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+ -144:sc= 0.354 (180deg=0.035) USER MOD Single : A 5 HIS : no HD1:sc= -0.498 X(o=-0.5,f=-0.26) USER MOD Single : A 7 SER OG : rot -160:sc= -0.274 USER MOD Single : A 11 GLN : amide:sc= -9.88! C(o=-9.9!,f=-17!) USER MOD Single : A 12 GLN : amide:sc= -0.278 K(o=-0.28,f=-2.3!) USER MOD Single : A 21 THR OG1 : rot -160:sc= -0.035 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.027 -8.072 7.860 1.00 0.00 N ATOM 2 CA CYS A 1 -3.044 -7.661 6.874 1.00 0.00 C ATOM 3 C CYS A 1 -3.758 -6.846 5.793 1.00 0.00 C ATOM 4 O CYS A 1 -4.983 -6.884 5.692 1.00 0.00 O ATOM 5 CB CYS A 1 -2.297 -8.859 6.284 1.00 0.00 C ATOM 6 SG CYS A 1 -3.372 -10.224 5.706 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.596 -8.058 8.806 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.835 -7.418 7.838 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.355 -9.035 7.643 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.284 -7.043 7.352 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.689 -8.514 5.447 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.612 -9.249 7.037 1.00 0.00 H new ATOM 11 N VAL A 2 -2.962 -6.128 5.015 1.00 0.00 N ATOM 12 CA VAL A 2 -3.503 -5.306 3.946 1.00 0.00 C ATOM 13 C VAL A 2 -3.214 -5.972 2.599 1.00 0.00 C ATOM 14 O VAL A 2 -2.183 -6.620 2.433 1.00 0.00 O ATOM 15 CB VAL A 2 -2.943 -3.886 4.044 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.774 -3.266 2.656 1.00 0.00 C ATOM 17 CG2 VAL A 2 -3.825 -3.007 4.932 1.00 0.00 C ATOM 0 H VAL A 2 -1.946 -6.098 5.103 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.586 -5.221 4.040 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.958 -3.947 4.507 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.374 -2.257 2.755 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.086 -3.873 2.068 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.741 -3.226 2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -3.403 -2.003 4.984 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.830 -2.957 4.512 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.872 -3.433 5.934 1.00 0.00 H new ATOM 27 N ARG A 3 -4.143 -5.788 1.673 1.00 0.00 N ATOM 28 CA ARG A 3 -4.001 -6.363 0.346 1.00 0.00 C ATOM 29 C ARG A 3 -3.186 -5.429 -0.552 1.00 0.00 C ATOM 30 O ARG A 3 -2.852 -4.315 -0.154 1.00 0.00 O ATOM 31 CB ARG A 3 -5.366 -6.613 -0.295 1.00 0.00 C ATOM 32 CG ARG A 3 -6.182 -7.616 0.523 1.00 0.00 C ATOM 33 CD ARG A 3 -5.281 -8.707 1.108 1.00 0.00 C ATOM 34 NE ARG A 3 -4.448 -9.302 0.040 1.00 0.00 N ATOM 35 CZ ARG A 3 -4.927 -10.087 -0.937 1.00 0.00 C ATOM 36 NH1 ARG A 3 -6.235 -10.374 -0.984 1.00 0.00 N ATOM 37 NH2 ARG A 3 -4.099 -10.583 -1.864 1.00 0.00 N ATOM 0 H ARG A 3 -4.997 -5.249 1.815 1.00 0.00 H new ATOM 0 HA ARG A 3 -3.483 -7.316 0.451 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.912 -5.673 -0.374 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.232 -6.989 -1.309 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.701 -7.097 1.329 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -6.946 -8.070 -0.108 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.644 -8.286 1.885 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.890 -9.479 1.579 1.00 0.00 H new ATOM 0 HE ARG A 3 -3.448 -9.103 0.047 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -6.866 -9.996 -0.277 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -6.600 -10.971 -1.726 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -3.103 -10.364 -1.828 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -4.464 -11.180 -2.607 1.00 0.00 H new ATOM 51 N LEU A 4 -2.890 -5.920 -1.747 1.00 0.00 N ATOM 52 CA LEU A 4 -2.121 -5.143 -2.705 1.00 0.00 C ATOM 53 C LEU A 4 -2.927 -3.911 -3.119 1.00 0.00 C ATOM 54 O LEU A 4 -2.402 -2.798 -3.132 1.00 0.00 O ATOM 55 CB LEU A 4 -1.691 -6.020 -3.883 1.00 0.00 C ATOM 56 CG LEU A 4 -0.233 -5.877 -4.327 1.00 0.00 C ATOM 57 CD1 LEU A 4 0.551 -7.162 -4.057 1.00 0.00 C ATOM 58 CD2 LEU A 4 -0.148 -5.452 -5.794 1.00 0.00 C ATOM 0 H LEU A 4 -3.169 -6.845 -2.073 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.198 -4.783 -2.251 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.869 -7.062 -3.619 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -2.333 -5.792 -4.734 1.00 0.00 H new ATOM 0 HG LEU A 4 0.229 -5.088 -3.734 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.584 -7.033 -4.382 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.531 -7.383 -2.990 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.098 -7.987 -4.607 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.898 -5.357 -6.085 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.632 -6.202 -6.419 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.649 -4.493 -5.925 1.00 0.00 H new ATOM 70 N HIS A 5 -4.189 -4.149 -3.447 1.00 0.00 N ATOM 71 CA HIS A 5 -5.071 -3.072 -3.860 1.00 0.00 C ATOM 72 C HIS A 5 -5.711 -2.431 -2.627 1.00 0.00 C ATOM 73 O HIS A 5 -6.914 -2.176 -2.609 1.00 0.00 O ATOM 74 CB HIS A 5 -6.104 -3.574 -4.871 1.00 0.00 C ATOM 75 CG HIS A 5 -6.039 -2.883 -6.211 1.00 0.00 C ATOM 76 ND1 HIS A 5 -6.590 -3.422 -7.360 1.00 0.00 N ATOM 77 CD2 HIS A 5 -5.482 -1.691 -6.574 1.00 0.00 C ATOM 78 CE1 HIS A 5 -6.368 -2.584 -8.363 1.00 0.00 C ATOM 79 NE2 HIS A 5 -5.680 -1.513 -7.873 1.00 0.00 N ATOM 0 H HIS A 5 -4.621 -5.073 -3.435 1.00 0.00 H new ATOM 0 HA HIS A 5 -4.494 -2.300 -4.370 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -5.962 -4.645 -5.019 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -7.102 -3.440 -4.453 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -4.967 -1.008 -5.915 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -6.678 -2.725 -9.388 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -5.369 -0.708 -8.416 1.00 0.00 H new ATOM 88 N GLU A 6 -4.877 -2.189 -1.626 1.00 0.00 N ATOM 89 CA GLU A 6 -5.346 -1.583 -0.391 1.00 0.00 C ATOM 90 C GLU A 6 -4.259 -0.685 0.204 1.00 0.00 C ATOM 91 O GLU A 6 -3.254 -1.175 0.715 1.00 0.00 O ATOM 92 CB GLU A 6 -5.785 -2.650 0.612 1.00 0.00 C ATOM 93 CG GLU A 6 -7.147 -3.234 0.231 1.00 0.00 C ATOM 94 CD GLU A 6 -7.857 -3.815 1.455 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.212 -4.623 2.157 1.00 0.00 O ATOM 96 OE2 GLU A 6 -9.031 -3.437 1.662 1.00 0.00 O ATOM 0 H GLU A 6 -3.880 -2.402 -1.645 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.216 -0.967 -0.619 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.042 -3.446 0.650 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.838 -2.216 1.610 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -7.766 -2.458 -0.219 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.015 -4.012 -0.521 1.00 0.00 H new ATOM 103 N SER A 7 -4.500 0.615 0.120 1.00 0.00 N ATOM 104 CA SER A 7 -3.555 1.587 0.645 1.00 0.00 C ATOM 105 C SER A 7 -2.968 1.085 1.966 1.00 0.00 C ATOM 106 O SER A 7 -3.603 0.306 2.675 1.00 0.00 O ATOM 107 CB SER A 7 -4.220 2.951 0.844 1.00 0.00 C ATOM 108 OG SER A 7 -3.839 3.555 2.077 1.00 0.00 O ATOM 0 H SER A 7 -5.336 1.018 -0.304 1.00 0.00 H new ATOM 0 HA SER A 7 -2.751 1.708 -0.080 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.950 3.610 0.019 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.303 2.834 0.817 1.00 0.00 H new ATOM 0 HG SER A 7 -4.495 4.241 2.322 1.00 0.00 H new ATOM 114 N CYS A 8 -1.762 1.552 2.255 1.00 0.00 N ATOM 115 CA CYS A 8 -1.082 1.161 3.479 1.00 0.00 C ATOM 116 C CYS A 8 -0.859 2.414 4.326 1.00 0.00 C ATOM 117 O CYS A 8 -0.249 2.346 5.393 1.00 0.00 O ATOM 118 CB CYS A 8 0.229 0.428 3.187 1.00 0.00 C ATOM 119 SG CYS A 8 0.844 0.609 1.472 1.00 0.00 S ATOM 0 H CYS A 8 -1.238 2.197 1.663 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.701 0.456 4.033 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.994 0.793 3.873 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.091 -0.632 3.399 1.00 0.00 H new ATOM 124 N LEU A 9 -1.366 3.529 3.822 1.00 0.00 N ATOM 125 CA LEU A 9 -1.231 4.796 4.521 1.00 0.00 C ATOM 126 C LEU A 9 -1.364 4.560 6.026 1.00 0.00 C ATOM 127 O LEU A 9 -2.396 4.081 6.494 1.00 0.00 O ATOM 128 CB LEU A 9 -2.221 5.822 3.969 1.00 0.00 C ATOM 129 CG LEU A 9 -1.628 6.921 3.085 1.00 0.00 C ATOM 130 CD1 LEU A 9 -2.731 7.747 2.419 1.00 0.00 C ATOM 131 CD2 LEU A 9 -0.656 7.797 3.880 1.00 0.00 C ATOM 0 H LEU A 9 -1.871 3.582 2.937 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.242 5.221 4.351 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.980 5.292 3.394 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.730 6.295 4.809 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.057 6.446 2.287 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.281 8.521 1.797 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.349 7.097 1.799 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.350 8.213 3.186 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.248 8.571 3.229 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.184 8.264 4.712 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.157 7.181 4.265 1.00 0.00 H new ATOM 143 N GLY A 10 -0.306 4.909 6.744 1.00 0.00 N ATOM 144 CA GLY A 10 -0.294 4.740 8.187 1.00 0.00 C ATOM 145 C GLY A 10 -0.777 3.344 8.582 1.00 0.00 C ATOM 146 O GLY A 10 -1.662 3.203 9.424 1.00 0.00 O ATOM 0 H GLY A 10 0.548 5.308 6.354 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.715 4.900 8.567 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.932 5.493 8.650 1.00 0.00 H new ATOM 150 N GLN A 11 -0.175 2.344 7.952 1.00 0.00 N ATOM 151 CA GLN A 11 -0.533 0.964 8.227 1.00 0.00 C ATOM 152 C GLN A 11 0.399 0.374 9.287 1.00 0.00 C ATOM 153 O GLN A 11 1.619 0.481 9.175 1.00 0.00 O ATOM 154 CB GLN A 11 -0.507 0.126 6.947 1.00 0.00 C ATOM 155 CG GLN A 11 -0.266 -1.351 7.264 1.00 0.00 C ATOM 156 CD GLN A 11 -1.068 -2.252 6.322 1.00 0.00 C ATOM 157 OE1 GLN A 11 -1.110 -2.054 5.118 1.00 0.00 O ATOM 158 NE2 GLN A 11 -1.700 -3.250 6.934 1.00 0.00 N ATOM 0 H GLN A 11 0.558 2.463 7.253 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.551 0.944 8.616 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.452 0.238 6.415 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.277 0.492 6.284 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.796 -1.578 7.173 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.548 -1.556 8.297 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.623 -3.359 7.945 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.262 -3.907 6.392 1.00 0.00 H new ATOM 167 N GLN A 12 -0.210 -0.235 10.293 1.00 0.00 N ATOM 168 CA GLN A 12 0.550 -0.842 11.372 1.00 0.00 C ATOM 169 C GLN A 12 0.702 -2.346 11.135 1.00 0.00 C ATOM 170 O GLN A 12 1.635 -2.967 11.641 1.00 0.00 O ATOM 171 CB GLN A 12 -0.104 -0.564 12.728 1.00 0.00 C ATOM 172 CG GLN A 12 0.946 -0.194 13.777 1.00 0.00 C ATOM 173 CD GLN A 12 0.578 -0.770 15.146 1.00 0.00 C ATOM 174 OE1 GLN A 12 -0.175 -1.721 15.267 1.00 0.00 O ATOM 175 NE2 GLN A 12 1.150 -0.139 16.168 1.00 0.00 N ATOM 0 H GLN A 12 -1.222 -0.321 10.384 1.00 0.00 H new ATOM 0 HA GLN A 12 1.544 -0.394 11.386 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.825 0.247 12.628 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.657 -1.444 13.056 1.00 0.00 H new ATOM 0 HG2 GLN A 12 1.921 -0.571 13.470 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.031 0.891 13.845 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.771 0.651 15.996 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.967 -0.446 17.123 1.00 0.00 H new ATOM 184 N VAL A 13 -0.230 -2.888 10.364 1.00 0.00 N ATOM 185 CA VAL A 13 -0.212 -4.307 10.053 1.00 0.00 C ATOM 186 C VAL A 13 0.500 -4.522 8.715 1.00 0.00 C ATOM 187 O VAL A 13 0.569 -3.613 7.891 1.00 0.00 O ATOM 188 CB VAL A 13 -1.636 -4.865 10.068 1.00 0.00 C ATOM 189 CG1 VAL A 13 -1.741 -6.079 10.995 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.643 -3.784 10.465 1.00 0.00 C ATOM 0 H VAL A 13 -1.002 -2.370 9.946 1.00 0.00 H new ATOM 0 HA VAL A 13 0.346 -4.857 10.811 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.877 -5.194 9.057 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -2.764 -6.456 10.987 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.064 -6.860 10.650 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -1.470 -5.787 12.010 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.648 -4.206 10.468 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.403 -3.411 11.461 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.597 -2.963 9.749 1.00 0.00 H new ATOM 200 N PRO A 14 1.026 -5.764 8.538 1.00 0.00 N ATOM 201 CA PRO A 14 1.731 -6.112 7.316 1.00 0.00 C ATOM 202 C PRO A 14 0.752 -6.324 6.160 1.00 0.00 C ATOM 203 O PRO A 14 -0.463 -6.332 6.363 1.00 0.00 O ATOM 204 CB PRO A 14 2.523 -7.363 7.661 1.00 0.00 C ATOM 205 CG PRO A 14 1.879 -7.933 8.912 1.00 0.00 C ATOM 206 CD PRO A 14 0.966 -6.867 9.493 1.00 0.00 C ATOM 0 HA PRO A 14 2.395 -5.319 6.973 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.492 -8.083 6.843 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.572 -7.125 7.836 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.312 -8.833 8.673 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.641 -8.220 9.637 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.053 -7.237 9.606 1.00 0.00 H new ATOM 0 HD3 PRO A 14 1.303 -6.553 10.481 1.00 0.00 H new ATOM 214 N CYS A 15 1.314 -6.489 4.972 1.00 0.00 N ATOM 215 CA CYS A 15 0.505 -6.701 3.783 1.00 0.00 C ATOM 216 C CYS A 15 0.256 -8.202 3.634 1.00 0.00 C ATOM 217 O CYS A 15 1.169 -9.009 3.809 1.00 0.00 O ATOM 218 CB CYS A 15 1.163 -6.104 2.539 1.00 0.00 C ATOM 219 SG CYS A 15 0.378 -4.574 1.913 1.00 0.00 S ATOM 0 H CYS A 15 2.320 -6.480 4.807 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.449 -6.185 3.891 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.208 -5.893 2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.152 -6.851 1.746 1.00 0.00 H new ATOM 224 N CYS A 16 -0.985 -8.534 3.311 1.00 0.00 N ATOM 225 CA CYS A 16 -1.367 -9.926 3.135 1.00 0.00 C ATOM 226 C CYS A 16 -0.371 -10.579 2.174 1.00 0.00 C ATOM 227 O CYS A 16 0.019 -11.729 2.366 1.00 0.00 O ATOM 228 CB CYS A 16 -2.808 -10.059 2.642 1.00 0.00 C ATOM 229 SG CYS A 16 -4.087 -9.799 3.926 1.00 0.00 S ATOM 0 H CYS A 16 -1.740 -7.863 3.166 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.333 -10.440 4.096 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.970 -9.341 1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.940 -11.053 2.214 1.00 0.00 H new ATOM 234 N ASP A 17 0.010 -9.815 1.160 1.00 0.00 N ATOM 235 CA ASP A 17 0.953 -10.306 0.168 1.00 0.00 C ATOM 236 C ASP A 17 2.357 -9.808 0.514 1.00 0.00 C ATOM 237 O ASP A 17 2.604 -8.603 0.539 1.00 0.00 O ATOM 238 CB ASP A 17 0.600 -9.790 -1.229 1.00 0.00 C ATOM 239 CG ASP A 17 -0.721 -10.313 -1.797 1.00 0.00 C ATOM 240 OD1 ASP A 17 -1.220 -11.315 -1.242 1.00 0.00 O ATOM 241 OD2 ASP A 17 -1.202 -9.698 -2.773 1.00 0.00 O ATOM 0 H ASP A 17 -0.316 -8.861 1.004 1.00 0.00 H new ATOM 0 HA ASP A 17 0.911 -11.395 0.173 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.559 -8.701 -1.198 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.404 -10.059 -1.913 1.00 0.00 H new ATOM 246 N PRO A 18 3.263 -10.786 0.783 1.00 0.00 N ATOM 247 CA PRO A 18 4.637 -10.459 1.128 1.00 0.00 C ATOM 248 C PRO A 18 5.424 -10.020 -0.110 1.00 0.00 C ATOM 249 O PRO A 18 6.418 -9.307 0.004 1.00 0.00 O ATOM 250 CB PRO A 18 5.192 -11.721 1.768 1.00 0.00 C ATOM 251 CG PRO A 18 4.267 -12.848 1.340 1.00 0.00 C ATOM 252 CD PRO A 18 3.006 -12.223 0.764 1.00 0.00 C ATOM 0 HA PRO A 18 4.709 -9.615 1.814 1.00 0.00 H new ATOM 0 HB2 PRO A 18 6.214 -11.909 1.439 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.219 -11.629 2.854 1.00 0.00 H new ATOM 0 HG2 PRO A 18 4.754 -13.480 0.597 1.00 0.00 H new ATOM 0 HG3 PRO A 18 4.023 -13.485 2.190 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.815 -12.578 -0.249 1.00 0.00 H new ATOM 0 HD3 PRO A 18 2.130 -12.477 1.361 1.00 0.00 H new ATOM 260 N ALA A 19 4.947 -10.468 -1.263 1.00 0.00 N ATOM 261 CA ALA A 19 5.594 -10.130 -2.520 1.00 0.00 C ATOM 262 C ALA A 19 5.038 -8.800 -3.033 1.00 0.00 C ATOM 263 O ALA A 19 5.088 -8.523 -4.230 1.00 0.00 O ATOM 264 CB ALA A 19 5.393 -11.271 -3.520 1.00 0.00 C ATOM 0 H ALA A 19 4.122 -11.061 -1.353 1.00 0.00 H new ATOM 0 HA ALA A 19 6.668 -10.006 -2.378 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.878 -11.018 -4.463 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.831 -12.186 -3.121 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.327 -11.423 -3.690 1.00 0.00 H new ATOM 270 N ALA A 20 4.522 -8.012 -2.101 1.00 0.00 N ATOM 271 CA ALA A 20 3.957 -6.718 -2.445 1.00 0.00 C ATOM 272 C ALA A 20 4.947 -5.616 -2.058 1.00 0.00 C ATOM 273 O ALA A 20 5.892 -5.860 -1.310 1.00 0.00 O ATOM 274 CB ALA A 20 2.602 -6.552 -1.754 1.00 0.00 C ATOM 0 H ALA A 20 4.483 -8.244 -1.109 1.00 0.00 H new ATOM 0 HA ALA A 20 3.786 -6.647 -3.519 1.00 0.00 H new ATOM 0 HB1 ALA A 20 2.178 -5.581 -2.012 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.927 -7.342 -2.083 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.734 -6.614 -0.674 1.00 0.00 H new ATOM 280 N THR A 21 4.695 -4.428 -2.588 1.00 0.00 N ATOM 281 CA THR A 21 5.551 -3.288 -2.308 1.00 0.00 C ATOM 282 C THR A 21 4.708 -2.041 -2.037 1.00 0.00 C ATOM 283 O THR A 21 4.157 -1.447 -2.962 1.00 0.00 O ATOM 284 CB THR A 21 6.519 -3.124 -3.482 1.00 0.00 C ATOM 285 OG1 THR A 21 5.969 -3.953 -4.503 1.00 0.00 O ATOM 286 CG2 THR A 21 7.891 -3.740 -3.201 1.00 0.00 C ATOM 0 H THR A 21 3.911 -4.230 -3.209 1.00 0.00 H new ATOM 0 HA THR A 21 6.138 -3.447 -1.403 1.00 0.00 H new ATOM 0 HB THR A 21 6.637 -2.065 -3.710 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.663 -4.163 -5.163 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.539 -3.596 -4.066 1.00 0.00 H new ATOM 0 HG22 THR A 21 8.335 -3.257 -2.330 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.778 -4.806 -3.006 1.00 0.00 H new ATOM 294 N CYS A 22 4.634 -1.681 -0.764 1.00 0.00 N ATOM 295 CA CYS A 22 3.867 -0.515 -0.359 1.00 0.00 C ATOM 296 C CYS A 22 4.517 0.725 -0.978 1.00 0.00 C ATOM 297 O CYS A 22 5.316 1.399 -0.331 1.00 0.00 O ATOM 298 CB CYS A 22 3.766 -0.407 1.164 1.00 0.00 C ATOM 299 SG CYS A 22 2.840 1.052 1.769 1.00 0.00 S ATOM 0 H CYS A 22 5.093 -2.176 0.001 1.00 0.00 H new ATOM 0 HA CYS A 22 2.842 -0.605 -0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.288 -1.308 1.547 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.773 -0.379 1.580 1.00 0.00 H new ATOM 304 N TYR A 23 4.146 0.987 -2.223 1.00 0.00 N ATOM 305 CA TYR A 23 4.682 2.135 -2.935 1.00 0.00 C ATOM 306 C TYR A 23 3.704 3.312 -2.894 1.00 0.00 C ATOM 307 O TYR A 23 2.491 3.114 -2.874 1.00 0.00 O ATOM 308 CB TYR A 23 4.857 1.685 -4.387 1.00 0.00 C ATOM 309 CG TYR A 23 5.783 2.583 -5.211 1.00 0.00 C ATOM 310 CD1 TYR A 23 5.344 3.822 -5.633 1.00 0.00 C ATOM 311 CD2 TYR A 23 7.055 2.155 -5.531 1.00 0.00 C ATOM 312 CE1 TYR A 23 6.214 4.667 -6.408 1.00 0.00 C ATOM 313 CE2 TYR A 23 7.925 3.001 -6.304 1.00 0.00 C ATOM 314 CZ TYR A 23 7.462 4.216 -6.706 1.00 0.00 C ATOM 315 OH TYR A 23 8.285 5.014 -7.437 1.00 0.00 O ATOM 0 H TYR A 23 3.482 0.425 -2.756 1.00 0.00 H new ATOM 0 HA TYR A 23 5.617 2.465 -2.483 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.251 0.669 -4.396 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.879 1.652 -4.867 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.348 4.157 -5.382 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.398 1.185 -5.201 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.883 5.638 -6.746 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.924 2.679 -6.560 1.00 0.00 H new ATOM 0 HH TYR A 23 9.144 4.562 -7.572 1.00 0.00 H new ATOM 325 N CYS A 24 4.270 4.509 -2.882 1.00 0.00 N ATOM 326 CA CYS A 24 3.465 5.717 -2.842 1.00 0.00 C ATOM 327 C CYS A 24 3.763 6.535 -4.101 1.00 0.00 C ATOM 328 O CYS A 24 4.921 6.821 -4.398 1.00 0.00 O ATOM 329 CB CYS A 24 3.714 6.523 -1.566 1.00 0.00 C ATOM 330 SG CYS A 24 4.169 5.522 -0.103 1.00 0.00 S ATOM 0 H CYS A 24 5.277 4.668 -2.899 1.00 0.00 H new ATOM 0 HA CYS A 24 2.408 5.451 -2.824 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.509 7.243 -1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.816 7.094 -1.333 1.00 0.00 H new ATOM 335 N ARG A 25 2.698 6.888 -4.806 1.00 0.00 N ATOM 336 CA ARG A 25 2.832 7.667 -6.024 1.00 0.00 C ATOM 337 C ARG A 25 3.296 9.087 -5.699 1.00 0.00 C ATOM 338 O ARG A 25 4.409 9.477 -6.052 1.00 0.00 O ATOM 339 CB ARG A 25 1.506 7.733 -6.784 1.00 0.00 C ATOM 340 CG ARG A 25 1.528 8.847 -7.831 1.00 0.00 C ATOM 341 CD ARG A 25 2.834 8.825 -8.630 1.00 0.00 C ATOM 342 NE ARG A 25 3.212 7.427 -8.940 1.00 0.00 N ATOM 343 CZ ARG A 25 3.966 7.068 -9.989 1.00 0.00 C ATOM 344 NH1 ARG A 25 4.427 8.002 -10.832 1.00 0.00 N ATOM 345 NH2 ARG A 25 4.258 5.778 -10.192 1.00 0.00 N ATOM 0 H ARG A 25 1.738 6.648 -4.556 1.00 0.00 H new ATOM 0 HA ARG A 25 3.574 7.174 -6.652 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.314 6.776 -7.270 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.689 7.904 -6.083 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.682 8.731 -8.508 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.414 9.814 -7.341 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.715 9.392 -9.553 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.628 9.308 -8.060 1.00 0.00 H new ATOM 0 HE ARG A 25 2.878 6.692 -8.317 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.204 8.985 -10.675 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.001 7.730 -11.630 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.907 5.068 -9.549 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.832 5.504 -10.990 1.00 0.00 H new ATOM 359 N PHE A 26 2.421 9.823 -5.029 1.00 0.00 N ATOM 360 CA PHE A 26 2.727 11.191 -4.650 1.00 0.00 C ATOM 361 C PHE A 26 3.615 11.231 -3.405 1.00 0.00 C ATOM 362 O PHE A 26 4.329 10.270 -3.116 1.00 0.00 O ATOM 363 CB PHE A 26 1.397 11.877 -4.334 1.00 0.00 C ATOM 364 CG PHE A 26 1.321 13.333 -4.800 1.00 0.00 C ATOM 365 CD1 PHE A 26 1.530 13.639 -6.109 1.00 0.00 C ATOM 366 CD2 PHE A 26 1.043 14.318 -3.907 1.00 0.00 C ATOM 367 CE1 PHE A 26 1.458 14.989 -6.541 1.00 0.00 C ATOM 368 CE2 PHE A 26 0.973 15.669 -4.340 1.00 0.00 C ATOM 369 CZ PHE A 26 1.182 15.976 -5.648 1.00 0.00 C ATOM 0 H PHE A 26 1.499 9.497 -4.739 1.00 0.00 H new ATOM 0 HA PHE A 26 3.260 11.689 -5.460 1.00 0.00 H new ATOM 0 HB2 PHE A 26 0.589 11.314 -4.802 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.228 11.842 -3.258 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.750 12.855 -6.819 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.875 14.074 -2.868 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.623 15.232 -7.580 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.754 16.453 -3.630 1.00 0.00 H new ATOM 0 HZ PHE A 26 1.129 17.003 -5.977 1.00 0.00 H new ATOM 379 N PHE A 27 3.546 12.352 -2.702 1.00 0.00 N ATOM 380 CA PHE A 27 4.336 12.530 -1.496 1.00 0.00 C ATOM 381 C PHE A 27 3.721 11.765 -0.321 1.00 0.00 C ATOM 382 O PHE A 27 4.345 10.857 0.228 1.00 0.00 O ATOM 383 CB PHE A 27 4.330 14.024 -1.174 1.00 0.00 C ATOM 384 CG PHE A 27 5.332 14.432 -0.092 1.00 0.00 C ATOM 385 CD1 PHE A 27 6.660 14.484 -0.380 1.00 0.00 C ATOM 386 CD2 PHE A 27 4.895 14.742 1.158 1.00 0.00 C ATOM 387 CE1 PHE A 27 7.590 14.863 0.624 1.00 0.00 C ATOM 388 CE2 PHE A 27 5.825 15.120 2.162 1.00 0.00 C ATOM 389 CZ PHE A 27 7.154 15.172 1.874 1.00 0.00 C ATOM 0 H PHE A 27 2.954 13.147 -2.945 1.00 0.00 H new ATOM 0 HA PHE A 27 5.346 12.152 -1.653 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.547 14.582 -2.085 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.329 14.312 -0.854 1.00 0.00 H new ATOM 0 HD1 PHE A 27 7.007 14.237 -1.372 1.00 0.00 H new ATOM 0 HD2 PHE A 27 3.840 14.701 1.387 1.00 0.00 H new ATOM 0 HE1 PHE A 27 8.644 14.906 0.394 1.00 0.00 H new ATOM 0 HE2 PHE A 27 5.478 15.366 3.154 1.00 0.00 H new ATOM 0 HZ PHE A 27 7.862 15.459 2.638 1.00 0.00 H new ATOM 399 N ASN A 28 2.505 12.159 0.028 1.00 0.00 N ATOM 400 CA ASN A 28 1.799 11.522 1.128 1.00 0.00 C ATOM 401 C ASN A 28 0.300 11.503 0.822 1.00 0.00 C ATOM 402 O ASN A 28 -0.456 12.308 1.363 1.00 0.00 O ATOM 403 CB ASN A 28 2.007 12.290 2.434 1.00 0.00 C ATOM 404 CG ASN A 28 1.921 11.354 3.641 1.00 0.00 C ATOM 405 OD1 ASN A 28 2.857 10.647 3.977 1.00 0.00 O ATOM 406 ND2 ASN A 28 0.751 11.388 4.272 1.00 0.00 N ATOM 0 H ASN A 28 1.991 12.911 -0.431 1.00 0.00 H new ATOM 0 HA ASN A 28 2.189 10.510 1.240 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.980 12.782 2.420 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.255 13.074 2.523 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.595 10.799 5.090 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.009 12.003 3.938 1.00 0.00 H new ATOM 413 N ALA A 29 -0.083 10.575 -0.042 1.00 0.00 N ATOM 414 CA ALA A 29 -1.479 10.441 -0.425 1.00 0.00 C ATOM 415 C ALA A 29 -1.738 9.010 -0.900 1.00 0.00 C ATOM 416 O ALA A 29 -2.263 8.188 -0.149 1.00 0.00 O ATOM 417 CB ALA A 29 -1.816 11.481 -1.496 1.00 0.00 C ATOM 0 H ALA A 29 0.548 9.909 -0.488 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.131 10.628 0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.863 11.381 -1.784 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.643 12.481 -1.099 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -1.183 11.322 -2.369 1.00 0.00 H new ATOM 423 N PHE A 30 -1.356 8.754 -2.143 1.00 0.00 N ATOM 424 CA PHE A 30 -1.539 7.436 -2.726 1.00 0.00 C ATOM 425 C PHE A 30 -0.380 6.508 -2.359 1.00 0.00 C ATOM 426 O PHE A 30 0.733 6.672 -2.857 1.00 0.00 O ATOM 427 CB PHE A 30 -1.569 7.619 -4.245 1.00 0.00 C ATOM 428 CG PHE A 30 -2.979 7.679 -4.837 1.00 0.00 C ATOM 429 CD1 PHE A 30 -3.944 6.835 -4.383 1.00 0.00 C ATOM 430 CD2 PHE A 30 -3.267 8.577 -5.817 1.00 0.00 C ATOM 431 CE1 PHE A 30 -5.252 6.892 -4.933 1.00 0.00 C ATOM 432 CE2 PHE A 30 -4.575 8.633 -6.367 1.00 0.00 C ATOM 433 CZ PHE A 30 -5.540 7.789 -5.913 1.00 0.00 C ATOM 0 H PHE A 30 -0.920 9.437 -2.762 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.460 6.988 -2.352 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.039 8.537 -4.501 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.025 6.797 -4.711 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.716 6.122 -3.605 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -2.501 9.248 -6.177 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -6.019 6.222 -4.572 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.803 9.346 -7.146 1.00 0.00 H new ATOM 0 HZ PHE A 30 -6.535 7.831 -6.331 1.00 0.00 H new ATOM 443 N CYS A 31 -0.681 5.552 -1.492 1.00 0.00 N ATOM 444 CA CYS A 31 0.321 4.597 -1.053 1.00 0.00 C ATOM 445 C CYS A 31 -0.370 3.255 -0.801 1.00 0.00 C ATOM 446 O CYS A 31 -1.202 3.142 0.097 1.00 0.00 O ATOM 447 CB CYS A 31 1.072 5.094 0.185 1.00 0.00 C ATOM 448 SG CYS A 31 2.719 4.339 0.438 1.00 0.00 S ATOM 0 H CYS A 31 -1.605 5.419 -1.082 1.00 0.00 H new ATOM 0 HA CYS A 31 1.075 4.475 -1.830 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.191 6.175 0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.460 4.900 1.066 1.00 0.00 H new ATOM 453 N TYR A 32 0.000 2.275 -1.610 1.00 0.00 N ATOM 454 CA TYR A 32 -0.575 0.944 -1.486 1.00 0.00 C ATOM 455 C TYR A 32 0.455 -0.132 -1.831 1.00 0.00 C ATOM 456 O TYR A 32 1.555 0.179 -2.286 1.00 0.00 O ATOM 457 CB TYR A 32 -1.719 0.883 -2.501 1.00 0.00 C ATOM 458 CG TYR A 32 -1.566 1.857 -3.671 1.00 0.00 C ATOM 459 CD1 TYR A 32 -0.667 1.585 -4.683 1.00 0.00 C ATOM 460 CD2 TYR A 32 -2.324 3.010 -3.714 1.00 0.00 C ATOM 461 CE1 TYR A 32 -0.524 2.500 -5.785 1.00 0.00 C ATOM 462 CE2 TYR A 32 -2.180 3.926 -4.815 1.00 0.00 C ATOM 463 CZ TYR A 32 -1.287 3.626 -5.796 1.00 0.00 C ATOM 464 OH TYR A 32 -1.150 4.491 -6.837 1.00 0.00 O ATOM 0 H TYR A 32 0.690 2.374 -2.354 1.00 0.00 H new ATOM 0 HA TYR A 32 -0.912 0.765 -0.465 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.789 -0.132 -2.893 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.658 1.092 -1.988 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -0.071 0.685 -4.648 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.025 3.225 -2.921 1.00 0.00 H new ATOM 0 HE1 TYR A 32 0.173 2.297 -6.585 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.768 4.831 -4.861 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.758 5.250 -6.714 1.00 0.00 H new ATOM 474 N CYS A 33 0.062 -1.377 -1.601 1.00 0.00 N ATOM 475 CA CYS A 33 0.939 -2.502 -1.881 1.00 0.00 C ATOM 476 C CYS A 33 0.904 -2.773 -3.388 1.00 0.00 C ATOM 477 O CYS A 33 -0.166 -2.957 -3.964 1.00 0.00 O ATOM 478 CB CYS A 33 0.548 -3.739 -1.071 1.00 0.00 C ATOM 479 SG CYS A 33 1.569 -4.031 0.420 1.00 0.00 S ATOM 0 H CYS A 33 -0.851 -1.631 -1.224 1.00 0.00 H new ATOM 0 HA CYS A 33 1.957 -2.257 -1.579 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.495 -3.643 -0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.613 -4.615 -1.717 1.00 0.00 H new ATOM 484 N ARG A 34 2.089 -2.788 -3.981 1.00 0.00 N ATOM 485 CA ARG A 34 2.208 -3.033 -5.408 1.00 0.00 C ATOM 486 C ARG A 34 2.481 -4.516 -5.670 1.00 0.00 C ATOM 487 O ARG A 34 3.232 -5.151 -4.933 1.00 0.00 O ATOM 488 CB ARG A 34 3.335 -2.198 -6.019 1.00 0.00 C ATOM 489 CG ARG A 34 2.955 -1.702 -7.415 1.00 0.00 C ATOM 490 CD ARG A 34 3.575 -2.586 -8.499 1.00 0.00 C ATOM 491 NE ARG A 34 5.050 -2.579 -8.373 1.00 0.00 N ATOM 492 CZ ARG A 34 5.756 -3.535 -7.754 1.00 0.00 C ATOM 493 NH1 ARG A 34 5.127 -4.579 -7.198 1.00 0.00 N ATOM 494 NH2 ARG A 34 7.092 -3.446 -7.690 1.00 0.00 N ATOM 0 H ARG A 34 2.975 -2.634 -3.499 1.00 0.00 H new ATOM 0 HA ARG A 34 1.266 -2.745 -5.874 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.553 -1.347 -5.374 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.245 -2.795 -6.077 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.870 -1.698 -7.521 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.291 -0.673 -7.543 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.199 -3.605 -8.409 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.284 -2.225 -9.485 1.00 0.00 H new ATOM 0 HE ARG A 34 5.561 -1.797 -8.783 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.110 -4.646 -7.246 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.665 -5.307 -6.727 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.571 -2.651 -8.112 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.630 -4.174 -7.219 1.00 0.00 H new