.931 -0.723 1.00 0.00 H new ATOM 0 HA ASN A 28 2.255 10.589 1.028 1.00 0.00 H new ATOM 0 HB2 ASN A 28 3.063 12.926 2.110 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.335 13.182 2.248 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.723 11.490 5.329 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.137 12.931 4.396 1.00 0.00 H new ATOM 413 N ALA A 29 -0.022 10.647 -0.246 1.00 0.00 N ATOM 414 CA ALA A 29 -1.419 10.525 -0.625 1.00 0.00 C ATOM 415 C ALA A 29 -1.705 9.082 -1.046 1.00 0.00 C ATOM 416 O ALA A 29 -2.240 8.297 -0.264 1.00 0.00 O ATOM 417 CB ALA A 29 -1.740 11.531 -1.732 1.00 0.00 C ATOM 0 H ALA A 29 0.596 9.952 -0.665 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.067 10.756 0.221 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.788 11.438 -2.015 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.550 12.542 -1.371 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.111 11.331 -2.599 1.00 0.00 H new ATOM 423 N PHE A 30 -1.336 8.777 -2.281 1.00 0.00 N ATOM 424 CA PHE A 30 -1.545 7.442 -2.816 1.00 0.00 C ATOM 425 C PHE A 30 -0.399 6.506 -2.422 1.00 0.00 C ATOM 426 O PHE A 30 0.712 6.635 -2.930 1.00 0.00 O ATOM 427 CB PHE A 30 -1.581 7.571 -4.340 1.00 0.00 C ATOM 428 CG PHE A 30 -2.991 7.604 -4.929 1.00 0.00 C ATOM 429 CD1 PHE A 30 -3.937 6.733 -4.482 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.304 8.504 -5.900 1.00 0.00 C ATOM 431 CE1 PHE A 30 -5.246 6.764 -5.028 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.614 8.535 -6.447 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.557 7.664 -5.998 1.00 0.00 C ATOM 0 H PHE A 30 -0.894 9.431 -2.927 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.471 7.025 -2.421 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.056 8.481 -4.630 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.035 6.735 -4.778 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.691 6.018 -3.711 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.555 9.196 -6.255 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.996 6.072 -4.673 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.861 9.249 -7.218 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.554 7.687 -6.413 1.00 0.00 H new ATOM 443 N CYS A 31 -0.712 5.589 -1.520 1.00 0.00 N ATOM 444 CA CYS A 31 0.277 4.633 -1.051 1.00 0.00 C ATOM 445 C CYS A 31 -0.436 3.312 -0.750 1.00 0.00 C ATOM 446 O CYS A 31 -1.289 3.251 0.134 1.00 0.00 O ATOM 447 CB CYS A 31 1.041 5.159 0.165 1.00 0.00 C ATOM 448 SG CYS A 31 2.685 4.399 0.426 1.00 0.00 S ATOM 0 H CYS A 31 -1.636 5.487 -1.101 1.00 0.00 H new ATOM 0 HA CYS A 31 1.026 4.472 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.167 6.236 0.059 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.435 4.995 1.056 1.00 0.00 H new ATOM 453 N TYR A 32 -0.060 2.288 -1.501 1.00 0.00 N ATOM 454 CA TYR A 32 -0.650 0.973 -1.325 1.00 0.00 C ATOM 455 C TYR A 32 0.379 -0.130 -1.574 1.00 0.00 C ATOM 456 O TYR A 32 1.550 0.153 -1.824 1.00 0.00 O ATOM 457 CB TYR A 32 -1.760 0.866 -2.374 1.00 0.00 C ATOM 458 CG TYR A 32 -1.661 1.908 -3.491 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.502 2.019 -4.231 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.734 2.735 -3.759 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.410 2.999 -5.282 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.641 3.715 -4.810 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.484 3.799 -5.520 1.00 0.00 C ATOM 464 OH TYR A 32 -1.397 4.723 -6.512 1.00 0.00 O ATOM 0 H TYR A 32 0.647 2.343 -2.234 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.022 0.853 -0.307 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.734 -0.130 -2.816 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.726 0.969 -1.879 1.00 0.00 H new ATOM 0 HD1 TYR A 32 0.336 1.371 -4.022 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.642 2.647 -3.181 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.492 3.097 -5.868 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.472 4.369 -5.030 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.960 5.494 -6.291 1.00 0.00 H new ATOM 474 N CYS A 33 -0.093 -1.365 -1.499 1.00 0.00 N ATOM 475 CA CYS A 33 0.772 -2.512 -1.713 1.00 0.00 C ATOM 476 C CYS A 33 0.877 -2.759 -3.220 1.00 0.00 C ATOM 477 O CYS A 33 -0.116 -3.083 -3.871 1.00 0.00 O ATOM 478 CB CYS A 33 0.268 -3.749 -0.966 1.00 0.00 C ATOM 479 SG CYS A 33 0.908 -3.928 0.739 1.00 0.00 S ATOM 0 H CYS A 33 -1.065 -1.597 -1.293 1.00 0.00 H new ATOM 0 HA CYS A 33 1.763 -2.304 -1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.821 -3.715 -0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.540 -4.637 -1.537 1.00 0.00 H new ATOM 484 N ARG A 34 2.089 -2.599 -3.729 1.00 0.00 N ATOM 485 CA ARG A 34 2.337 -2.800 -5.147 1.00 0.00 C ATOM 486 C ARG A 34 3.533 -3.732 -5.349 1.00 0.00 C ATOM 487 O ARG A 34 4.647 -3.418 -4.930 1.00 0.00 O ATOM 488 CB ARG A 34 2.608 -1.471 -5.854 1.00 0.00 C ATOM 489 CG ARG A 34 2.983 -1.696 -7.321 1.00 0.00 C ATOM 490 CD ARG A 34 1.788 -2.221 -8.119 1.00 0.00 C ATOM 491 NE ARG A 34 2.251 -3.153 -9.170 1.00 0.00 N ATOM 492 CZ ARG A 34 2.481 -4.457 -8.971 1.00 0.00 C ATOM 493 NH1 ARG A 34 2.290 -4.993 -7.758 1.00 0.00 N ATOM 494 NH2 ARG A 34 2.899 -5.227 -9.985 1.00 0.00 N ATOM 0 H ARG A 34 2.910 -2.333 -3.186 1.00 0.00 H new ATOM 0 HA ARG A 34 1.444 -3.251 -5.579 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.724 -0.836 -5.794 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.415 -0.943 -5.346 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.334 -0.761 -7.758 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.807 -2.406 -7.384 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.090 -2.729 -7.453 1.00 0.00 H new ATOM 0 HD3 ARG A 34 1.249 -1.389 -8.571 1.00 0.00 H new ATOM 0 HE ARG A 34 2.405 -2.778 -10.106 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.969 -4.408 -6.987 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.465 -5.986 -7.606 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.042 -4.820 -10.909 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.074 -6.220 -9.833 1.00 0.00 H new