USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 336 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 Set 1.1: A 15 HIS : no HD1:sc= -0.994 K(o=-3.4,f=-7.2!) USER MOD Set 1.2: A 19 MET CE :methyl -140:sc= -2.36 (180deg=-4.61!) USER MOD Set 2.1: A 9 THR OG1 : rot 30:sc= 0.226 USER MOD Set 2.2: A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 165:sc= -2.85 (180deg=-3.67!) USER MOD Single : A 22 CYS SG : rot 180:sc= 0.0102 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -2.64 K(o=-2.6,f=-3.5) USER MOD Single : A 32 LYS NZ :NH3+ -165:sc= -0.0121 (180deg=-0.205) USER MOD Single : A 33 LYS NZ :NH3+ 158:sc= -0.12 (180deg=-0.654) USER MOD Single : A 34 HIS : no HE2:sc= -4.91 K(o=-4.9,f=-5.8!) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 37 ASN : amide:sc= -1.79 K(o=-1.8,f=-6!) USER MOD Single : A 40 GLN : amide:sc= -0.134 X(o=-0.13,f=-0.14) USER MOD Single : A 43 THR OG1 : rot 99:sc= 1.25 USER MOD Single : A 47 GLN : amide:sc= -0.0949 K(o=-0.095,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 83 N THR A 9 -4.406 6.187 -1.244 1.00 0.00 N ATOM 84 CA THR A 9 -4.999 4.983 -0.675 1.00 0.00 C ATOM 85 C THR A 9 -5.853 4.252 -1.704 1.00 0.00 C ATOM 86 O THR A 9 -5.786 3.029 -1.824 1.00 0.00 O ATOM 87 CB THR A 9 -5.867 5.312 0.555 1.00 0.00 C ATOM 88 OG1 THR A 9 -5.148 6.172 1.446 1.00 0.00 O ATOM 89 CG2 THR A 9 -6.273 4.041 1.286 1.00 0.00 C ATOM 0 HA THR A 9 -4.175 4.339 -0.368 1.00 0.00 H new ATOM 0 HB THR A 9 -6.769 5.818 0.211 1.00 0.00 H new ATOM 0 HG1 THR A 9 -4.530 6.732 0.932 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.885 4.298 2.151 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.845 3.402 0.614 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.380 3.511 1.618 1.00 0.00 H new ATOM 97 N ALA A 10 -6.655 5.008 -2.446 1.00 0.00 N ATOM 98 CA ALA A 10 -7.520 4.431 -3.468 1.00 0.00 C ATOM 99 C ALA A 10 -6.707 3.923 -4.653 1.00 0.00 C ATOM 100 O ALA A 10 -6.954 2.831 -5.165 1.00 0.00 O ATOM 101 CB ALA A 10 -8.546 5.455 -3.930 1.00 0.00 C ATOM 0 H ALA A 10 -6.724 6.022 -2.359 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.043 3.581 -3.029 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.185 5.011 -4.693 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -9.156 5.767 -3.082 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.033 6.322 -4.346 1.00 0.00 H new ATOM 107 N ALA A 11 -5.736 4.722 -5.085 1.00 0.00 N ATOM 108 CA ALA A 11 -4.885 4.351 -6.209 1.00 0.00 C ATOM 109 C ALA A 11 -4.288 2.962 -6.011 1.00 0.00 C ATOM 110 O ALA A 11 -4.458 2.077 -6.851 1.00 0.00 O ATOM 111 CB ALA A 11 -3.781 5.381 -6.397 1.00 0.00 C ATOM 0 H ALA A 11 -5.520 5.630 -4.674 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.502 4.327 -7.108 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.153 5.092 -7.240 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.224 6.357 -6.593 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.174 5.433 -5.493 1.00 0.00 H new ATOM 117 N LEU A 12 -3.588 2.778 -4.898 1.00 0.00 N ATOM 118 CA LEU A 12 -2.964 1.495 -4.590 1.00 0.00 C ATOM 119 C LEU A 12 -4.019 0.419 -4.355 1.00 0.00 C ATOM 120 O LEU A 12 -4.045 -0.599 -5.045 1.00 0.00 O ATOM 121 CB LEU A 12 -2.067 1.625 -3.358 1.00 0.00 C ATOM 122 CG LEU A 12 -0.757 2.388 -3.558 1.00 0.00 C ATOM 123 CD1 LEU A 12 0.155 1.640 -4.517 1.00 0.00 C ATOM 124 CD2 LEU A 12 -1.032 3.795 -4.068 1.00 0.00 C ATOM 0 H LEU A 12 -3.438 3.500 -4.193 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.356 1.200 -5.445 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.635 2.120 -2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.830 0.624 -2.999 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.252 2.465 -2.595 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.082 2.198 -4.647 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.379 0.653 -4.111 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.341 1.531 -5.481 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.088 4.323 -4.205 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.558 3.740 -5.021 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.646 4.331 -3.344 1.00 0.00 H new ATOM 136 N MET A 13 -4.888 0.654 -3.377 1.00 0.00 N ATOM 137 CA MET A 13 -5.948 -0.294 -3.054 1.00 0.00 C ATOM 138 C MET A 13 -6.460 -0.988 -4.312 1.00 0.00 C ATOM 139 O MET A 13 -6.361 -2.208 -4.443 1.00 0.00 O ATOM 140 CB MET A 13 -7.101 0.419 -2.345 1.00 0.00 C ATOM 141 CG MET A 13 -6.950 0.466 -0.834 1.00 0.00 C ATOM 142 SD MET A 13 -7.556 -1.030 -0.029 1.00 0.00 S ATOM 143 CE MET A 13 -6.272 -1.301 1.191 1.00 0.00 C ATOM 0 H MET A 13 -4.879 1.492 -2.795 1.00 0.00 H new ATOM 0 HA MET A 13 -5.533 -1.050 -2.387 1.00 0.00 H new ATOM 0 HB2 MET A 13 -7.176 1.437 -2.726 1.00 0.00 H new ATOM 0 HB3 MET A 13 -8.036 -0.084 -2.593 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.899 0.610 -0.582 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.492 1.328 -0.445 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.622 -2.017 1.935 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.381 -1.693 0.701 1.00 0.00 H new ATOM 0 HE3 MET A 13 -6.031 -0.358 1.681 1.00 0.00 H new ATOM 153 N ALA A 14 -7.007 -0.203 -5.234 1.00 0.00 N ATOM 154 CA ALA A 14 -7.532 -0.742 -6.482 1.00 0.00 C ATOM 155 C ALA A 14 -6.476 -1.564 -7.213 1.00 0.00 C ATOM 156 O ALA A 14 -6.724 -2.705 -7.605 1.00 0.00 O ATOM 157 CB ALA A 14 -8.036 0.384 -7.373 1.00 0.00 C ATOM 0 H ALA A 14 -7.098 0.809 -5.140 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.366 -1.401 -6.241 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.425 -0.033 -8.302 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.829 0.928 -6.859 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.215 1.065 -7.597 1.00 0.00 H new ATOM 163 N HIS A 15 -5.297 -0.978 -7.394 1.00 0.00 N ATOM 164 CA HIS A 15 -4.202 -1.657 -8.078 1.00 0.00 C ATOM 165 C HIS A 15 -4.134 -3.126 -7.669 1.00 0.00 C ATOM 166 O HIS A 15 -4.085 -4.016 -8.519 1.00 0.00 O ATOM 167 CB HIS A 15 -2.873 -0.967 -7.770 1.00 0.00 C ATOM 168 CG HIS A 15 -1.870 -1.077 -8.877 1.00 0.00 C ATOM 169 ND1 HIS A 15 -1.834 -2.139 -9.756 1.00 0.00 N ATOM 170 CD2 HIS A 15 -0.864 -0.250 -9.245 1.00 0.00 C ATOM 171 CE1 HIS A 15 -0.847 -1.960 -10.617 1.00 0.00 C ATOM 172 NE2 HIS A 15 -0.243 -0.822 -10.329 1.00 0.00 N ATOM 0 H HIS A 15 -5.075 -0.034 -7.077 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.389 -1.605 -9.151 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.060 0.087 -7.563 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -2.450 -1.400 -6.863 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -0.599 0.685 -8.774 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.580 -2.631 -11.420 1.00 0.00 H new ATOM 0 HE2 HIS A 15 0.555 -0.431 -10.830 1.00 0.00 H new ATOM 181 N LEU A 16 -4.129 -3.371 -6.364 1.00 0.00 N ATOM 182 CA LEU A 16 -4.065 -4.732 -5.841 1.00 0.00 C ATOM 183 C LEU A 16 -5.270 -5.548 -6.299 1.00 0.00 C ATOM 184 O LEU A 16 -5.143 -6.724 -6.640 1.00 0.00 O ATOM 185 CB LEU A 16 -4.001 -4.710 -4.313 1.00 0.00 C ATOM 186 CG LEU A 16 -2.634 -4.398 -3.703 1.00 0.00 C ATOM 187 CD1 LEU A 16 -1.623 -5.470 -4.081 1.00 0.00 C ATOM 188 CD2 LEU A 16 -2.151 -3.026 -4.151 1.00 0.00 C ATOM 0 H LEU A 16 -4.168 -2.646 -5.648 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.162 -5.202 -6.229 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.716 -3.971 -3.950 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.329 -5.681 -3.942 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.735 -4.390 -2.618 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.656 -5.231 -3.638 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.963 -6.437 -3.711 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.525 -5.511 -5.166 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.177 -2.820 -3.707 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.066 -3.007 -5.238 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.864 -2.266 -3.829 1.00 0.00 H new ATOM 200 N PHE A 17 -6.439 -4.915 -6.306 1.00 0.00 N ATOM 201 CA PHE A 17 -7.667 -5.582 -6.723 1.00 0.00 C ATOM 202 C PHE A 17 -7.686 -5.789 -8.235 1.00 0.00 C ATOM 203 O PHE A 17 -8.609 -6.397 -8.776 1.00 0.00 O ATOM 204 CB PHE A 17 -8.887 -4.765 -6.293 1.00 0.00 C ATOM 205 CG PHE A 17 -9.300 -5.007 -4.870 1.00 0.00 C ATOM 206 CD1 PHE A 17 -8.542 -4.513 -3.821 1.00 0.00 C ATOM 207 CD2 PHE A 17 -10.447 -5.729 -4.581 1.00 0.00 C ATOM 208 CE1 PHE A 17 -8.919 -4.736 -2.510 1.00 0.00 C ATOM 209 CE2 PHE A 17 -10.830 -5.955 -3.272 1.00 0.00 C ATOM 210 CZ PHE A 17 -10.065 -5.456 -2.235 1.00 0.00 C ATOM 0 H PHE A 17 -6.561 -3.941 -6.028 1.00 0.00 H new ATOM 0 HA PHE A 17 -7.704 -6.558 -6.240 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.669 -3.705 -6.424 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -9.723 -5.002 -6.951 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -7.646 -3.947 -4.030 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -11.049 -6.120 -5.388 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.318 -4.347 -1.701 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -11.725 -6.520 -3.060 1.00 0.00 H new ATOM 0 HZ PHE A 17 -10.363 -5.629 -1.211 1.00 0.00 H new ATOM 220 N GLU A 18 -6.660 -5.279 -8.909 1.00 0.00 N ATOM 221 CA GLU A 18 -6.560 -5.408 -10.358 1.00 0.00 C ATOM 222 C GLU A 18 -5.528 -6.464 -10.741 1.00 0.00 C ATOM 223 O GLU A 18 -5.226 -6.654 -11.919 1.00 0.00 O ATOM 224 CB GLU A 18 -6.188 -4.064 -10.987 1.00 0.00 C ATOM 225 CG GLU A 18 -7.363 -3.111 -11.129 1.00 0.00 C ATOM 226 CD GLU A 18 -6.993 -1.831 -11.852 1.00 0.00 C ATOM 227 OE1 GLU A 18 -6.706 -1.896 -13.066 1.00 0.00 O ATOM 228 OE2 GLU A 18 -6.990 -0.763 -11.204 1.00 0.00 O ATOM 0 H GLU A 18 -5.887 -4.773 -8.476 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.533 -5.722 -10.737 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -5.418 -3.589 -10.379 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.754 -4.241 -11.971 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.167 -3.610 -11.670 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.749 -2.866 -10.139 1.00 0.00 H new ATOM 235 N MET A 19 -4.990 -7.149 -9.737 1.00 0.00 N ATOM 236 CA MET A 19 -3.992 -8.187 -9.968 1.00 0.00 C ATOM 237 C MET A 19 -4.420 -9.504 -9.329 1.00 0.00 C ATOM 238 O MET A 19 -4.006 -10.578 -9.763 1.00 0.00 O ATOM 239 CB MET A 19 -2.635 -7.753 -9.410 1.00 0.00 C ATOM 240 CG MET A 19 -2.736 -6.947 -8.125 1.00 0.00 C ATOM 241 SD MET A 19 -1.150 -6.266 -7.605 1.00 0.00 S ATOM 242 CE MET A 19 -1.039 -4.822 -8.660 1.00 0.00 C ATOM 0 H MET A 19 -5.228 -7.004 -8.756 1.00 0.00 H new ATOM 0 HA MET A 19 -3.903 -8.338 -11.044 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.027 -8.639 -9.227 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.115 -7.159 -10.162 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.447 -6.133 -8.266 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.131 -7.582 -7.332 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.015 -4.709 -9.015 1.00 0.00 H new ATOM 0 HE2 MET A 19 -1.707 -4.942 -9.513 1.00 0.00 H new ATOM 0 HE3 MET A 19 -1.327 -3.936 -8.095 1.00 0.00 H new ATOM 252 N GLY A 20 -5.251 -9.413 -8.295 1.00 0.00 N ATOM 253 CA GLY A 20 -5.720 -10.605 -7.613 1.00 0.00 C ATOM 254 C GLY A 20 -5.747 -10.439 -6.107 1.00 0.00 C ATOM 255 O GLY A 20 -6.419 -11.193 -5.403 1.00 0.00 O ATOM 0 H GLY A 20 -5.608 -8.535 -7.918 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -6.721 -10.852 -7.966 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.075 -11.445 -7.871 1.00 0.00 H new ATOM 259 N PHE A 21 -5.013 -9.450 -5.609 1.00 0.00 N ATOM 260 CA PHE A 21 -4.953 -9.188 -4.175 1.00 0.00 C ATOM 261 C PHE A 21 -6.066 -8.236 -3.749 1.00 0.00 C ATOM 262 O PHE A 21 -6.163 -7.114 -4.248 1.00 0.00 O ATOM 263 CB PHE A 21 -3.591 -8.600 -3.799 1.00 0.00 C ATOM 264 CG PHE A 21 -2.429 -9.411 -4.297 1.00 0.00 C ATOM 265 CD1 PHE A 21 -2.115 -10.627 -3.711 1.00 0.00 C ATOM 266 CD2 PHE A 21 -1.651 -8.957 -5.349 1.00 0.00 C ATOM 267 CE1 PHE A 21 -1.047 -11.376 -4.167 1.00 0.00 C ATOM 268 CE2 PHE A 21 -0.582 -9.702 -5.809 1.00 0.00 C ATOM 269 CZ PHE A 21 -0.278 -10.912 -5.217 1.00 0.00 C ATOM 0 H PHE A 21 -4.451 -8.816 -6.177 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.089 -10.135 -3.652 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -3.517 -7.590 -4.201 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.527 -8.517 -2.714 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -2.712 -10.993 -2.889 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.882 -8.010 -5.815 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.814 -12.323 -3.703 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.016 -9.338 -6.632 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.559 -11.494 -5.574 1.00 0.00 H new ATOM 279 N CYS A 22 -6.905 -8.692 -2.825 1.00 0.00 N ATOM 280 CA CYS A 22 -8.013 -7.883 -2.332 1.00 0.00 C ATOM 281 C CYS A 22 -7.820 -7.535 -0.860 1.00 0.00 C ATOM 282 O CYS A 22 -8.362 -6.545 -0.369 1.00 0.00 O ATOM 283 CB CYS A 22 -9.338 -8.623 -2.524 1.00 0.00 C ATOM 284 SG CYS A 22 -9.408 -10.234 -1.706 1.00 0.00 S ATOM 0 H CYS A 22 -6.838 -9.618 -2.402 1.00 0.00 H new ATOM 0 HA CYS A 22 -8.036 -6.956 -2.906 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -10.148 -8.000 -2.146 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.514 -8.761 -3.591 1.00 0.00 H new ATOM 0 HG CYS A 22 -10.567 -10.781 -1.924 1.00 0.00 H new ATOM 290 N ASP A 23 -7.045 -8.357 -0.160 1.00 0.00 N ATOM 291 CA ASP A 23 -6.781 -8.137 1.257 1.00 0.00 C ATOM 292 C ASP A 23 -6.670 -6.647 1.564 1.00 0.00 C ATOM 293 O ASP A 23 -5.601 -6.052 1.427 1.00 0.00 O ATOM 294 CB ASP A 23 -5.495 -8.853 1.675 1.00 0.00 C ATOM 295 CG ASP A 23 -5.352 -10.213 1.020 1.00 0.00 C ATOM 296 OD1 ASP A 23 -5.864 -11.202 1.586 1.00 0.00 O ATOM 297 OD2 ASP A 23 -4.727 -10.289 -0.058 1.00 0.00 O ATOM 0 H ASP A 23 -6.589 -9.181 -0.551 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.617 -8.546 1.825 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.636 -8.235 1.413 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -5.484 -8.972 2.758 1.00 0.00 H new ATOM 302 N ARG A 24 -7.782 -6.050 1.980 1.00 0.00 N ATOM 303 CA ARG A 24 -7.811 -4.629 2.305 1.00 0.00 C ATOM 304 C ARG A 24 -6.929 -4.329 3.513 1.00 0.00 C ATOM 305 O ARG A 24 -5.859 -3.737 3.380 1.00 0.00 O ATOM 306 CB ARG A 24 -9.246 -4.176 2.582 1.00 0.00 C ATOM 307 CG ARG A 24 -9.381 -2.677 2.795 1.00 0.00 C ATOM 308 CD ARG A 24 -10.829 -2.227 2.687 1.00 0.00 C ATOM 309 NE ARG A 24 -11.026 -0.881 3.218 1.00 0.00 N ATOM 310 CZ ARG A 24 -12.213 -0.292 3.308 1.00 0.00 C ATOM 311 NH1 ARG A 24 -13.304 -0.929 2.906 1.00 0.00 N ATOM 312 NH2 ARG A 24 -12.311 0.935 3.803 1.00 0.00 N ATOM 0 H ARG A 24 -8.675 -6.528 2.100 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.423 -4.078 1.448 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.880 -4.474 1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.618 -4.695 3.466 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.989 -2.411 3.777 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.778 -2.148 2.057 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.140 -2.253 1.643 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.467 -2.927 3.227 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.207 -0.365 3.538 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.233 -1.873 2.527 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.215 -0.475 2.976 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.474 1.427 4.115 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.223 1.386 3.871 1.00 0.00 H new ATOM 326 N GLN A 25 -7.387 -4.743 4.690 1.00 0.00 N ATOM 327 CA GLN A 25 -6.641 -4.517 5.922 1.00 0.00 C ATOM 328 C GLN A 25 -5.158 -4.817 5.723 1.00 0.00 C ATOM 329 O GLN A 25 -4.297 -4.016 6.090 1.00 0.00 O ATOM 330 CB GLN A 25 -7.201 -5.385 7.050 1.00 0.00 C ATOM 331 CG GLN A 25 -7.210 -6.871 6.727 1.00 0.00 C ATOM 332 CD GLN A 25 -7.870 -7.700 7.811 1.00 0.00 C ATOM 333 OE1 GLN A 25 -8.900 -8.335 7.583 1.00 0.00 O ATOM 334 NE2 GLN A 25 -7.278 -7.699 9.000 1.00 0.00 N ATOM 0 H GLN A 25 -8.271 -5.236 4.816 1.00 0.00 H new ATOM 0 HA GLN A 25 -6.748 -3.467 6.194 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.610 -5.221 7.951 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -8.218 -5.064 7.273 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -7.733 -7.031 5.784 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.185 -7.214 6.586 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -6.425 -7.158 9.145 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -7.676 -8.239 9.768 1.00 0.00 H new ATOM 343 N LEU A 26 -4.867 -5.974 5.140 1.00 0.00 N ATOM 344 CA LEU A 26 -3.488 -6.380 4.891 1.00 0.00 C ATOM 345 C LEU A 26 -2.740 -5.312 4.101 1.00 0.00 C ATOM 346 O LEU A 26 -1.851 -4.645 4.628 1.00 0.00 O ATOM 347 CB LEU A 26 -3.456 -7.709 4.133 1.00 0.00 C ATOM 348 CG LEU A 26 -2.150 -8.500 4.221 1.00 0.00 C ATOM 349 CD1 LEU A 26 -0.978 -7.649 3.756 1.00 0.00 C ATOM 350 CD2 LEU A 26 -1.921 -8.995 5.642 1.00 0.00 C ATOM 0 H LEU A 26 -5.567 -6.648 4.831 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.993 -6.506 5.854 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.264 -8.337 4.507 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.667 -7.510 3.082 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.227 -9.366 3.564 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.057 -8.228 3.826 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.137 -7.344 2.722 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.898 -6.764 4.387 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.987 -9.556 5.686 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.865 -8.143 6.319 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.747 -9.641 5.940 1.00 0.00 H new ATOM 362 N ASN A 27 -3.108 -5.155 2.833 1.00 0.00 N ATOM 363 CA ASN A 27 -2.472 -4.166 1.970 1.00 0.00 C ATOM 364 C ASN A 27 -2.204 -2.871 2.732 1.00 0.00 C ATOM 365 O ASN A 27 -1.073 -2.387 2.776 1.00 0.00 O ATOM 366 CB ASN A 27 -3.352 -3.882 0.751 1.00 0.00 C ATOM 367 CG ASN A 27 -3.568 -5.114 -0.106 1.00 0.00 C ATOM 368 OD1 ASN A 27 -2.932 -6.147 0.101 1.00 0.00 O ATOM 369 ND2 ASN A 27 -4.469 -5.009 -1.076 1.00 0.00 N ATOM 0 H ASN A 27 -3.843 -5.699 2.381 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.518 -4.572 1.634 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.317 -3.501 1.084 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.891 -3.100 0.148 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.657 -5.805 -1.686 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.973 -4.133 -1.211 1.00 0.00 H new ATOM 376 N LEU A 28 -3.252 -2.316 3.330 1.00 0.00 N ATOM 377 CA LEU A 28 -3.131 -1.077 4.091 1.00 0.00 C ATOM 378 C LEU A 28 -1.809 -1.031 4.849 1.00 0.00 C ATOM 379 O LEU A 28 -1.034 -0.085 4.709 1.00 0.00 O ATOM 380 CB LEU A 28 -4.299 -0.940 5.069 1.00 0.00 C ATOM 381 CG LEU A 28 -5.558 -0.267 4.522 1.00 0.00 C ATOM 382 CD1 LEU A 28 -6.722 -0.449 5.484 1.00 0.00 C ATOM 383 CD2 LEU A 28 -5.303 1.211 4.264 1.00 0.00 C ATOM 0 H LEU A 28 -4.195 -2.704 3.303 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.154 -0.244 3.389 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.568 -1.935 5.424 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.956 -0.375 5.936 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.818 -0.741 3.576 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.609 0.037 5.078 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.920 -1.512 5.619 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.472 -0.002 6.446 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.210 1.674 3.875 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.017 1.699 5.196 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.499 1.320 3.536 1.00 0.00 H new ATOM 395 N ARG A 29 -1.557 -2.060 5.652 1.00 0.00 N ATOM 396 CA ARG A 29 -0.328 -2.137 6.432 1.00 0.00 C ATOM 397 C ARG A 29 0.893 -1.903 5.548 1.00 0.00 C ATOM 398 O ARG A 29 1.797 -1.147 5.907 1.00 0.00 O ATOM 399 CB ARG A 29 -0.219 -3.500 7.119 1.00 0.00 C ATOM 400 CG ARG A 29 0.622 -3.479 8.384 1.00 0.00 C ATOM 401 CD ARG A 29 1.251 -4.837 8.657 1.00 0.00 C ATOM 402 NE ARG A 29 2.438 -5.064 7.837 1.00 0.00 N ATOM 403 CZ ARG A 29 3.257 -6.098 8.000 1.00 0.00 C ATOM 404 NH1 ARG A 29 3.018 -6.994 8.947 1.00 0.00 N ATOM 405 NH2 ARG A 29 4.317 -6.237 7.214 1.00 0.00 N ATOM 0 H ARG A 29 -2.188 -2.852 5.779 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.361 -1.356 7.192 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.220 -3.855 7.364 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.211 -4.217 6.419 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.405 -2.726 8.289 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.001 -3.188 9.231 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.520 -4.907 9.711 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.520 -5.621 8.462 1.00 0.00 H new ATOM 0 HE ARG A 29 2.650 -4.392 7.099 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.204 -6.891 9.553 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.648 -7.787 9.070 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.504 -5.550 6.484 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.945 -7.031 7.340 1.00 0.00 H new ATOM 419 N LEU A 30 0.913 -2.555 4.390 1.00 0.00 N ATOM 420 CA LEU A 30 2.023 -2.418 3.454 1.00 0.00 C ATOM 421 C LEU A 30 2.087 -1.002 2.889 1.00 0.00 C ATOM 422 O LEU A 30 3.163 -0.412 2.783 1.00 0.00 O ATOM 423 CB LEU A 30 1.883 -3.428 2.315 1.00 0.00 C ATOM 424 CG LEU A 30 2.281 -4.868 2.642 1.00 0.00 C ATOM 425 CD1 LEU A 30 3.783 -4.971 2.857 1.00 0.00 C ATOM 426 CD2 LEU A 30 1.530 -5.364 3.869 1.00 0.00 C ATOM 0 H LEU A 30 0.173 -3.184 4.077 1.00 0.00 H new ATOM 0 HA LEU A 30 2.949 -2.616 3.995 1.00 0.00 H new ATOM 0 HB2 LEU A 30 0.846 -3.426 1.980 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.490 -3.086 1.476 1.00 0.00 H new ATOM 0 HG LEU A 30 2.011 -5.500 1.796 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.047 -6.003 3.089 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.303 -4.658 1.951 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.077 -4.326 3.685 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.826 -6.390 4.087 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.768 -4.729 4.722 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.457 -5.328 3.678 1.00 0.00 H new ATOM 438 N LEU A 31 0.928 -0.462 2.528 1.00 0.00 N ATOM 439 CA LEU A 31 0.852 0.885 1.975 1.00 0.00 C ATOM 440 C LEU A 31 1.350 1.917 2.982 1.00 0.00 C ATOM 441 O LEU A 31 2.369 2.572 2.764 1.00 0.00 O ATOM 442 CB LEU A 31 -0.586 1.209 1.565 1.00 0.00 C ATOM 443 CG LEU A 31 -1.275 0.183 0.665 1.00 0.00 C ATOM 444 CD1 LEU A 31 -2.694 0.623 0.342 1.00 0.00 C ATOM 445 CD2 LEU A 31 -0.476 -0.026 -0.613 1.00 0.00 C ATOM 0 H LEU A 31 0.029 -0.936 2.608 1.00 0.00 H new ATOM 0 HA LEU A 31 1.493 0.926 1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.182 1.328 2.470 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.589 2.171 1.053 1.00 0.00 H new ATOM 0 HG LEU A 31 -1.324 -0.766 1.199 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.168 -0.120 -0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.264 0.721 1.266 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.669 1.584 -0.173 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.981 -0.759 -1.242 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.396 0.919 -1.150 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.522 -0.387 -0.363 1.00 0.00 H new ATOM 457 N LYS A 32 0.625 2.054 4.088 1.00 0.00 N ATOM 458 CA LYS A 32 0.994 3.002 5.132 1.00 0.00 C ATOM 459 C LYS A 32 2.414 2.743 5.625 1.00 0.00 C ATOM 460 O LYS A 32 3.010 3.582 6.301 1.00 0.00 O ATOM 461 CB LYS A 32 0.011 2.912 6.302 1.00 0.00 C ATOM 462 CG LYS A 32 -1.431 3.178 5.907 1.00 0.00 C ATOM 463 CD LYS A 32 -2.403 2.563 6.900 1.00 0.00 C ATOM 464 CE LYS A 32 -3.827 3.040 6.654 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.997 4.479 6.997 1.00 0.00 N ATOM 0 H LYS A 32 -0.222 1.520 4.284 1.00 0.00 H new ATOM 0 HA LYS A 32 0.953 4.005 4.708 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.080 1.920 6.748 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.306 3.627 7.070 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.601 4.253 5.848 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.618 2.771 4.913 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.364 1.476 6.824 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.101 2.823 7.915 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -4.087 2.883 5.607 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.518 2.441 7.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -5.011 4.703 7.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.540 4.674 7.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.559 5.066 6.258 1.00 0.00 H new ATOM 479 N LYS A 33 2.951 1.578 5.282 1.00 0.00 N ATOM 480 CA LYS A 33 4.302 1.208 5.687 1.00 0.00 C ATOM 481 C LYS A 33 5.297 1.461 4.559 1.00 0.00 C ATOM 482 O LYS A 33 6.478 1.707 4.803 1.00 0.00 O ATOM 483 CB LYS A 33 4.348 -0.264 6.102 1.00 0.00 C ATOM 484 CG LYS A 33 5.736 -0.745 6.486 1.00 0.00 C ATOM 485 CD LYS A 33 6.489 -1.295 5.286 1.00 0.00 C ATOM 486 CE LYS A 33 7.746 -2.039 5.709 1.00 0.00 C ATOM 487 NZ LYS A 33 7.436 -3.180 6.616 1.00 0.00 N ATOM 0 H LYS A 33 2.471 0.872 4.724 1.00 0.00 H new ATOM 0 HA LYS A 33 4.581 1.828 6.539 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.674 -0.416 6.945 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.975 -0.876 5.281 1.00 0.00 H new ATOM 0 HG2 LYS A 33 6.299 0.079 6.923 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.655 -1.517 7.251 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.839 -1.966 4.724 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.757 -0.477 4.617 1.00 0.00 H new ATOM 0 HE2 LYS A 33 8.264 -2.409 4.824 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.425 -1.350 6.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 8.215 -3.868 6.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.320 -2.829 7.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.556 -3.640 6.306 1.00 0.00 H new ATOM 501 N HIS A 34 4.811 1.400 3.323 1.00 0.00 N ATOM 502 CA HIS A 34 5.657 1.625 2.157 1.00 0.00 C ATOM 503 C HIS A 34 5.216 2.872 1.397 1.00 0.00 C ATOM 504 O HIS A 34 5.243 2.903 0.167 1.00 0.00 O ATOM 505 CB HIS A 34 5.619 0.409 1.230 1.00 0.00 C ATOM 506 CG HIS A 34 6.439 -0.744 1.721 1.00 0.00 C ATOM 507 ND1 HIS A 34 7.817 -0.731 1.745 1.00 0.00 N ATOM 508 CD2 HIS A 34 6.067 -1.950 2.210 1.00 0.00 C ATOM 509 CE1 HIS A 34 8.258 -1.880 2.226 1.00 0.00 C ATOM 510 NE2 HIS A 34 7.216 -2.638 2.517 1.00 0.00 N ATOM 0 H HIS A 34 3.836 1.197 3.104 1.00 0.00 H new ATOM 0 HA HIS A 34 6.679 1.776 2.505 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.585 0.085 1.112 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.975 0.704 0.243 1.00 0.00 H new ATOM 0 HD1 HIS A 34 8.405 0.045 1.439 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.055 -2.305 2.336 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.294 -2.153 2.359 1.00 0.00 H new ATOM 519 N ASN A 35 4.810 3.898 2.138 1.00 0.00 N ATOM 520 CA ASN A 35 4.361 5.147 1.534 1.00 0.00 C ATOM 521 C ASN A 35 3.537 4.879 0.278 1.00 0.00 C ATOM 522 O ASN A 35 3.614 5.625 -0.698 1.00 0.00 O ATOM 523 CB ASN A 35 5.562 6.031 1.190 1.00 0.00 C ATOM 524 CG ASN A 35 6.110 6.759 2.403 1.00 0.00 C ATOM 525 OD1 ASN A 35 6.488 6.136 3.395 1.00 0.00 O ATOM 526 ND2 ASN A 35 6.155 8.083 2.327 1.00 0.00 N ATOM 0 H ASN A 35 4.783 3.889 3.158 1.00 0.00 H new ATOM 0 HA ASN A 35 3.731 5.665 2.257 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.349 5.416 0.752 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.269 6.760 0.434 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.514 8.627 3.112 1.00 0.00 H new ATOM 0 HD22 ASN A 35 5.831 8.557 1.484 1.00 0.00 H new ATOM 533 N TYR A 36 2.749 3.810 0.312 1.00 0.00 N ATOM 534 CA TYR A 36 1.911 3.442 -0.823 1.00 0.00 C ATOM 535 C TYR A 36 2.764 3.030 -2.019 1.00 0.00 C ATOM 536 O TYR A 36 2.627 3.577 -3.111 1.00 0.00 O ATOM 537 CB TYR A 36 1.000 4.608 -1.211 1.00 0.00 C ATOM 538 CG TYR A 36 0.168 5.134 -0.063 1.00 0.00 C ATOM 539 CD1 TYR A 36 0.700 6.037 0.850 1.00 0.00 C ATOM 540 CD2 TYR A 36 -1.149 4.728 0.110 1.00 0.00 C ATOM 541 CE1 TYR A 36 -0.056 6.520 1.901 1.00 0.00 C ATOM 542 CE2 TYR A 36 -1.913 5.207 1.157 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.362 6.102 2.050 1.00 0.00 C ATOM 544 OH TYR A 36 -2.119 6.581 3.094 1.00 0.00 O ATOM 0 H TYR A 36 2.673 3.183 1.113 1.00 0.00 H new ATOM 0 HA TYR A 36 1.296 2.592 -0.527 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.611 5.419 -1.608 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.336 4.288 -2.013 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.722 6.367 0.736 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.583 4.026 -0.586 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.373 7.221 2.602 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.936 4.882 1.275 1.00 0.00 H new ATOM 0 HH TYR A 36 -3.016 6.189 3.055 1.00 0.00 H new ATOM 554 N ASN A 37 3.645 2.059 -1.801 1.00 0.00 N ATOM 555 CA ASN A 37 4.522 1.571 -2.860 1.00 0.00 C ATOM 556 C ASN A 37 4.067 0.201 -3.355 1.00 0.00 C ATOM 557 O ASN A 37 4.274 -0.811 -2.686 1.00 0.00 O ATOM 558 CB ASN A 37 5.965 1.491 -2.359 1.00 0.00 C ATOM 559 CG ASN A 37 6.969 1.432 -3.495 1.00 0.00 C ATOM 560 OD1 ASN A 37 6.807 0.662 -4.441 1.00 0.00 O ATOM 561 ND2 ASN A 37 8.013 2.248 -3.405 1.00 0.00 N ATOM 0 H ASN A 37 3.771 1.595 -0.902 1.00 0.00 H new ATOM 0 HA ASN A 37 4.472 2.273 -3.692 1.00 0.00 H new ATOM 0 HB2 ASN A 37 6.178 2.358 -1.734 1.00 0.00 H new ATOM 0 HB3 ASN A 37 6.080 0.608 -1.730 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.721 2.253 -4.139 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.106 2.870 -2.602 1.00 0.00 H new ATOM 568 N ILE A 38 3.448 0.179 -4.530 1.00 0.00 N ATOM 569 CA ILE A 38 2.965 -1.066 -5.115 1.00 0.00 C ATOM 570 C ILE A 38 4.063 -2.124 -5.137 1.00 0.00 C ATOM 571 O ILE A 38 3.869 -3.245 -4.664 1.00 0.00 O ATOM 572 CB ILE A 38 2.447 -0.850 -6.550 1.00 0.00 C ATOM 573 CG1 ILE A 38 1.916 -2.164 -7.126 1.00 0.00 C ATOM 574 CG2 ILE A 38 3.551 -0.286 -7.432 1.00 0.00 C ATOM 575 CD1 ILE A 38 0.618 -2.620 -6.497 1.00 0.00 C ATOM 0 H ILE A 38 3.269 1.009 -5.096 1.00 0.00 H new ATOM 0 HA ILE A 38 2.142 -1.411 -4.489 1.00 0.00 H new ATOM 0 HB ILE A 38 1.629 -0.130 -6.521 1.00 0.00 H new ATOM 0 HG12 ILE A 38 1.768 -2.047 -8.200 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.668 -2.941 -6.990 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.170 -0.139 -8.443 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.887 0.669 -7.028 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.388 -0.984 -7.458 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.302 -3.557 -6.954 1.00 0.00 H new ATOM 0 HD12 ILE A 38 0.765 -2.770 -5.427 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.149 -1.862 -6.655 1.00 0.00 H new ATOM 587 N LEU A 39 5.216 -1.761 -5.686 1.00 0.00 N ATOM 588 CA LEU A 39 6.347 -2.679 -5.768 1.00 0.00 C ATOM 589 C LEU A 39 6.605 -3.347 -4.421 1.00 0.00 C ATOM 590 O LEU A 39 6.561 -4.572 -4.307 1.00 0.00 O ATOM 591 CB LEU A 39 7.601 -1.935 -6.229 1.00 0.00 C ATOM 592 CG LEU A 39 7.596 -1.444 -7.677 1.00 0.00 C ATOM 593 CD1 LEU A 39 7.017 -0.040 -7.763 1.00 0.00 C ATOM 594 CD2 LEU A 39 9.002 -1.480 -8.258 1.00 0.00 C ATOM 0 H LEU A 39 5.393 -0.838 -6.081 1.00 0.00 H new ATOM 0 HA LEU A 39 6.103 -3.453 -6.496 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.750 -1.075 -5.576 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.460 -2.592 -6.092 1.00 0.00 H new ATOM 0 HG LEU A 39 6.965 -2.111 -8.264 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.022 0.293 -8.801 1.00 0.00 H new ATOM 0 HD12 LEU A 39 5.994 -0.045 -7.388 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.620 0.640 -7.162 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.979 -1.127 -9.289 1.00 0.00 H new ATOM 0 HD22 LEU A 39 9.656 -0.837 -7.669 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.380 -2.502 -8.233 1.00 0.00 H new ATOM 606 N GLN A 40 6.872 -2.534 -3.405 1.00 0.00 N ATOM 607 CA GLN A 40 7.135 -3.047 -2.065 1.00 0.00 C ATOM 608 C GLN A 40 5.963 -3.882 -1.562 1.00 0.00 C ATOM 609 O GLN A 40 6.118 -5.061 -1.245 1.00 0.00 O ATOM 610 CB GLN A 40 7.407 -1.892 -1.099 1.00 0.00 C ATOM 611 CG GLN A 40 8.575 -1.013 -1.514 1.00 0.00 C ATOM 612 CD GLN A 40 9.841 -1.807 -1.770 1.00 0.00 C ATOM 613 OE1 GLN A 40 10.115 -2.214 -2.899 1.00 0.00 O ATOM 614 NE2 GLN A 40 10.622 -2.031 -0.719 1.00 0.00 N ATOM 0 H GLN A 40 6.912 -1.518 -3.483 1.00 0.00 H new ATOM 0 HA GLN A 40 8.017 -3.686 -2.114 1.00 0.00 H new ATOM 0 HB2 GLN A 40 6.511 -1.277 -1.020 1.00 0.00 H new ATOM 0 HB3 GLN A 40 7.603 -2.298 -0.107 1.00 0.00 H new ATOM 0 HG2 GLN A 40 8.308 -0.462 -2.416 1.00 0.00 H new ATOM 0 HG3 GLN A 40 8.765 -0.275 -0.734 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.356 -1.675 0.199 1.00 0.00 H new ATOM 0 HE22 GLN A 40 11.488 -2.559 -0.830 1.00 0.00 H new ATOM 623 N VAL A 41 4.789 -3.262 -1.491 1.00 0.00 N ATOM 624 CA VAL A 41 3.589 -3.949 -1.027 1.00 0.00 C ATOM 625 C VAL A 41 3.485 -5.344 -1.632 1.00 0.00 C ATOM 626 O VAL A 41 3.455 -6.343 -0.914 1.00 0.00 O ATOM 627 CB VAL A 41 2.317 -3.153 -1.376 1.00 0.00 C ATOM 628 CG1 VAL A 41 1.078 -3.883 -0.879 1.00 0.00 C ATOM 629 CG2 VAL A 41 2.389 -1.750 -0.793 1.00 0.00 C ATOM 0 H VAL A 41 4.643 -2.286 -1.749 1.00 0.00 H new ATOM 0 HA VAL A 41 3.671 -4.032 0.057 1.00 0.00 H new ATOM 0 HB VAL A 41 2.249 -3.067 -2.460 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.189 -3.306 -1.134 1.00 0.00 H new ATOM 0 HG12 VAL A 41 1.021 -4.865 -1.349 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.135 -4.002 0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.482 -1.202 -1.050 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.482 -1.811 0.291 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.255 -1.230 -1.202 1.00 0.00 H new ATOM 639 N VAL A 42 3.431 -5.405 -2.959 1.00 0.00 N ATOM 640 CA VAL A 42 3.333 -6.678 -3.663 1.00 0.00 C ATOM 641 C VAL A 42 4.490 -7.600 -3.295 1.00 0.00 C ATOM 642 O VAL A 42 4.283 -8.742 -2.883 1.00 0.00 O ATOM 643 CB VAL A 42 3.317 -6.476 -5.189 1.00 0.00 C ATOM 644 CG1 VAL A 42 3.296 -7.818 -5.906 1.00 0.00 C ATOM 645 CG2 VAL A 42 2.126 -5.624 -5.601 1.00 0.00 C ATOM 0 H VAL A 42 3.453 -4.587 -3.568 1.00 0.00 H new ATOM 0 HA VAL A 42 2.394 -7.138 -3.356 1.00 0.00 H new ATOM 0 HB VAL A 42 4.228 -5.951 -5.478 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.285 -7.655 -6.984 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.184 -8.389 -5.635 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.404 -8.373 -5.614 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.130 -5.491 -6.683 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.203 -6.119 -5.300 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.190 -4.650 -5.116 1.00 0.00 H new ATOM 655 N THR A 43 5.711 -7.097 -3.447 1.00 0.00 N ATOM 656 CA THR A 43 6.903 -7.875 -3.132 1.00 0.00 C ATOM 657 C THR A 43 6.757 -8.586 -1.791 1.00 0.00 C ATOM 658 O THR A 43 7.062 -9.772 -1.671 1.00 0.00 O ATOM 659 CB THR A 43 8.160 -6.987 -3.095 1.00 0.00 C ATOM 660 OG1 THR A 43 8.348 -6.349 -4.363 1.00 0.00 O ATOM 661 CG2 THR A 43 9.393 -7.808 -2.747 1.00 0.00 C ATOM 0 H THR A 43 5.901 -6.154 -3.786 1.00 0.00 H new ATOM 0 HA THR A 43 7.014 -8.616 -3.923 1.00 0.00 H new ATOM 0 HB THR A 43 8.019 -6.229 -2.325 1.00 0.00 H new ATOM 0 HG1 THR A 43 7.999 -5.434 -4.324 1.00 0.00 H new ATOM 0 HG21 THR A 43 10.268 -7.159 -2.727 1.00 0.00 H new ATOM 0 HG22 THR A 43 9.260 -8.268 -1.768 1.00 0.00 H new ATOM 0 HG23 THR A 43 9.535 -8.586 -3.497 1.00 0.00 H new ATOM 669 N GLU A 44 6.288 -7.853 -0.786 1.00 0.00 N ATOM 670 CA GLU A 44 6.102 -8.416 0.546 1.00 0.00 C ATOM 671 C GLU A 44 4.964 -9.433 0.554 1.00 0.00 C ATOM 672 O GLU A 44 5.144 -10.579 0.968 1.00 0.00 O ATOM 673 CB GLU A 44 5.813 -7.304 1.557 1.00 0.00 C ATOM 674 CG GLU A 44 7.065 -6.647 2.114 1.00 0.00 C ATOM 675 CD GLU A 44 8.199 -6.608 1.109 1.00 0.00 C ATOM 676 OE1 GLU A 44 8.225 -5.675 0.279 1.00 0.00 O ATOM 677 OE2 GLU A 44 9.062 -7.510 1.152 1.00 0.00 O ATOM 0 H GLU A 44 6.030 -6.870 -0.869 1.00 0.00 H new ATOM 0 HA GLU A 44 7.023 -8.926 0.829 1.00 0.00 H new ATOM 0 HB2 GLU A 44 5.195 -6.543 1.081 1.00 0.00 H new ATOM 0 HB3 GLU A 44 5.232 -7.716 2.382 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.828 -5.631 2.429 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.390 -7.188 3.003 1.00 0.00 H new ATOM 684 N LEU A 45 3.794 -9.006 0.093 1.00 0.00 N ATOM 685 CA LEU A 45 2.626 -9.878 0.047 1.00 0.00 C ATOM 686 C LEU A 45 3.023 -11.301 -0.335 1.00 0.00 C ATOM 687 O LEU A 45 2.712 -12.256 0.378 1.00 0.00 O ATOM 688 CB LEU A 45 1.601 -9.338 -0.952 1.00 0.00 C ATOM 689 CG LEU A 45 0.718 -8.193 -0.455 1.00 0.00 C ATOM 690 CD1 LEU A 45 0.288 -7.308 -1.614 1.00 0.00 C ATOM 691 CD2 LEU A 45 -0.497 -8.738 0.282 1.00 0.00 C ATOM 0 H LEU A 45 3.629 -8.061 -0.254 1.00 0.00 H new ATOM 0 HA LEU A 45 2.180 -9.899 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.133 -9.000 -1.841 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.956 -10.161 -1.260 1.00 0.00 H new ATOM 0 HG LEU A 45 1.299 -7.588 0.241 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.340 -6.499 -1.241 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.170 -6.889 -2.099 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.275 -7.901 -2.335 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.114 -7.909 0.629 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -1.079 -9.367 -0.391 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.169 -9.329 1.137 1.00 0.00 H new ATOM 703 N LEU A 46 3.715 -11.434 -1.461 1.00 0.00 N ATOM 704 CA LEU A 46 4.158 -12.740 -1.936 1.00 0.00 C ATOM 705 C LEU A 46 4.992 -13.452 -0.876 1.00 0.00 C ATOM 706 O LEU A 46 4.909 -14.670 -0.722 1.00 0.00 O ATOM 707 CB LEU A 46 4.970 -12.588 -3.223 1.00 0.00 C ATOM 708 CG LEU A 46 4.276 -11.856 -4.372 1.00 0.00 C ATOM 709 CD1 LEU A 46 5.303 -11.266 -5.327 1.00 0.00 C ATOM 710 CD2 LEU A 46 3.335 -12.795 -5.112 1.00 0.00 C ATOM 0 H LEU A 46 3.981 -10.654 -2.062 1.00 0.00 H new ATOM 0 HA LEU A 46 3.274 -13.343 -2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.893 -12.059 -2.986 1.00 0.00 H new ATOM 0 HB3 LEU A 46 5.253 -13.582 -3.570 1.00 0.00 H new ATOM 0 HG LEU A 46 3.687 -11.039 -3.954 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.791 -10.749 -6.138 1.00 0.00 H new ATOM 0 HD12 LEU A 46 5.936 -10.560 -4.790 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.919 -12.066 -5.738 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.850 -12.257 -5.926 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.902 -13.633 -5.518 1.00 0.00 H new ATOM 0 HD23 LEU A 46 2.578 -13.169 -4.423 1.00 0.00 H new ATOM 722 N GLN A 47 5.794 -12.682 -0.147 1.00 0.00 N ATOM 723 CA GLN A 47 6.642 -13.239 0.900 1.00 0.00 C ATOM 724 C GLN A 47 5.808 -13.686 2.096 1.00 0.00 C ATOM 725 O GLN A 47 5.939 -14.815 2.571 1.00 0.00 O ATOM 726 CB GLN A 47 7.682 -12.209 1.345 1.00 0.00 C ATOM 727 CG GLN A 47 8.589 -11.735 0.220 1.00 0.00 C ATOM 728 CD GLN A 47 9.614 -12.777 -0.181 1.00 0.00 C ATOM 729 OE1 GLN A 47 9.608 -13.899 0.326 1.00 0.00 O ATOM 730 NE2 GLN A 47 10.503 -12.411 -1.097 1.00 0.00 N ATOM 0 H GLN A 47 5.874 -11.672 -0.262 1.00 0.00 H new ATOM 0 HA GLN A 47 7.155 -14.110 0.492 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.169 -11.348 1.774 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.294 -12.642 2.136 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.981 -11.476 -0.647 1.00 0.00 H new ATOM 0 HG3 GLN A 47 9.103 -10.826 0.532 1.00 0.00 H new ATOM 0 HE21 GLN A 47 10.472 -11.471 -1.491 1.00 0.00 H new ATOM 0 HE22 GLN A 47 11.217 -13.070 -1.407 1.00 0.00 H new