USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 329 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 27 CYS SG : rot 33:sc= 1.12 USER MOD Set 1.2: A 30 CYS SG : rot 61:sc= 0.659 USER MOD Set 1.3: A 51 CYS SG : rot -124:sc= -1.92! USER MOD Set 1.4: A 54 CYS SG : rot 140:sc= -0.684 USER MOD Set 2.1: A 10 CYS SG : rot 171:sc= 0.53 USER MOD Set 2.2: A 13 CYS SG : rot -56:sc= -1.03 USER MOD Set 2.3: A 21 SER OG : rot 56:sc= 0.331 USER MOD Set 2.4: A 22 ASN : amide:sc= -0.136 X(o=-4.9,f=-4.8) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -1.56 K(o=-4.9,f=-5.7) USER MOD Set 2.6: A 38 CYS SG : rot 135:sc= -3.06 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.0979 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= 0.405 K(o=0.4,f=-3.8!) USER MOD Single : A 29 MET CE :methyl -154:sc= -0.086 (180deg=-1.13) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 GLN : amide:sc= -2.6! C(o=-2.6!,f=-4.7!) USER MOD Single : A 39 TYR OH : rot 30:sc= -0.319 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N ALA A 8 -5.473 8.765 0.370 1.00 1.36 N ATOM 107 CA ALA A 8 -6.251 8.011 1.348 1.00 1.52 C ATOM 108 C ALA A 8 -7.392 7.234 0.683 1.00 1.56 C ATOM 109 O ALA A 8 -8.448 7.022 1.282 1.00 1.92 O ATOM 110 CB ALA A 8 -6.791 8.951 2.419 1.00 1.86 C ATOM 0 HA ALA A 8 -5.591 7.281 1.816 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -7.370 8.381 3.145 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -5.960 9.443 2.924 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -7.430 9.703 1.955 1.00 1.86 H new ATOM 116 N VAL A 9 -7.167 6.803 -0.561 1.00 1.42 N ATOM 117 CA VAL A 9 -8.160 6.047 -1.310 1.00 1.48 C ATOM 118 C VAL A 9 -7.483 4.976 -2.162 1.00 1.38 C ATOM 119 O VAL A 9 -6.512 5.257 -2.868 1.00 1.50 O ATOM 120 CB VAL A 9 -9.007 6.961 -2.224 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.885 7.890 -1.393 1.00 1.87 C ATOM 122 CG2 VAL A 9 -8.115 7.764 -3.163 1.00 1.71 C ATOM 0 H VAL A 9 -6.298 6.969 -1.069 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.822 5.578 -0.582 1.00 1.48 H new ATOM 0 HB VAL A 9 -9.655 6.327 -2.829 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -10.473 8.525 -2.056 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -10.555 7.297 -0.770 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -9.256 8.513 -0.758 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -8.733 8.400 -3.797 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -7.436 8.385 -2.578 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -7.537 7.083 -3.787 1.00 1.71 H new ATOM 132 N CYS A 10 -7.992 3.746 -2.086 1.00 1.22 N ATOM 133 CA CYS A 10 -7.433 2.631 -2.845 1.00 1.15 C ATOM 134 C CYS A 10 -7.472 2.914 -4.350 1.00 1.28 C ATOM 135 O CYS A 10 -8.282 3.714 -4.814 1.00 1.45 O ATOM 136 CB CYS A 10 -8.196 1.344 -2.517 1.00 1.07 C ATOM 137 SG CYS A 10 -7.802 -0.069 -3.595 1.00 1.15 S ATOM 0 H CYS A 10 -8.792 3.498 -1.504 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.389 2.506 -2.559 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -7.985 1.066 -1.484 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.265 1.545 -2.581 1.00 1.07 H new ATOM 0 HG CYS A 10 -8.342 -1.148 -3.111 1.00 1.15 H new ATOM 142 N SER A 11 -6.574 2.270 -5.096 1.00 1.24 N ATOM 143 CA SER A 11 -6.490 2.466 -6.545 1.00 1.40 C ATOM 144 C SER A 11 -7.115 1.307 -7.333 1.00 1.40 C ATOM 145 O SER A 11 -7.594 1.509 -8.450 1.00 1.56 O ATOM 146 CB SER A 11 -5.029 2.643 -6.971 1.00 1.47 C ATOM 147 OG SER A 11 -4.299 3.391 -6.015 1.00 1.98 O ATOM 0 H SER A 11 -5.894 1.608 -4.722 1.00 1.24 H new ATOM 0 HA SER A 11 -7.059 3.367 -6.775 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.565 1.665 -7.101 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.988 3.146 -7.937 1.00 1.47 H new ATOM 0 HG SER A 11 -3.370 3.486 -6.314 1.00 1.98 H new ATOM 153 N ILE A 12 -7.109 0.095 -6.762 1.00 1.28 N ATOM 154 CA ILE A 12 -7.672 -1.070 -7.443 1.00 1.31 C ATOM 155 C ILE A 12 -9.194 -0.987 -7.516 1.00 1.40 C ATOM 156 O ILE A 12 -9.797 -1.369 -8.520 1.00 1.61 O ATOM 157 CB ILE A 12 -7.275 -2.389 -6.735 1.00 1.20 C ATOM 158 CG1 ILE A 12 -5.834 -2.771 -7.090 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.237 -3.514 -7.107 1.00 1.31 C ATOM 160 CD1 ILE A 12 -4.818 -2.349 -6.050 1.00 1.25 C ATOM 0 H ILE A 12 -6.723 -0.100 -5.838 1.00 1.28 H new ATOM 0 HA ILE A 12 -7.261 -1.069 -8.453 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.337 -2.233 -5.658 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -5.776 -3.851 -7.224 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -5.572 -2.317 -8.046 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -7.939 -4.431 -6.598 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.248 -3.243 -6.804 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -8.212 -3.673 -8.185 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -3.822 -2.653 -6.370 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -4.846 -1.266 -5.932 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.054 -2.824 -5.098 1.00 1.25 H new ATOM 172 N CYS A 13 -9.803 -0.509 -6.436 1.00 1.32 N ATOM 173 CA CYS A 13 -11.253 -0.402 -6.358 1.00 1.45 C ATOM 174 C CYS A 13 -11.728 1.044 -6.147 1.00 1.60 C ATOM 175 O CYS A 13 -12.926 1.318 -6.225 1.00 1.99 O ATOM 176 CB CYS A 13 -11.758 -1.303 -5.232 1.00 1.73 C ATOM 177 SG CYS A 13 -11.509 -0.626 -3.559 1.00 1.95 S ATOM 0 H CYS A 13 -9.312 -0.189 -5.601 1.00 1.32 H new ATOM 0 HA CYS A 13 -11.667 -0.725 -7.313 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -12.822 -1.489 -5.381 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.253 -2.267 -5.300 1.00 1.73 H new ATOM 0 HG CYS A 13 -10.248 -0.365 -3.380 1.00 1.95 H new ATOM 182 N MET A 14 -10.793 1.968 -5.888 1.00 1.69 N ATOM 183 CA MET A 14 -11.134 3.380 -5.676 1.00 2.17 C ATOM 184 C MET A 14 -12.060 3.558 -4.469 1.00 2.06 C ATOM 185 O MET A 14 -13.183 4.048 -4.599 1.00 2.62 O ATOM 186 CB MET A 14 -11.784 3.968 -6.936 1.00 2.86 C ATOM 187 CG MET A 14 -10.904 3.897 -8.171 1.00 3.62 C ATOM 188 SD MET A 14 -11.827 3.439 -9.650 1.00 4.59 S ATOM 189 CE MET A 14 -10.553 2.633 -10.615 1.00 5.20 C ATOM 0 H MET A 14 -9.796 1.763 -5.820 1.00 1.69 H new ATOM 0 HA MET A 14 -10.209 3.918 -5.470 1.00 2.17 H new ATOM 0 HB2 MET A 14 -12.715 3.437 -7.134 1.00 2.86 H new ATOM 0 HB3 MET A 14 -12.045 5.009 -6.747 1.00 2.86 H new ATOM 0 HG2 MET A 14 -10.427 4.864 -8.329 1.00 3.62 H new ATOM 0 HG3 MET A 14 -10.107 3.172 -8.005 1.00 3.62 H new ATOM 0 HE1 MET A 14 -10.973 2.294 -11.562 1.00 5.20 H new ATOM 0 HE2 MET A 14 -9.743 3.337 -10.809 1.00 5.20 H new ATOM 0 HE3 MET A 14 -10.165 1.777 -10.063 1.00 5.20 H new ATOM 199 N ASP A 15 -11.572 3.159 -3.294 1.00 1.75 N ATOM 200 CA ASP A 15 -12.341 3.274 -2.057 1.00 1.84 C ATOM 201 C ASP A 15 -11.415 3.302 -0.842 1.00 1.75 C ATOM 202 O ASP A 15 -10.684 2.343 -0.584 1.00 2.34 O ATOM 203 CB ASP A 15 -13.337 2.112 -1.933 1.00 2.15 C ATOM 204 CG ASP A 15 -14.724 2.482 -2.423 1.00 2.58 C ATOM 205 OD1 ASP A 15 -15.375 3.333 -1.779 1.00 2.91 O ATOM 206 OD2 ASP A 15 -15.162 1.919 -3.448 1.00 3.12 O ATOM 0 H ASP A 15 -10.644 2.752 -3.174 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.896 4.212 -2.091 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -12.969 1.259 -2.504 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -13.395 1.797 -0.891 1.00 2.15 H new ATOM 211 N GLY A 16 -11.452 4.409 -0.098 1.00 1.75 N ATOM 212 CA GLY A 16 -10.616 4.545 1.085 1.00 1.76 C ATOM 213 C GLY A 16 -11.304 4.015 2.330 1.00 1.79 C ATOM 214 O GLY A 16 -11.424 4.727 3.329 1.00 2.31 O ATOM 0 H GLY A 16 -12.047 5.214 -0.295 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.680 4.008 0.931 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.361 5.595 1.230 1.00 1.76 H new ATOM 218 N GLU A 17 -11.758 2.763 2.266 1.00 1.63 N ATOM 219 CA GLU A 17 -12.446 2.132 3.386 1.00 1.86 C ATOM 220 C GLU A 17 -11.670 0.915 3.888 1.00 2.02 C ATOM 221 O GLU A 17 -11.715 -0.157 3.281 1.00 2.77 O ATOM 222 CB GLU A 17 -13.866 1.724 2.972 1.00 2.00 C ATOM 223 CG GLU A 17 -14.734 1.253 4.134 1.00 2.22 C ATOM 224 CD GLU A 17 -14.991 2.337 5.168 1.00 2.84 C ATOM 225 OE1 GLU A 17 -15.153 3.513 4.778 1.00 3.24 O ATOM 226 OE2 GLU A 17 -15.037 2.006 6.372 1.00 3.35 O ATOM 0 H GLU A 17 -11.660 2.166 1.445 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.508 2.854 4.200 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -14.351 2.572 2.488 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -13.804 0.927 2.231 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -15.688 0.897 3.745 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -14.251 0.405 4.619 1.00 2.22 H new ATOM 233 N SER A 18 -10.960 1.088 5.004 1.00 1.91 N ATOM 234 CA SER A 18 -10.172 0.006 5.595 1.00 2.27 C ATOM 235 C SER A 18 -11.079 -1.005 6.299 1.00 2.49 C ATOM 236 O SER A 18 -11.655 -0.712 7.349 1.00 3.16 O ATOM 237 CB SER A 18 -9.139 0.562 6.588 1.00 2.71 C ATOM 238 OG SER A 18 -9.535 1.824 7.098 1.00 3.39 O ATOM 0 H SER A 18 -10.915 1.968 5.517 1.00 1.91 H new ATOM 0 HA SER A 18 -9.644 -0.500 4.787 1.00 2.27 H new ATOM 0 HB2 SER A 18 -9.010 -0.140 7.412 1.00 2.71 H new ATOM 0 HB3 SER A 18 -8.172 0.655 6.094 1.00 2.71 H new ATOM 0 HG SER A 18 -8.858 2.149 7.728 1.00 3.39 H new ATOM 244 N GLN A 19 -11.204 -2.196 5.708 1.00 2.13 N ATOM 245 CA GLN A 19 -12.044 -3.255 6.270 1.00 2.49 C ATOM 246 C GLN A 19 -11.230 -4.520 6.550 1.00 2.28 C ATOM 247 O GLN A 19 -10.207 -4.759 5.914 1.00 2.07 O ATOM 248 CB GLN A 19 -13.196 -3.570 5.314 1.00 2.82 C ATOM 249 CG GLN A 19 -14.498 -3.916 6.019 1.00 3.40 C ATOM 250 CD GLN A 19 -15.705 -3.767 5.111 1.00 4.01 C ATOM 251 OE1 GLN A 19 -15.780 -4.395 4.055 1.00 4.50 O ATOM 252 NE2 GLN A 19 -16.657 -2.934 5.516 1.00 4.46 N ATOM 0 H GLN A 19 -10.733 -2.451 4.840 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.449 -2.900 7.218 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.362 -2.711 4.664 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -12.907 -4.403 4.673 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -14.448 -4.941 6.387 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -14.619 -3.271 6.889 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -16.555 -2.433 6.399 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -17.490 -2.795 4.944 1.00 4.46 H new ATOM 261 N ASN A 20 -11.699 -5.329 7.504 1.00 2.65 N ATOM 262 CA ASN A 20 -11.017 -6.578 7.873 1.00 2.67 C ATOM 263 C ASN A 20 -10.766 -7.451 6.644 1.00 2.02 C ATOM 264 O ASN A 20 -9.649 -7.927 6.430 1.00 2.36 O ATOM 265 CB ASN A 20 -11.837 -7.363 8.906 1.00 3.28 C ATOM 266 CG ASN A 20 -12.262 -6.517 10.097 1.00 4.11 C ATOM 267 OD1 ASN A 20 -12.952 -5.508 9.940 1.00 4.65 O ATOM 268 ND2 ASN A 20 -11.857 -6.925 11.297 1.00 4.67 N ATOM 0 H ASN A 20 -12.549 -5.143 8.037 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.057 -6.310 8.313 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -12.725 -7.771 8.423 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -11.249 -8.210 9.260 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -12.117 -6.397 12.130 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -11.287 -7.766 11.384 1.00 4.67 H new ATOM 275 N SER A 21 -11.810 -7.652 5.836 1.00 1.75 N ATOM 276 CA SER A 21 -11.700 -8.462 4.624 1.00 1.96 C ATOM 277 C SER A 21 -10.687 -7.850 3.652 1.00 1.96 C ATOM 278 O SER A 21 -9.947 -8.570 2.983 1.00 2.67 O ATOM 279 CB SER A 21 -13.073 -8.611 3.955 1.00 2.65 C ATOM 280 OG SER A 21 -13.546 -7.368 3.455 1.00 3.14 O ATOM 0 H SER A 21 -12.739 -7.265 6.000 1.00 1.75 H new ATOM 0 HA SER A 21 -11.343 -9.453 4.904 1.00 1.96 H new ATOM 0 HB2 SER A 21 -13.005 -9.331 3.139 1.00 2.65 H new ATOM 0 HB3 SER A 21 -13.788 -9.011 4.674 1.00 2.65 H new ATOM 0 HG SER A 21 -12.885 -6.991 2.837 1.00 3.14 H new ATOM 286 N ASN A 22 -10.650 -6.518 3.588 1.00 1.45 N ATOM 287 CA ASN A 22 -9.721 -5.810 2.708 1.00 1.59 C ATOM 288 C ASN A 22 -9.286 -4.485 3.335 1.00 1.50 C ATOM 289 O ASN A 22 -9.957 -3.465 3.183 1.00 1.99 O ATOM 290 CB ASN A 22 -10.359 -5.566 1.333 1.00 2.13 C ATOM 291 CG ASN A 22 -11.673 -4.802 1.415 1.00 2.62 C ATOM 292 OD1 ASN A 22 -12.636 -5.270 2.019 1.00 3.11 O ATOM 293 ND2 ASN A 22 -11.721 -3.619 0.806 1.00 3.14 N ATOM 0 H ASN A 22 -11.255 -5.907 4.137 1.00 1.45 H new ATOM 0 HA ASN A 22 -8.837 -6.434 2.574 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -9.660 -5.010 0.708 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -10.532 -6.524 0.844 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -12.578 -3.067 0.831 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -10.900 -3.265 0.315 1.00 3.14 H new ATOM 300 N VAL A 23 -8.162 -4.509 4.054 1.00 1.22 N ATOM 301 CA VAL A 23 -7.648 -3.305 4.706 1.00 1.33 C ATOM 302 C VAL A 23 -6.753 -2.516 3.756 1.00 1.18 C ATOM 303 O VAL A 23 -5.858 -3.080 3.123 1.00 1.44 O ATOM 304 CB VAL A 23 -6.854 -3.619 5.997 1.00 1.53 C ATOM 305 CG1 VAL A 23 -7.793 -3.972 7.143 1.00 1.78 C ATOM 306 CG2 VAL A 23 -5.847 -4.734 5.759 1.00 1.50 C ATOM 0 H VAL A 23 -7.594 -5.344 4.198 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.521 -2.712 4.980 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.303 -2.721 6.278 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.210 -4.188 8.038 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.460 -3.132 7.339 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.382 -4.848 6.874 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.302 -4.935 6.681 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -6.371 -5.636 5.443 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.145 -4.431 4.982 1.00 1.50 H new ATOM 316 N ILE A 24 -7.002 -1.212 3.663 1.00 0.95 N ATOM 317 CA ILE A 24 -6.220 -0.343 2.790 1.00 0.84 C ATOM 318 C ILE A 24 -4.847 -0.061 3.403 1.00 0.93 C ATOM 319 O ILE A 24 -4.722 0.708 4.358 1.00 1.20 O ATOM 320 CB ILE A 24 -6.962 0.985 2.494 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.194 1.804 1.455 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.179 1.793 3.769 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.065 2.779 0.693 1.00 1.07 C ATOM 0 H ILE A 24 -7.739 -0.735 4.182 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.083 -0.865 1.843 1.00 0.84 H new ATOM 0 HB ILE A 24 -7.943 0.741 2.087 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.397 2.355 1.955 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.718 1.125 0.748 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.702 2.719 3.529 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.776 1.211 4.471 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.215 2.027 4.220 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.456 3.326 -0.026 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -7.847 2.233 0.165 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.521 3.482 1.391 1.00 1.07 H new ATOM 335 N LEU A 25 -3.821 -0.713 2.856 1.00 0.83 N ATOM 336 CA LEU A 25 -2.458 -0.554 3.355 1.00 0.96 C ATOM 337 C LEU A 25 -1.689 0.495 2.559 1.00 0.97 C ATOM 338 O LEU A 25 -1.935 0.690 1.366 1.00 0.91 O ATOM 339 CB LEU A 25 -1.710 -1.891 3.303 1.00 1.00 C ATOM 340 CG LEU A 25 -2.559 -3.126 3.620 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.709 -4.387 3.571 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.225 -2.983 4.983 1.00 2.07 C ATOM 0 H LEU A 25 -3.909 -1.355 2.068 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.526 -0.216 4.389 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.281 -2.010 2.308 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -0.878 -1.851 4.006 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.339 -3.208 2.863 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.330 -5.253 3.799 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.281 -4.499 2.575 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -0.906 -4.313 4.304 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -3.824 -3.870 5.190 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.460 -2.874 5.752 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -3.868 -2.103 4.983 1.00 2.07 H new ATOM 354 N PHE A 26 -0.752 1.162 3.232 1.00 1.12 N ATOM 355 CA PHE A 26 0.073 2.191 2.607 1.00 1.20 C ATOM 356 C PHE A 26 1.490 1.674 2.380 1.00 1.32 C ATOM 357 O PHE A 26 2.009 0.896 3.183 1.00 1.44 O ATOM 358 CB PHE A 26 0.121 3.440 3.490 1.00 1.34 C ATOM 359 CG PHE A 26 -0.952 4.447 3.188 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.277 4.059 3.069 1.00 1.45 C ATOM 361 CD2 PHE A 26 -0.633 5.785 3.027 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.263 4.988 2.796 1.00 1.65 C ATOM 363 CE2 PHE A 26 -1.613 6.718 2.754 1.00 1.75 C ATOM 364 CZ PHE A 26 -2.931 6.320 2.640 1.00 1.79 C ATOM 0 H PHE A 26 -0.546 1.005 4.218 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.371 2.447 1.645 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.037 3.137 4.534 1.00 1.34 H new ATOM 0 HB3 PHE A 26 1.094 3.917 3.374 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.542 3.019 3.191 1.00 1.45 H new ATOM 0 HD2 PHE A 26 0.395 6.102 3.116 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.292 4.673 2.705 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -1.350 7.758 2.630 1.00 1.75 H new ATOM 0 HZ PHE A 26 -3.700 7.048 2.429 1.00 1.79 H new ATOM 374 N CYS A 27 2.117 2.111 1.287 1.00 1.41 N ATOM 375 CA CYS A 27 3.483 1.686 0.965 1.00 1.61 C ATOM 376 C CYS A 27 4.476 2.182 2.020 1.00 1.74 C ATOM 377 O CYS A 27 4.086 2.725 3.056 1.00 1.77 O ATOM 378 CB CYS A 27 3.891 2.248 -0.401 1.00 1.85 C ATOM 379 SG CYS A 27 3.947 1.032 -1.752 1.00 2.57 S ATOM 0 H CYS A 27 1.705 2.755 0.612 1.00 1.41 H new ATOM 0 HA CYS A 27 3.502 0.596 0.946 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.193 3.039 -0.674 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.874 2.709 -0.308 1.00 1.85 H new ATOM 0 HG CYS A 27 3.028 0.132 -1.564 1.00 2.57 H new ATOM 384 N ASP A 28 5.761 2.015 1.730 1.00 1.97 N ATOM 385 CA ASP A 28 6.821 2.458 2.632 1.00 2.26 C ATOM 386 C ASP A 28 7.703 3.524 1.967 1.00 1.98 C ATOM 387 O ASP A 28 8.453 4.231 2.646 1.00 2.42 O ATOM 388 CB ASP A 28 7.669 1.259 3.062 1.00 2.91 C ATOM 389 CG ASP A 28 8.389 1.486 4.383 1.00 3.83 C ATOM 390 OD1 ASP A 28 7.927 2.327 5.184 1.00 4.50 O ATOM 391 OD2 ASP A 28 9.414 0.815 4.617 1.00 4.25 O ATOM 0 H ASP A 28 6.097 1.574 0.874 1.00 1.97 H new ATOM 0 HA ASP A 28 6.360 2.907 3.512 1.00 2.26 H new ATOM 0 HB2 ASP A 28 7.029 0.381 3.149 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.403 1.043 2.286 1.00 2.91 H new ATOM 396 N MET A 29 7.609 3.628 0.639 1.00 1.83 N ATOM 397 CA MET A 29 8.387 4.592 -0.131 1.00 2.30 C ATOM 398 C MET A 29 7.473 5.456 -1.007 1.00 2.71 C ATOM 399 O MET A 29 7.625 6.677 -1.062 1.00 3.26 O ATOM 400 CB MET A 29 9.402 3.842 -1.003 1.00 2.40 C ATOM 401 CG MET A 29 10.131 4.719 -2.009 1.00 2.84 C ATOM 402 SD MET A 29 11.313 5.835 -1.230 1.00 3.41 S ATOM 403 CE MET A 29 10.661 7.430 -1.719 1.00 3.85 C ATOM 0 H MET A 29 6.992 3.046 0.072 1.00 1.83 H new ATOM 0 HA MET A 29 8.914 5.252 0.558 1.00 2.30 H new ATOM 0 HB2 MET A 29 10.137 3.364 -0.355 1.00 2.40 H new ATOM 0 HB3 MET A 29 8.885 3.046 -1.540 1.00 2.40 H new ATOM 0 HG2 MET A 29 10.653 4.086 -2.726 1.00 2.84 H new ATOM 0 HG3 MET A 29 9.402 5.303 -2.571 1.00 2.84 H new ATOM 0 HE1 MET A 29 11.467 8.164 -1.733 1.00 3.85 H new ATOM 0 HE2 MET A 29 10.222 7.354 -2.714 1.00 3.85 H new ATOM 0 HE3 MET A 29 9.897 7.744 -1.008 1.00 3.85 H new ATOM 413 N CYS A 30 6.529 4.808 -1.695 1.00 2.69 N ATOM 414 CA CYS A 30 5.590 5.507 -2.580 1.00 3.19 C ATOM 415 C CYS A 30 4.349 5.997 -1.833 1.00 2.97 C ATOM 416 O CYS A 30 3.694 6.943 -2.272 1.00 3.58 O ATOM 417 CB CYS A 30 5.149 4.589 -3.729 1.00 4.05 C ATOM 418 SG CYS A 30 6.331 3.261 -4.122 1.00 5.06 S ATOM 0 H CYS A 30 6.394 3.798 -1.657 1.00 2.69 H new ATOM 0 HA CYS A 30 6.118 6.375 -2.975 1.00 3.19 H new ATOM 0 HB2 CYS A 30 4.189 4.141 -3.473 1.00 4.05 H new ATOM 0 HB3 CYS A 30 4.990 5.194 -4.622 1.00 4.05 H new ATOM 0 HG CYS A 30 6.489 2.499 -3.081 1.00 5.06 H new ATOM 423 N ASN A 31 4.010 5.323 -0.730 1.00 2.45 N ATOM 424 CA ASN A 31 2.827 5.655 0.064 1.00 2.64 C ATOM 425 C ASN A 31 1.547 5.206 -0.654 1.00 2.09 C ATOM 426 O ASN A 31 0.442 5.600 -0.271 1.00 2.28 O ATOM 427 CB ASN A 31 2.767 7.161 0.365 1.00 3.36 C ATOM 428 CG ASN A 31 3.445 7.519 1.672 1.00 4.18 C ATOM 429 OD1 ASN A 31 2.786 7.863 2.654 1.00 4.78 O ATOM 430 ND2 ASN A 31 4.773 7.444 1.693 1.00 4.65 N ATOM 0 H ASN A 31 4.546 4.536 -0.365 1.00 2.45 H new ATOM 0 HA ASN A 31 2.902 5.120 1.011 1.00 2.64 H new ATOM 0 HB2 ASN A 31 3.241 7.710 -0.449 1.00 3.36 H new ATOM 0 HB3 ASN A 31 1.725 7.480 0.401 1.00 3.36 H new ATOM 0 HD21 ASN A 31 5.283 7.676 2.545 1.00 4.65 H new ATOM 0 HD22 ASN A 31 5.281 7.154 0.857 1.00 4.65 H new ATOM 437 N LEU A 32 1.705 4.380 -1.700 1.00 1.69 N ATOM 438 CA LEU A 32 0.578 3.880 -2.473 1.00 1.44 C ATOM 439 C LEU A 32 -0.442 3.171 -1.585 1.00 1.30 C ATOM 440 O LEU A 32 -0.114 2.204 -0.892 1.00 1.46 O ATOM 441 CB LEU A 32 1.073 2.928 -3.561 1.00 1.76 C ATOM 442 CG LEU A 32 0.139 2.771 -4.762 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.918 2.913 -6.061 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.575 1.432 -4.701 1.00 2.03 C ATOM 0 H LEU A 32 2.613 4.047 -2.025 1.00 1.69 H new ATOM 0 HA LEU A 32 0.083 4.735 -2.934 1.00 1.44 H new ATOM 0 HB2 LEU A 32 2.041 3.281 -3.917 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.235 1.946 -3.116 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.612 3.560 -4.729 1.00 1.62 H new ATOM 0 HD11 LEU A 32 0.240 2.799 -6.906 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.384 3.898 -6.100 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.689 2.144 -6.109 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.237 1.333 -5.562 1.00 2.03 H new ATOM 0 HD22 LEU A 32 0.160 0.627 -4.714 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.161 1.374 -3.784 1.00 2.03 H new ATOM 456 N ALA A 33 -1.680 3.663 -1.607 1.00 1.17 N ATOM 457 CA ALA A 33 -2.753 3.087 -0.804 1.00 1.05 C ATOM 458 C ALA A 33 -3.581 2.094 -1.614 1.00 0.96 C ATOM 459 O ALA A 33 -4.244 2.469 -2.582 1.00 1.10 O ATOM 460 CB ALA A 33 -3.645 4.188 -0.254 1.00 1.13 C ATOM 0 H ALA A 33 -1.963 4.462 -2.175 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.298 2.547 0.026 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.442 3.746 0.344 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -3.053 4.858 0.369 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.080 4.750 -1.080 1.00 1.13 H new ATOM 466 N VAL A 34 -3.546 0.826 -1.203 1.00 0.82 N ATOM 467 CA VAL A 34 -4.301 -0.229 -1.878 1.00 0.77 C ATOM 468 C VAL A 34 -4.586 -1.379 -0.922 1.00 0.66 C ATOM 469 O VAL A 34 -3.689 -1.837 -0.209 1.00 0.62 O ATOM 470 CB VAL A 34 -3.555 -0.800 -3.111 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.488 0.217 -4.238 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.157 -1.273 -2.734 1.00 0.76 C ATOM 0 H VAL A 34 -3.001 0.504 -0.403 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.229 0.232 -2.215 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.123 -1.659 -3.467 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -2.959 -0.215 -5.087 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.498 0.491 -4.542 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -2.959 1.106 -3.895 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.656 -1.669 -3.618 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.584 -0.435 -2.337 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.229 -2.054 -1.977 1.00 0.76 H new ATOM 482 N HIS A 35 -5.825 -1.863 -0.915 1.00 0.69 N ATOM 483 CA HIS A 35 -6.182 -2.982 -0.046 1.00 0.66 C ATOM 484 C HIS A 35 -5.334 -4.201 -0.403 1.00 0.59 C ATOM 485 O HIS A 35 -5.194 -4.542 -1.578 1.00 0.67 O ATOM 486 CB HIS A 35 -7.668 -3.340 -0.165 1.00 0.77 C ATOM 487 CG HIS A 35 -8.602 -2.185 0.035 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.225 -1.580 -1.027 1.00 1.32 N ATOM 489 CD2 HIS A 35 -8.998 -1.582 1.182 1.00 1.22 C ATOM 490 CE1 HIS A 35 -9.981 -0.626 -0.511 1.00 1.55 C ATOM 491 NE2 HIS A 35 -9.877 -0.593 0.826 1.00 1.49 N ATOM 0 H HIS A 35 -6.588 -1.506 -1.490 1.00 0.69 H new ATOM 0 HA HIS A 35 -5.989 -2.680 0.983 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -7.848 -3.770 -1.150 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -7.903 -4.112 0.568 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.682 -1.833 2.184 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.602 0.041 -1.091 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.360 0.046 1.457 1.00 1.49 H new ATOM 499 N GLN A 36 -4.771 -4.854 0.613 1.00 0.62 N ATOM 500 CA GLN A 36 -3.939 -6.043 0.393 1.00 0.70 C ATOM 501 C GLN A 36 -4.713 -7.135 -0.358 1.00 0.75 C ATOM 502 O GLN A 36 -4.110 -8.006 -0.986 1.00 0.89 O ATOM 503 CB GLN A 36 -3.411 -6.601 1.724 1.00 0.86 C ATOM 504 CG GLN A 36 -4.424 -6.582 2.865 1.00 0.88 C ATOM 505 CD GLN A 36 -4.931 -7.962 3.242 1.00 0.98 C ATOM 506 OE1 GLN A 36 -4.511 -8.973 2.678 1.00 1.59 O ATOM 507 NE2 GLN A 36 -5.841 -8.010 4.210 1.00 0.99 N ATOM 0 H GLN A 36 -4.873 -4.584 1.591 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.092 -5.735 -0.220 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.079 -7.627 1.567 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.535 -6.025 2.023 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -3.967 -6.119 3.740 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.270 -5.957 2.580 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -6.162 -7.148 4.651 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.218 -8.909 4.511 1.00 0.99 H new ATOM 516 N GLU A 37 -6.048 -7.065 -0.318 1.00 0.74 N ATOM 517 CA GLU A 37 -6.896 -8.028 -1.018 1.00 0.87 C ATOM 518 C GLU A 37 -7.159 -7.548 -2.439 1.00 0.92 C ATOM 519 O GLU A 37 -7.406 -8.341 -3.348 1.00 1.09 O ATOM 520 CB GLU A 37 -8.220 -8.222 -0.273 1.00 0.93 C ATOM 521 CG GLU A 37 -8.304 -9.547 0.472 1.00 1.48 C ATOM 522 CD GLU A 37 -9.577 -10.317 0.178 1.00 1.94 C ATOM 523 OE1 GLU A 37 -9.960 -10.409 -1.006 1.00 2.59 O ATOM 524 OE2 GLU A 37 -10.188 -10.836 1.132 1.00 2.46 O ATOM 0 H GLU A 37 -6.563 -6.349 0.194 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.379 -8.987 -1.054 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.353 -7.405 0.437 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.042 -8.161 -0.986 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -7.445 -10.162 0.205 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -8.240 -9.359 1.544 1.00 1.48 H new ATOM 531 N CYS A 38 -7.080 -6.233 -2.609 1.00 0.83 N ATOM 532 CA CYS A 38 -7.277 -5.591 -3.889 1.00 0.95 C ATOM 533 C CYS A 38 -6.051 -5.803 -4.769 1.00 1.02 C ATOM 534 O CYS A 38 -6.163 -6.066 -5.966 1.00 1.19 O ATOM 535 CB CYS A 38 -7.499 -4.099 -3.664 1.00 0.94 C ATOM 536 SG CYS A 38 -9.163 -3.509 -4.099 1.00 1.48 S ATOM 0 H CYS A 38 -6.875 -5.583 -1.850 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.146 -6.022 -4.387 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.309 -3.871 -2.615 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -6.766 -3.543 -4.249 1.00 0.94 H new ATOM 0 HG CYS A 38 -9.607 -2.729 -3.158 1.00 1.48 H new ATOM 541 N TYR A 39 -4.875 -5.682 -4.153 1.00 0.92 N ATOM 542 CA TYR A 39 -3.615 -5.856 -4.863 1.00 1.03 C ATOM 543 C TYR A 39 -3.358 -7.332 -5.192 1.00 1.18 C ATOM 544 O TYR A 39 -2.743 -7.648 -6.212 1.00 1.37 O ATOM 545 CB TYR A 39 -2.457 -5.290 -4.036 1.00 0.96 C ATOM 546 CG TYR A 39 -1.254 -4.888 -4.864 1.00 1.12 C ATOM 547 CD1 TYR A 39 -1.172 -3.624 -5.434 1.00 1.53 C ATOM 548 CD2 TYR A 39 -0.198 -5.768 -5.065 1.00 1.68 C ATOM 549 CE1 TYR A 39 -0.073 -3.249 -6.185 1.00 1.72 C ATOM 550 CE2 TYR A 39 0.905 -5.401 -5.812 1.00 1.87 C ATOM 551 CZ TYR A 39 0.963 -4.141 -6.369 1.00 1.59 C ATOM 552 OH TYR A 39 2.061 -3.771 -7.110 1.00 1.87 O ATOM 0 H TYR A 39 -4.772 -5.464 -3.162 1.00 0.92 H new ATOM 0 HA TYR A 39 -3.683 -5.309 -5.803 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -2.810 -4.422 -3.480 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.149 -6.035 -3.302 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -1.980 -2.922 -5.288 1.00 1.53 H new ATOM 0 HD2 TYR A 39 -0.240 -6.756 -4.630 1.00 1.68 H new ATOM 0 HE1 TYR A 39 -0.026 -2.264 -6.625 1.00 1.72 H new ATOM 0 HE2 TYR A 39 1.717 -6.097 -5.959 1.00 1.87 H new ATOM 0 HH TYR A 39 2.200 -2.804 -7.029 1.00 1.87 H new ATOM 562 N GLY A 40 -3.829 -8.230 -4.321 1.00 1.18 N ATOM 563 CA GLY A 40 -3.640 -9.659 -4.534 1.00 1.43 C ATOM 564 C GLY A 40 -2.802 -10.323 -3.447 1.00 1.35 C ATOM 565 O GLY A 40 -2.655 -11.547 -3.435 1.00 1.68 O ATOM 0 H GLY A 40 -4.339 -7.991 -3.471 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -4.615 -10.145 -4.580 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -3.160 -9.815 -5.500 1.00 1.43 H new ATOM 569 N VAL A 41 -2.252 -9.519 -2.532 1.00 1.19 N ATOM 570 CA VAL A 41 -1.430 -10.039 -1.441 1.00 1.17 C ATOM 571 C VAL A 41 -2.272 -10.866 -0.466 1.00 1.34 C ATOM 572 O VAL A 41 -3.354 -10.441 -0.058 1.00 1.45 O ATOM 573 CB VAL A 41 -0.727 -8.902 -0.670 1.00 1.07 C ATOM 574 CG1 VAL A 41 0.251 -9.466 0.347 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.020 -7.952 -1.631 1.00 1.28 C ATOM 0 H VAL A 41 -2.363 -8.505 -2.527 1.00 1.19 H new ATOM 0 HA VAL A 41 -0.671 -10.678 -1.892 1.00 1.17 H new ATOM 0 HB VAL A 41 -1.488 -8.336 -0.133 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.735 -8.647 0.879 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.286 -10.094 1.058 1.00 1.22 H new ATOM 0 HG13 VAL A 41 1.006 -10.062 -0.166 1.00 1.22 H new ATOM 0 HG21 VAL A 41 0.468 -7.159 -1.065 1.00 1.28 H new ATOM 0 HG22 VAL A 41 0.727 -8.502 -2.203 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -0.749 -7.515 -2.313 1.00 1.28 H new ATOM 585 N PRO A 42 -1.786 -12.065 -0.079 1.00 1.57 N ATOM 586 CA PRO A 42 -2.503 -12.951 0.849 1.00 1.85 C ATOM 587 C PRO A 42 -2.932 -12.236 2.132 1.00 1.54 C ATOM 588 O PRO A 42 -4.100 -12.287 2.516 1.00 1.66 O ATOM 589 CB PRO A 42 -1.485 -14.052 1.155 1.00 2.31 C ATOM 590 CG PRO A 42 -0.577 -14.070 -0.026 1.00 2.31 C ATOM 591 CD PRO A 42 -0.505 -12.650 -0.519 1.00 1.78 C ATOM 0 HA PRO A 42 -3.431 -13.324 0.416 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -0.936 -13.839 2.073 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -1.974 -15.016 1.292 1.00 2.31 H new ATOM 0 HG2 PRO A 42 0.412 -14.438 0.248 1.00 2.31 H new ATOM 0 HG3 PRO A 42 -0.960 -14.733 -0.802 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.346 -12.120 -0.091 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.396 -12.607 -1.603 1.00 1.78 H new ATOM 599 N TYR A 43 -1.981 -11.568 2.784 1.00 1.33 N ATOM 600 CA TYR A 43 -2.261 -10.839 4.020 1.00 1.25 C ATOM 601 C TYR A 43 -1.233 -9.725 4.243 1.00 1.39 C ATOM 602 O TYR A 43 -0.443 -9.413 3.351 1.00 1.72 O ATOM 603 CB TYR A 43 -2.291 -11.808 5.216 1.00 1.44 C ATOM 604 CG TYR A 43 -0.955 -12.452 5.525 1.00 1.93 C ATOM 605 CD1 TYR A 43 -0.502 -13.542 4.794 1.00 2.52 C ATOM 606 CD2 TYR A 43 -0.150 -11.971 6.549 1.00 2.76 C ATOM 607 CE1 TYR A 43 0.716 -14.132 5.071 1.00 3.43 C ATOM 608 CE2 TYR A 43 1.070 -12.555 6.831 1.00 3.65 C ATOM 609 CZ TYR A 43 1.499 -13.635 6.090 1.00 3.86 C ATOM 610 OH TYR A 43 2.715 -14.220 6.369 1.00 4.92 O ATOM 0 H TYR A 43 -1.010 -11.517 2.477 1.00 1.33 H new ATOM 0 HA TYR A 43 -3.242 -10.372 3.930 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -2.635 -11.268 6.098 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -3.022 -12.591 5.017 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -1.113 -13.936 3.995 1.00 2.52 H new ATOM 0 HD2 TYR A 43 -0.483 -11.127 7.135 1.00 2.76 H new ATOM 0 HE1 TYR A 43 1.053 -14.979 4.492 1.00 3.43 H new ATOM 0 HE2 TYR A 43 1.685 -12.167 7.629 1.00 3.65 H new ATOM 0 HH TYR A 43 3.141 -13.749 7.115 1.00 4.92 H new ATOM 620 N ILE A 44 -1.250 -9.129 5.435 1.00 1.56 N ATOM 621 CA ILE A 44 -0.318 -8.049 5.768 1.00 1.89 C ATOM 622 C ILE A 44 1.085 -8.600 6.041 1.00 2.05 C ATOM 623 O ILE A 44 1.251 -9.505 6.858 1.00 2.28 O ATOM 624 CB ILE A 44 -0.789 -7.244 7.002 1.00 2.26 C ATOM 625 CG1 ILE A 44 -2.248 -6.803 6.839 1.00 2.82 C ATOM 626 CG2 ILE A 44 0.114 -6.035 7.224 1.00 2.63 C ATOM 627 CD1 ILE A 44 -2.947 -6.516 8.151 1.00 3.46 C ATOM 0 H ILE A 44 -1.896 -9.374 6.185 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.289 -7.384 4.905 1.00 1.89 H new ATOM 0 HB ILE A 44 -0.725 -7.890 7.877 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -2.281 -5.909 6.217 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -2.796 -7.581 6.308 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -0.230 -5.479 8.096 1.00 2.63 H new ATOM 0 HG22 ILE A 44 1.138 -6.371 7.389 1.00 2.63 H new ATOM 0 HG23 ILE A 44 0.081 -5.390 6.346 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -3.975 -6.210 7.956 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -2.947 -7.415 8.768 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -2.423 -5.717 8.675 1.00 3.46 H new ATOM 639 N PRO A 45 2.117 -8.053 5.359 1.00 2.07 N ATOM 640 CA PRO A 45 3.513 -8.490 5.532 1.00 2.37 C ATOM 641 C PRO A 45 3.991 -8.385 6.984 1.00 2.75 C ATOM 642 O PRO A 45 3.248 -7.939 7.861 1.00 2.88 O ATOM 643 CB PRO A 45 4.305 -7.527 4.642 1.00 2.32 C ATOM 644 CG PRO A 45 3.320 -7.019 3.648 1.00 2.13 C ATOM 645 CD PRO A 45 2.002 -6.969 4.365 1.00 1.97 C ATOM 0 HA PRO A 45 3.639 -9.540 5.269 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.732 -6.712 5.226 1.00 2.32 H new ATOM 0 HB3 PRO A 45 5.134 -8.036 4.151 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.605 -6.032 3.285 1.00 2.13 H new ATOM 0 HG3 PRO A 45 3.268 -7.675 2.779 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.839 -6.002 4.841 1.00 1.97 H new ATOM 0 HD3 PRO A 45 1.167 -7.134 3.684 1.00 1.97 H new ATOM 653 N GLU A 46 5.235 -8.802 7.227 1.00 3.10 N ATOM 654 CA GLU A 46 5.819 -8.763 8.572 1.00 3.50 C ATOM 655 C GLU A 46 5.728 -7.363 9.186 1.00 3.03 C ATOM 656 O GLU A 46 5.299 -7.209 10.331 1.00 3.32 O ATOM 657 CB GLU A 46 7.280 -9.217 8.537 1.00 3.94 C ATOM 658 CG GLU A 46 7.629 -10.218 9.625 1.00 4.72 C ATOM 659 CD GLU A 46 8.974 -9.935 10.263 1.00 5.19 C ATOM 660 OE1 GLU A 46 10.002 -10.349 9.688 1.00 5.58 O ATOM 661 OE2 GLU A 46 8.999 -9.294 11.335 1.00 5.53 O ATOM 0 H GLU A 46 5.859 -9.171 6.510 1.00 3.10 H new ATOM 0 HA GLU A 46 5.244 -9.447 9.196 1.00 3.50 H new ATOM 0 HB2 GLU A 46 7.491 -9.661 7.564 1.00 3.94 H new ATOM 0 HB3 GLU A 46 7.926 -8.345 8.636 1.00 3.94 H new ATOM 0 HG2 GLU A 46 6.855 -10.200 10.393 1.00 4.72 H new ATOM 0 HG3 GLU A 46 7.635 -11.222 9.202 1.00 4.72 H new ATOM 668 N GLY A 47 6.137 -6.351 8.419 1.00 2.57 N ATOM 669 CA GLY A 47 6.097 -4.982 8.905 1.00 2.25 C ATOM 670 C GLY A 47 4.992 -4.168 8.256 1.00 1.99 C ATOM 671 O GLY A 47 3.822 -4.302 8.616 1.00 2.73 O ATOM 0 H GLY A 47 6.495 -6.457 7.470 1.00 2.57 H new ATOM 0 HA2 GLY A 47 5.954 -4.987 9.986 1.00 2.25 H new ATOM 0 HA3 GLY A 47 7.057 -4.503 8.713 1.00 2.25 H new ATOM 675 N GLN A 48 5.369 -3.323 7.299 1.00 1.64 N ATOM 676 CA GLN A 48 4.406 -2.480 6.593 1.00 2.18 C ATOM 677 C GLN A 48 4.100 -3.054 5.202 1.00 1.91 C ATOM 678 O GLN A 48 4.256 -4.258 4.980 1.00 1.93 O ATOM 679 CB GLN A 48 4.954 -1.049 6.488 1.00 2.91 C ATOM 680 CG GLN A 48 5.562 -0.528 7.784 1.00 3.68 C ATOM 681 CD GLN A 48 6.006 0.920 7.684 1.00 4.64 C ATOM 682 OE1 GLN A 48 7.197 1.224 7.748 1.00 5.09 O ATOM 683 NE2 GLN A 48 5.046 1.827 7.532 1.00 5.34 N ATOM 0 H GLN A 48 6.335 -3.204 6.994 1.00 1.64 H new ATOM 0 HA GLN A 48 3.472 -2.458 7.155 1.00 2.18 H new ATOM 0 HB2 GLN A 48 5.710 -1.016 5.704 1.00 2.91 H new ATOM 0 HB3 GLN A 48 4.148 -0.382 6.182 1.00 2.91 H new ATOM 0 HG2 GLN A 48 4.832 -0.625 8.587 1.00 3.68 H new ATOM 0 HG3 GLN A 48 6.417 -1.148 8.054 1.00 3.68 H new ATOM 0 HE21 GLN A 48 4.070 1.534 7.483 1.00 5.34 H new ATOM 0 HE22 GLN A 48 5.285 2.816 7.464 1.00 5.34 H new ATOM 692 N TRP A 49 3.664 -2.202 4.269 1.00 2.10 N ATOM 693 CA TRP A 49 3.344 -2.649 2.917 1.00 1.86 C ATOM 694 C TRP A 49 4.366 -2.142 1.904 1.00 1.50 C ATOM 695 O TRP A 49 4.721 -0.963 1.902 1.00 1.57 O ATOM 696 CB TRP A 49 1.944 -2.184 2.509 1.00 2.07 C ATOM 697 CG TRP A 49 1.447 -2.868 1.274 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.048 -4.166 1.175 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.313 -2.301 -0.036 1.00 1.32 C ATOM 700 NE1 TRP A 49 0.670 -4.447 -0.115 1.00 1.42 N ATOM 701 CE2 TRP A 49 0.820 -3.318 -0.877 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.551 -1.036 -0.579 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.572 -3.110 -2.230 1.00 0.99 C ATOM 704 CZ3 TRP A 49 1.304 -0.831 -1.924 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.818 -1.863 -2.735 1.00 1.26 C ATOM 0 H TRP A 49 3.526 -1.204 4.428 1.00 2.10 H new ATOM 0 HA TRP A 49 3.374 -3.739 2.922 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.250 -2.372 3.328 1.00 2.07 H new ATOM 0 HB3 TRP A 49 1.957 -1.107 2.343 1.00 2.07 H new ATOM 0 HD1 TRP A 49 1.031 -4.872 1.992 1.00 1.75 H new ATOM 0 HE1 TRP A 49 0.333 -5.349 -0.451 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.921 -0.233 0.041 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.199 -3.905 -2.859 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 1.489 0.141 -2.356 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.633 -1.671 -3.782 1.00 1.26 H new ATOM 716 N LEU A 50 4.816 -3.043 1.031 1.00 1.29 N ATOM 717 CA LEU A 50 5.780 -2.699 -0.010 1.00 1.10 C ATOM 718 C LEU A 50 5.258 -3.156 -1.371 1.00 1.01 C ATOM 719 O LEU A 50 5.193 -4.358 -1.643 1.00 1.05 O ATOM 720 CB LEU A 50 7.146 -3.350 0.261 1.00 1.13 C ATOM 721 CG LEU A 50 8.032 -2.637 1.291 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.386 -1.236 0.814 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.349 -2.585 2.651 1.00 2.25 C ATOM 0 H LEU A 50 4.526 -4.021 1.026 1.00 1.29 H new ATOM 0 HA LEU A 50 5.908 -1.617 -0.008 1.00 1.10 H new ATOM 0 HB2 LEU A 50 6.979 -4.373 0.599 1.00 1.13 H new ATOM 0 HB3 LEU A 50 7.692 -3.410 -0.680 1.00 1.13 H new ATOM 0 HG LEU A 50 8.955 -3.207 1.398 1.00 1.37 H new ATOM 0 HD11 LEU A 50 9.015 -0.746 1.558 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.925 -1.299 -0.132 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.473 -0.658 0.674 1.00 1.45 H new ATOM 0 HD21 LEU A 50 7.997 -2.075 3.364 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.407 -2.044 2.565 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.154 -3.599 2.999 1.00 2.25 H new ATOM 735 N CYS A 51 4.887 -2.198 -2.219 1.00 1.04 N ATOM 736 CA CYS A 51 4.372 -2.507 -3.555 1.00 1.10 C ATOM 737 C CYS A 51 5.386 -3.347 -4.346 1.00 1.15 C ATOM 738 O CYS A 51 6.534 -3.504 -3.926 1.00 1.15 O ATOM 739 CB CYS A 51 4.036 -1.207 -4.305 1.00 1.28 C ATOM 740 SG CYS A 51 5.488 -0.213 -4.781 1.00 2.02 S ATOM 0 H CYS A 51 4.933 -1.201 -2.006 1.00 1.04 H new ATOM 0 HA CYS A 51 3.459 -3.093 -3.451 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.472 -1.456 -5.204 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.385 -0.598 -3.678 1.00 1.28 H new ATOM 0 HG CYS A 51 5.366 0.990 -4.302 1.00 2.02 H new ATOM 745 N ARG A 52 4.957 -3.898 -5.485 1.00 1.26 N ATOM 746 CA ARG A 52 5.836 -4.732 -6.316 1.00 1.42 C ATOM 747 C ARG A 52 7.097 -3.976 -6.753 1.00 1.50 C ATOM 748 O ARG A 52 8.143 -4.587 -6.981 1.00 1.61 O ATOM 749 CB ARG A 52 5.086 -5.243 -7.549 1.00 1.61 C ATOM 750 CG ARG A 52 4.678 -6.705 -7.449 1.00 1.88 C ATOM 751 CD ARG A 52 5.867 -7.635 -7.662 1.00 2.15 C ATOM 752 NE ARG A 52 5.466 -8.919 -8.241 1.00 2.66 N ATOM 753 CZ ARG A 52 6.304 -9.756 -8.866 1.00 3.21 C ATOM 754 NH1 ARG A 52 7.595 -9.459 -8.991 1.00 3.46 N ATOM 755 NH2 ARG A 52 5.844 -10.899 -9.365 1.00 4.03 N ATOM 0 H ARG A 52 4.013 -3.784 -5.853 1.00 1.26 H new ATOM 0 HA ARG A 52 6.146 -5.579 -5.704 1.00 1.42 H new ATOM 0 HB2 ARG A 52 4.194 -4.635 -7.700 1.00 1.61 H new ATOM 0 HB3 ARG A 52 5.716 -5.109 -8.429 1.00 1.61 H new ATOM 0 HG2 ARG A 52 4.238 -6.894 -6.470 1.00 1.88 H new ATOM 0 HG3 ARG A 52 3.909 -6.920 -8.191 1.00 1.88 H new ATOM 0 HD2 ARG A 52 6.591 -7.152 -8.318 1.00 2.15 H new ATOM 0 HD3 ARG A 52 6.367 -7.808 -6.709 1.00 2.15 H new ATOM 0 HE ARG A 52 4.487 -9.193 -8.163 1.00 2.66 H new ATOM 0 HH11 ARG A 52 7.957 -8.585 -8.609 1.00 3.46 H new ATOM 0 HH12 ARG A 52 8.223 -10.105 -9.469 1.00 3.46 H new ATOM 0 HH21 ARG A 52 4.856 -11.136 -9.271 1.00 4.03 H new ATOM 0 HH22 ARG A 52 6.479 -11.539 -9.842 1.00 4.03 H new ATOM 769 N HIS A 53 7.002 -2.650 -6.839 1.00 1.54 N ATOM 770 CA HIS A 53 8.140 -1.812 -7.215 1.00 1.68 C ATOM 771 C HIS A 53 8.967 -1.488 -5.982 1.00 1.52 C ATOM 772 O HIS A 53 10.161 -1.209 -6.067 1.00 1.58 O ATOM 773 CB HIS A 53 7.662 -0.517 -7.875 1.00 1.89 C ATOM 774 CG HIS A 53 7.256 -0.685 -9.307 1.00 2.25 C ATOM 775 ND1 HIS A 53 7.176 0.369 -10.193 1.00 2.70 N ATOM 776 CD2 HIS A 53 6.914 -1.790 -10.009 1.00 2.82 C ATOM 777 CE1 HIS A 53 6.798 -0.082 -11.376 1.00 3.10 C ATOM 778 NE2 HIS A 53 6.633 -1.389 -11.290 1.00 3.17 N ATOM 0 H HIS A 53 6.144 -2.131 -6.652 1.00 1.54 H new ATOM 0 HA HIS A 53 8.754 -2.359 -7.931 1.00 1.68 H new ATOM 0 HB2 HIS A 53 6.817 -0.123 -7.311 1.00 1.89 H new ATOM 0 HB3 HIS A 53 8.458 0.225 -7.817 1.00 1.89 H new ATOM 0 HD2 HIS A 53 6.870 -2.801 -9.631 1.00 2.82 H new ATOM 0 HE1 HIS A 53 6.649 0.517 -12.262 1.00 3.10 H new ATOM 0 HE2 HIS A 53 6.343 -2.001 -12.053 1.00 3.17 H new ATOM 787 N CYS A 54 8.302 -1.531 -4.837 1.00 1.39 N ATOM 788 CA CYS A 54 8.910 -1.254 -3.557 1.00 1.32 C ATOM 789 C CYS A 54 9.815 -2.408 -3.129 1.00 1.19 C ATOM 790 O CYS A 54 11.002 -2.215 -2.861 1.00 1.24 O ATOM 791 CB CYS A 54 7.796 -1.052 -2.538 1.00 1.39 C ATOM 792 SG CYS A 54 7.687 0.625 -1.847 1.00 1.89 S ATOM 0 H CYS A 54 7.311 -1.763 -4.777 1.00 1.39 H new ATOM 0 HA CYS A 54 9.526 -0.358 -3.626 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.844 -1.298 -3.008 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.939 -1.758 -1.720 1.00 1.39 H new ATOM 0 HG CYS A 54 6.438 0.967 -1.733 1.00 1.89 H new