USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 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 35:sc= 0.308 USER MOD Set 1.2: A 30 CYS SG : rot 61:sc= 0.708 USER MOD Set 1.3: A 51 CYS SG : rot -125:sc= -1.92! USER MOD Set 1.4: A 54 CYS SG : rot 143:sc= -0.295 USER MOD Set 2.1: A 10 CYS SG : rot 156:sc= 0.824 USER MOD Set 2.2: A 13 CYS SG : rot -56:sc= -0.607 USER MOD Set 2.3: A 22 ASN : amide:sc= -0.96 K(o=-5.3,f=-6.6) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -2.19 K(o=-5.3,f=-7.3) USER MOD Set 2.5: A 38 CYS SG : rot 137:sc= -2.34 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= 0.0231 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 20 ASN : amide:sc= -0.151 X(o=-0.15,f=-0.27) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.0116 X(o=-0.012,f=-0.29) USER MOD Single : A 36 GLN : amide:sc= -1.84! C(o=-1.8!,f=-2.8!) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.182 X(o=-0.18,f=-0.021) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N ALA A 8 -4.647 8.654 -0.386 1.00 1.36 N ATOM 107 CA ALA A 8 -5.263 7.897 0.705 1.00 1.52 C ATOM 108 C ALA A 8 -6.523 7.159 0.241 1.00 1.56 C ATOM 109 O ALA A 8 -7.549 7.168 0.924 1.00 1.92 O ATOM 110 CB ALA A 8 -5.576 8.823 1.873 1.00 1.86 C ATOM 0 HA ALA A 8 -4.550 7.141 1.035 1.00 1.52 H new ATOM 0 HB1 ALA A 8 -6.034 8.250 2.679 1.00 1.86 H new ATOM 0 HB2 ALA A 8 -4.654 9.281 2.232 1.00 1.86 H new ATOM 0 HB3 ALA A 8 -6.264 9.602 1.545 1.00 1.86 H new ATOM 116 N VAL A 9 -6.433 6.513 -0.925 1.00 1.42 N ATOM 117 CA VAL A 9 -7.554 5.762 -1.486 1.00 1.48 C ATOM 118 C VAL A 9 -7.052 4.576 -2.305 1.00 1.38 C ATOM 119 O VAL A 9 -6.015 4.665 -2.965 1.00 1.50 O ATOM 120 CB VAL A 9 -8.446 6.650 -2.386 1.00 1.67 C ATOM 121 CG1 VAL A 9 -9.185 7.688 -1.555 1.00 1.87 C ATOM 122 CG2 VAL A 9 -7.622 7.322 -3.477 1.00 1.71 C ATOM 0 H VAL A 9 -5.590 6.497 -1.499 1.00 1.42 H new ATOM 0 HA VAL A 9 -8.149 5.406 -0.645 1.00 1.48 H new ATOM 0 HB VAL A 9 -9.184 6.008 -2.867 1.00 1.67 H new ATOM 0 HG11 VAL A 9 -9.806 8.301 -2.208 1.00 1.87 H new ATOM 0 HG12 VAL A 9 -9.815 7.185 -0.822 1.00 1.87 H new ATOM 0 HG13 VAL A 9 -8.464 8.322 -1.040 1.00 1.87 H new ATOM 0 HG21 VAL A 9 -8.273 7.940 -4.096 1.00 1.71 H new ATOM 0 HG22 VAL A 9 -6.854 7.947 -3.020 1.00 1.71 H new ATOM 0 HG23 VAL A 9 -7.149 6.560 -4.097 1.00 1.71 H new ATOM 132 N CYS A 10 -7.786 3.464 -2.258 1.00 1.22 N ATOM 133 CA CYS A 10 -7.405 2.264 -3.000 1.00 1.15 C ATOM 134 C CYS A 10 -7.433 2.522 -4.509 1.00 1.28 C ATOM 135 O CYS A 10 -8.149 3.402 -4.982 1.00 1.45 O ATOM 136 CB CYS A 10 -8.328 1.098 -2.636 1.00 1.07 C ATOM 137 SG CYS A 10 -8.084 -0.397 -3.651 1.00 1.15 S ATOM 0 H CYS A 10 -8.645 3.370 -1.716 1.00 1.22 H new ATOM 0 HA CYS A 10 -6.385 2.000 -2.722 1.00 1.15 H new ATOM 0 HB2 CYS A 10 -8.173 0.841 -1.588 1.00 1.07 H new ATOM 0 HB3 CYS A 10 -9.363 1.425 -2.734 1.00 1.07 H new ATOM 0 HG CYS A 10 -8.501 -1.439 -2.995 1.00 1.15 H new ATOM 142 N SER A 11 -6.637 1.758 -5.257 1.00 1.24 N ATOM 143 CA SER A 11 -6.562 1.915 -6.709 1.00 1.40 C ATOM 144 C SER A 11 -7.296 0.794 -7.453 1.00 1.40 C ATOM 145 O SER A 11 -7.777 1.004 -8.569 1.00 1.56 O ATOM 146 CB SER A 11 -5.099 1.959 -7.159 1.00 1.47 C ATOM 147 OG SER A 11 -4.936 2.789 -8.296 1.00 1.98 O ATOM 0 H SER A 11 -6.036 1.025 -4.882 1.00 1.24 H new ATOM 0 HA SER A 11 -7.055 2.855 -6.957 1.00 1.40 H new ATOM 0 HB2 SER A 11 -4.476 2.328 -6.344 1.00 1.47 H new ATOM 0 HB3 SER A 11 -4.757 0.950 -7.390 1.00 1.47 H new ATOM 0 HG SER A 11 -3.992 2.800 -8.561 1.00 1.98 H new ATOM 153 N ILE A 12 -7.381 -0.395 -6.846 1.00 1.28 N ATOM 154 CA ILE A 12 -8.055 -1.527 -7.478 1.00 1.31 C ATOM 155 C ILE A 12 -9.567 -1.315 -7.519 1.00 1.40 C ATOM 156 O ILE A 12 -10.222 -1.647 -8.509 1.00 1.61 O ATOM 157 CB ILE A 12 -7.755 -2.852 -6.737 1.00 1.20 C ATOM 158 CG1 ILE A 12 -6.335 -3.332 -7.054 1.00 1.22 C ATOM 159 CG2 ILE A 12 -8.778 -3.922 -7.103 1.00 1.31 C ATOM 160 CD1 ILE A 12 -5.313 -2.942 -6.006 1.00 1.25 C ATOM 0 H ILE A 12 -6.993 -0.595 -5.924 1.00 1.28 H new ATOM 0 HA ILE A 12 -7.670 -1.593 -8.496 1.00 1.31 H new ATOM 0 HB ILE A 12 -7.827 -2.668 -5.665 1.00 1.20 H new ATOM 0 HG12 ILE A 12 -6.342 -4.417 -7.156 1.00 1.22 H new ATOM 0 HG13 ILE A 12 -6.029 -2.923 -8.017 1.00 1.22 H new ATOM 0 HG21 ILE A 12 -8.546 -4.844 -6.570 1.00 1.31 H new ATOM 0 HG22 ILE A 12 -9.775 -3.582 -6.824 1.00 1.31 H new ATOM 0 HG23 ILE A 12 -8.744 -4.105 -8.177 1.00 1.31 H new ATOM 0 HD11 ILE A 12 -4.332 -3.316 -6.298 1.00 1.25 H new ATOM 0 HD12 ILE A 12 -5.277 -1.856 -5.920 1.00 1.25 H new ATOM 0 HD13 ILE A 12 -5.594 -3.373 -5.045 1.00 1.25 H new ATOM 172 N CYS A 13 -10.111 -0.789 -6.428 1.00 1.32 N ATOM 173 CA CYS A 13 -11.546 -0.564 -6.316 1.00 1.45 C ATOM 174 C CYS A 13 -11.900 0.915 -6.088 1.00 1.60 C ATOM 175 O CYS A 13 -13.063 1.298 -6.219 1.00 1.99 O ATOM 176 CB CYS A 13 -12.096 -1.427 -5.182 1.00 1.73 C ATOM 177 SG CYS A 13 -11.800 -0.758 -3.513 1.00 1.95 S ATOM 0 H CYS A 13 -9.577 -0.509 -5.605 1.00 1.32 H new ATOM 0 HA CYS A 13 -12.005 -0.846 -7.263 1.00 1.45 H new ATOM 0 HB2 CYS A 13 -13.169 -1.552 -5.325 1.00 1.73 H new ATOM 0 HB3 CYS A 13 -11.648 -2.419 -5.247 1.00 1.73 H new ATOM 0 HG CYS A 13 -10.527 -0.555 -3.346 1.00 1.95 H new ATOM 182 N MET A 14 -10.899 1.739 -5.754 1.00 1.69 N ATOM 183 CA MET A 14 -11.118 3.168 -5.516 1.00 2.17 C ATOM 184 C MET A 14 -12.075 3.398 -4.344 1.00 2.06 C ATOM 185 O MET A 14 -13.200 3.869 -4.526 1.00 2.62 O ATOM 186 CB MET A 14 -11.647 3.852 -6.784 1.00 2.86 C ATOM 187 CG MET A 14 -10.598 4.019 -7.872 1.00 3.62 C ATOM 188 SD MET A 14 -9.864 5.667 -7.881 1.00 4.59 S ATOM 189 CE MET A 14 -8.462 5.413 -8.967 1.00 5.20 C ATOM 0 H MET A 14 -9.930 1.439 -5.643 1.00 1.69 H new ATOM 0 HA MET A 14 -10.157 3.612 -5.255 1.00 2.17 H new ATOM 0 HB2 MET A 14 -12.479 3.270 -7.180 1.00 2.86 H new ATOM 0 HB3 MET A 14 -12.042 4.833 -6.519 1.00 2.86 H new ATOM 0 HG2 MET A 14 -9.813 3.276 -7.731 1.00 3.62 H new ATOM 0 HG3 MET A 14 -11.053 3.822 -8.843 1.00 3.62 H new ATOM 0 HE1 MET A 14 -7.909 6.346 -9.071 1.00 5.20 H new ATOM 0 HE2 MET A 14 -7.809 4.649 -8.545 1.00 5.20 H new ATOM 0 HE3 MET A 14 -8.814 5.089 -9.946 1.00 5.20 H new ATOM 199 N ASP A 15 -11.612 3.067 -3.138 1.00 1.75 N ATOM 200 CA ASP A 15 -12.410 3.238 -1.928 1.00 1.84 C ATOM 201 C ASP A 15 -11.512 3.368 -0.698 1.00 1.75 C ATOM 202 O ASP A 15 -10.784 2.435 -0.347 1.00 2.34 O ATOM 203 CB ASP A 15 -13.379 2.061 -1.746 1.00 2.15 C ATOM 204 CG ASP A 15 -14.829 2.476 -1.902 1.00 2.58 C ATOM 205 OD1 ASP A 15 -15.408 2.992 -0.924 1.00 2.91 O ATOM 206 OD2 ASP A 15 -15.387 2.285 -3.003 1.00 3.12 O ATOM 0 H ASP A 15 -10.684 2.677 -2.975 1.00 1.75 H new ATOM 0 HA ASP A 15 -12.988 4.156 -2.036 1.00 1.84 H new ATOM 0 HB2 ASP A 15 -13.145 1.286 -2.476 1.00 2.15 H new ATOM 0 HB3 ASP A 15 -13.233 1.624 -0.758 1.00 2.15 H new ATOM 211 N GLY A 16 -11.567 4.533 -0.051 1.00 1.75 N ATOM 212 CA GLY A 16 -10.758 4.773 1.133 1.00 1.76 C ATOM 213 C GLY A 16 -11.430 4.278 2.400 1.00 1.79 C ATOM 214 O GLY A 16 -11.840 5.076 3.244 1.00 2.31 O ATOM 0 H GLY A 16 -12.159 5.316 -0.328 1.00 1.75 H new ATOM 0 HA2 GLY A 16 -9.794 4.277 1.018 1.00 1.76 H new ATOM 0 HA3 GLY A 16 -10.558 5.841 1.224 1.00 1.76 H new ATOM 218 N GLU A 17 -11.545 2.956 2.533 1.00 1.63 N ATOM 219 CA GLU A 17 -12.172 2.350 3.703 1.00 1.86 C ATOM 220 C GLU A 17 -11.465 1.049 4.085 1.00 2.02 C ATOM 221 O GLU A 17 -11.530 0.060 3.353 1.00 2.77 O ATOM 222 CB GLU A 17 -13.659 2.079 3.432 1.00 2.00 C ATOM 223 CG GLU A 17 -14.563 2.353 4.628 1.00 2.22 C ATOM 224 CD GLU A 17 -14.172 1.551 5.856 1.00 2.84 C ATOM 225 OE1 GLU A 17 -14.341 0.314 5.838 1.00 3.35 O ATOM 226 OE2 GLU A 17 -13.698 2.161 6.838 1.00 3.24 O ATOM 0 H GLU A 17 -11.210 2.285 1.842 1.00 1.63 H new ATOM 0 HA GLU A 17 -12.085 3.049 4.535 1.00 1.86 H new ATOM 0 HB2 GLU A 17 -13.984 2.696 2.594 1.00 2.00 H new ATOM 0 HB3 GLU A 17 -13.780 1.039 3.128 1.00 2.00 H new ATOM 0 HG2 GLU A 17 -14.529 3.416 4.868 1.00 2.22 H new ATOM 0 HG3 GLU A 17 -15.593 2.120 4.360 1.00 2.22 H new ATOM 233 N SER A 18 -10.791 1.059 5.236 1.00 1.91 N ATOM 234 CA SER A 18 -10.075 -0.122 5.715 1.00 2.27 C ATOM 235 C SER A 18 -11.014 -1.054 6.477 1.00 2.49 C ATOM 236 O SER A 18 -11.612 -0.664 7.482 1.00 3.16 O ATOM 237 CB SER A 18 -8.898 0.288 6.607 1.00 2.71 C ATOM 238 OG SER A 18 -7.843 -0.656 6.524 1.00 3.39 O ATOM 0 H SER A 18 -10.727 1.870 5.852 1.00 1.91 H new ATOM 0 HA SER A 18 -9.687 -0.657 4.848 1.00 2.27 H new ATOM 0 HB2 SER A 18 -8.535 1.271 6.307 1.00 2.71 H new ATOM 0 HB3 SER A 18 -9.233 0.374 7.641 1.00 2.71 H new ATOM 0 HG SER A 18 -7.103 -0.371 7.100 1.00 3.39 H new ATOM 244 N GLN A 19 -11.140 -2.287 5.985 1.00 2.13 N ATOM 245 CA GLN A 19 -12.009 -3.286 6.608 1.00 2.49 C ATOM 246 C GLN A 19 -11.277 -4.618 6.789 1.00 2.28 C ATOM 247 O GLN A 19 -10.341 -4.921 6.054 1.00 2.07 O ATOM 248 CB GLN A 19 -13.261 -3.492 5.748 1.00 2.82 C ATOM 249 CG GLN A 19 -14.473 -3.968 6.533 1.00 3.40 C ATOM 250 CD GLN A 19 -15.295 -2.822 7.092 1.00 4.01 C ATOM 251 OE1 GLN A 19 -14.793 -2.003 7.862 1.00 4.50 O ATOM 252 NE2 GLN A 19 -16.567 -2.758 6.713 1.00 4.46 N ATOM 0 H GLN A 19 -10.650 -2.619 5.154 1.00 2.13 H new ATOM 0 HA GLN A 19 -12.299 -2.921 7.593 1.00 2.49 H new ATOM 0 HB2 GLN A 19 -13.507 -2.554 5.251 1.00 2.82 H new ATOM 0 HB3 GLN A 19 -13.038 -4.218 4.966 1.00 2.82 H new ATOM 0 HG2 GLN A 19 -15.102 -4.580 5.886 1.00 3.40 H new ATOM 0 HG3 GLN A 19 -14.142 -4.606 7.352 1.00 3.40 H new ATOM 0 HE21 GLN A 19 -16.944 -3.457 6.073 1.00 4.46 H new ATOM 0 HE22 GLN A 19 -17.166 -2.010 7.062 1.00 4.46 H new ATOM 261 N ASN A 20 -11.713 -5.414 7.770 1.00 2.65 N ATOM 262 CA ASN A 20 -11.093 -6.721 8.040 1.00 2.67 C ATOM 263 C ASN A 20 -11.037 -7.587 6.780 1.00 2.02 C ATOM 264 O ASN A 20 -10.059 -8.301 6.557 1.00 2.36 O ATOM 265 CB ASN A 20 -11.857 -7.461 9.149 1.00 3.28 C ATOM 266 CG ASN A 20 -13.318 -7.691 8.806 1.00 4.11 C ATOM 267 OD1 ASN A 20 -13.669 -8.691 8.180 1.00 4.65 O ATOM 268 ND2 ASN A 20 -14.181 -6.766 9.214 1.00 4.67 N ATOM 0 H ASN A 20 -12.489 -5.180 8.389 1.00 2.65 H new ATOM 0 HA ASN A 20 -10.071 -6.536 8.371 1.00 2.67 H new ATOM 0 HB2 ASN A 20 -11.377 -8.422 9.335 1.00 3.28 H new ATOM 0 HB3 ASN A 20 -11.792 -6.887 10.074 1.00 3.28 H new ATOM 0 HD21 ASN A 20 -15.175 -6.871 9.011 1.00 4.67 H new ATOM 0 HD22 ASN A 20 -13.849 -5.951 9.731 1.00 4.67 H new ATOM 275 N SER A 21 -12.084 -7.514 5.957 1.00 1.75 N ATOM 276 CA SER A 21 -12.144 -8.287 4.714 1.00 1.96 C ATOM 277 C SER A 21 -11.648 -7.457 3.520 1.00 1.96 C ATOM 278 O SER A 21 -11.897 -7.809 2.365 1.00 2.67 O ATOM 279 CB SER A 21 -13.578 -8.773 4.465 1.00 2.65 C ATOM 280 OG SER A 21 -14.440 -7.695 4.134 1.00 3.14 O ATOM 0 H SER A 21 -12.902 -6.928 6.128 1.00 1.75 H new ATOM 0 HA SER A 21 -11.488 -9.151 4.819 1.00 1.96 H new ATOM 0 HB2 SER A 21 -13.581 -9.504 3.657 1.00 2.65 H new ATOM 0 HB3 SER A 21 -13.952 -9.280 5.355 1.00 2.65 H new ATOM 0 HG SER A 21 -15.346 -8.036 3.979 1.00 3.14 H new ATOM 286 N ASN A 22 -10.948 -6.354 3.812 1.00 1.45 N ATOM 287 CA ASN A 22 -10.415 -5.466 2.779 1.00 1.59 C ATOM 288 C ASN A 22 -9.716 -4.265 3.421 1.00 1.50 C ATOM 289 O ASN A 22 -10.212 -3.137 3.350 1.00 1.99 O ATOM 290 CB ASN A 22 -11.544 -4.984 1.855 1.00 2.13 C ATOM 291 CG ASN A 22 -11.148 -4.997 0.390 1.00 2.62 C ATOM 292 OD1 ASN A 22 -11.227 -3.977 -0.292 1.00 3.11 O ATOM 293 ND2 ASN A 22 -10.724 -6.154 -0.103 1.00 3.14 N ATOM 0 H ASN A 22 -10.738 -6.056 4.765 1.00 1.45 H new ATOM 0 HA ASN A 22 -9.688 -6.022 2.186 1.00 1.59 H new ATOM 0 HB2 ASN A 22 -12.419 -5.618 1.996 1.00 2.13 H new ATOM 0 HB3 ASN A 22 -11.834 -3.973 2.140 1.00 2.13 H new ATOM 0 HD21 ASN A 22 -10.448 -6.221 -1.083 1.00 3.14 H new ATOM 0 HD22 ASN A 22 -10.674 -6.977 0.498 1.00 3.14 H new ATOM 300 N VAL A 23 -8.573 -4.508 4.065 1.00 1.22 N ATOM 301 CA VAL A 23 -7.830 -3.433 4.728 1.00 1.33 C ATOM 302 C VAL A 23 -6.939 -2.692 3.742 1.00 1.18 C ATOM 303 O VAL A 23 -6.102 -3.296 3.066 1.00 1.44 O ATOM 304 CB VAL A 23 -6.964 -3.942 5.904 1.00 1.53 C ATOM 305 CG1 VAL A 23 -7.826 -4.210 7.127 1.00 1.78 C ATOM 306 CG2 VAL A 23 -6.179 -5.185 5.512 1.00 1.50 C ATOM 0 H VAL A 23 -8.144 -5.430 4.142 1.00 1.22 H new ATOM 0 HA VAL A 23 -8.583 -2.754 5.129 1.00 1.33 H new ATOM 0 HB VAL A 23 -6.246 -3.161 6.155 1.00 1.53 H new ATOM 0 HG11 VAL A 23 -7.198 -4.567 7.943 1.00 1.78 H new ATOM 0 HG12 VAL A 23 -8.325 -3.289 7.429 1.00 1.78 H new ATOM 0 HG13 VAL A 23 -8.574 -4.966 6.887 1.00 1.78 H new ATOM 0 HG21 VAL A 23 -5.580 -5.519 6.359 1.00 1.50 H new ATOM 0 HG22 VAL A 23 -6.871 -5.976 5.222 1.00 1.50 H new ATOM 0 HG23 VAL A 23 -5.523 -4.952 4.673 1.00 1.50 H new ATOM 316 N ILE A 24 -7.129 -1.377 3.664 1.00 0.95 N ATOM 317 CA ILE A 24 -6.350 -0.542 2.764 1.00 0.84 C ATOM 318 C ILE A 24 -4.952 -0.295 3.334 1.00 0.93 C ATOM 319 O ILE A 24 -4.779 0.452 4.299 1.00 1.20 O ATOM 320 CB ILE A 24 -7.070 0.798 2.480 1.00 0.91 C ATOM 321 CG1 ILE A 24 -6.359 1.553 1.356 1.00 0.92 C ATOM 322 CG2 ILE A 24 -7.166 1.657 3.736 1.00 1.14 C ATOM 323 CD1 ILE A 24 -7.242 2.565 0.659 1.00 1.07 C ATOM 0 H ILE A 24 -7.819 -0.869 4.217 1.00 0.95 H new ATOM 0 HA ILE A 24 -6.248 -1.073 1.817 1.00 0.84 H new ATOM 0 HB ILE A 24 -8.088 0.574 2.160 1.00 0.91 H new ATOM 0 HG12 ILE A 24 -5.488 2.064 1.766 1.00 0.92 H new ATOM 0 HG13 ILE A 24 -5.992 0.836 0.622 1.00 0.92 H new ATOM 0 HG21 ILE A 24 -7.677 2.590 3.500 1.00 1.14 H new ATOM 0 HG22 ILE A 24 -7.726 1.120 4.502 1.00 1.14 H new ATOM 0 HG23 ILE A 24 -6.164 1.875 4.105 1.00 1.14 H new ATOM 0 HD11 ILE A 24 -6.674 3.064 -0.127 1.00 1.07 H new ATOM 0 HD12 ILE A 24 -8.101 2.057 0.220 1.00 1.07 H new ATOM 0 HD13 ILE A 24 -7.588 3.304 1.381 1.00 1.07 H new ATOM 335 N LEU A 25 -3.958 -0.951 2.738 1.00 0.83 N ATOM 336 CA LEU A 25 -2.575 -0.827 3.192 1.00 0.96 C ATOM 337 C LEU A 25 -1.810 0.197 2.361 1.00 0.97 C ATOM 338 O LEU A 25 -1.991 0.284 1.146 1.00 0.91 O ATOM 339 CB LEU A 25 -1.870 -2.188 3.128 1.00 1.00 C ATOM 340 CG LEU A 25 -2.723 -3.383 3.562 1.00 1.18 C ATOM 341 CD1 LEU A 25 -1.944 -4.682 3.415 1.00 0.96 C ATOM 342 CD2 LEU A 25 -3.204 -3.207 4.998 1.00 2.07 C ATOM 0 H LEU A 25 -4.085 -1.573 1.940 1.00 0.83 H new ATOM 0 HA LEU A 25 -2.592 -0.481 4.226 1.00 0.96 H new ATOM 0 HB2 LEU A 25 -1.530 -2.356 2.106 1.00 1.00 H new ATOM 0 HB3 LEU A 25 -0.981 -2.149 3.757 1.00 1.00 H new ATOM 0 HG LEU A 25 -3.596 -3.432 2.911 1.00 1.18 H new ATOM 0 HD11 LEU A 25 -2.569 -5.518 3.729 1.00 0.96 H new ATOM 0 HD12 LEU A 25 -1.654 -4.817 2.373 1.00 0.96 H new ATOM 0 HD13 LEU A 25 -1.050 -4.643 4.038 1.00 0.96 H new ATOM 0 HD21 LEU A 25 -3.808 -4.067 5.287 1.00 2.07 H new ATOM 0 HD22 LEU A 25 -2.344 -3.128 5.663 1.00 2.07 H new ATOM 0 HD23 LEU A 25 -3.804 -2.300 5.072 1.00 2.07 H new ATOM 354 N PHE A 26 -0.950 0.964 3.030 1.00 1.12 N ATOM 355 CA PHE A 26 -0.145 1.985 2.362 1.00 1.20 C ATOM 356 C PHE A 26 1.277 1.483 2.128 1.00 1.32 C ATOM 357 O PHE A 26 1.751 0.587 2.827 1.00 1.44 O ATOM 358 CB PHE A 26 -0.111 3.269 3.196 1.00 1.34 C ATOM 359 CG PHE A 26 -1.354 4.112 3.072 1.00 1.39 C ATOM 360 CD1 PHE A 26 -2.611 3.540 3.183 1.00 1.45 C ATOM 361 CD2 PHE A 26 -1.261 5.476 2.848 1.00 1.57 C ATOM 362 CE1 PHE A 26 -3.752 4.312 3.074 1.00 1.65 C ATOM 363 CE2 PHE A 26 -2.398 6.254 2.737 1.00 1.75 C ATOM 364 CZ PHE A 26 -3.645 5.670 2.849 1.00 1.79 C ATOM 0 H PHE A 26 -0.793 0.897 4.036 1.00 1.12 H new ATOM 0 HA PHE A 26 -0.604 2.200 1.397 1.00 1.20 H new ATOM 0 HB2 PHE A 26 0.035 3.006 4.244 1.00 1.34 H new ATOM 0 HB3 PHE A 26 0.751 3.864 2.894 1.00 1.34 H new ATOM 0 HD1 PHE A 26 -2.700 2.478 3.357 1.00 1.45 H new ATOM 0 HD2 PHE A 26 -0.288 5.937 2.759 1.00 1.57 H new ATOM 0 HE1 PHE A 26 -4.726 3.854 3.165 1.00 1.65 H new ATOM 0 HE2 PHE A 26 -2.312 7.316 2.563 1.00 1.75 H new ATOM 0 HZ PHE A 26 -4.535 6.275 2.761 1.00 1.79 H new ATOM 374 N CYS A 27 1.954 2.073 1.145 1.00 1.41 N ATOM 375 CA CYS A 27 3.328 1.690 0.815 1.00 1.61 C ATOM 376 C CYS A 27 4.293 2.079 1.938 1.00 1.74 C ATOM 377 O CYS A 27 3.876 2.509 3.015 1.00 1.77 O ATOM 378 CB CYS A 27 3.761 2.390 -0.480 1.00 1.85 C ATOM 379 SG CYS A 27 3.827 1.326 -1.957 1.00 2.57 S ATOM 0 H CYS A 27 1.574 2.819 0.562 1.00 1.41 H new ATOM 0 HA CYS A 27 3.357 0.608 0.687 1.00 1.61 H new ATOM 0 HB2 CYS A 27 3.073 3.213 -0.676 1.00 1.85 H new ATOM 0 HB3 CYS A 27 4.747 2.828 -0.324 1.00 1.85 H new ATOM 0 HG CYS A 27 2.872 0.446 -1.901 1.00 2.57 H new ATOM 384 N ASP A 28 5.589 1.951 1.660 1.00 1.97 N ATOM 385 CA ASP A 28 6.630 2.313 2.618 1.00 2.26 C ATOM 386 C ASP A 28 7.522 3.431 2.063 1.00 1.98 C ATOM 387 O ASP A 28 8.452 3.883 2.734 1.00 2.42 O ATOM 388 CB ASP A 28 7.480 1.088 2.963 1.00 2.91 C ATOM 389 CG ASP A 28 7.771 0.979 4.448 1.00 3.83 C ATOM 390 OD1 ASP A 28 8.500 1.845 4.978 1.00 4.50 O ATOM 391 OD2 ASP A 28 7.274 0.025 5.081 1.00 4.25 O ATOM 0 H ASP A 28 5.944 1.597 0.772 1.00 1.97 H new ATOM 0 HA ASP A 28 6.145 2.678 3.524 1.00 2.26 H new ATOM 0 HB2 ASP A 28 6.964 0.187 2.631 1.00 2.91 H new ATOM 0 HB3 ASP A 28 8.421 1.137 2.415 1.00 2.91 H new ATOM 396 N MET A 29 7.244 3.863 0.827 1.00 1.83 N ATOM 397 CA MET A 29 8.025 4.910 0.176 1.00 2.30 C ATOM 398 C MET A 29 7.137 5.799 -0.702 1.00 2.71 C ATOM 399 O MET A 29 7.217 7.026 -0.637 1.00 3.26 O ATOM 400 CB MET A 29 9.132 4.263 -0.671 1.00 2.40 C ATOM 401 CG MET A 29 9.879 5.234 -1.574 1.00 2.84 C ATOM 402 SD MET A 29 10.825 6.460 -0.649 1.00 3.41 S ATOM 403 CE MET A 29 11.884 7.117 -1.938 1.00 3.85 C ATOM 0 H MET A 29 6.479 3.499 0.259 1.00 1.83 H new ATOM 0 HA MET A 29 8.471 5.542 0.944 1.00 2.30 H new ATOM 0 HB2 MET A 29 9.848 3.781 -0.005 1.00 2.40 H new ATOM 0 HB3 MET A 29 8.691 3.479 -1.286 1.00 2.40 H new ATOM 0 HG2 MET A 29 10.553 4.675 -2.222 1.00 2.84 H new ATOM 0 HG3 MET A 29 9.165 5.744 -2.221 1.00 2.84 H new ATOM 0 HE1 MET A 29 12.530 7.889 -1.520 1.00 3.85 H new ATOM 0 HE2 MET A 29 12.496 6.315 -2.350 1.00 3.85 H new ATOM 0 HE3 MET A 29 11.270 7.547 -2.729 1.00 3.85 H new ATOM 413 N CYS A 30 6.300 5.166 -1.527 1.00 2.69 N ATOM 414 CA CYS A 30 5.400 5.886 -2.434 1.00 3.19 C ATOM 415 C CYS A 30 4.113 6.335 -1.739 1.00 2.97 C ATOM 416 O CYS A 30 3.506 7.329 -2.137 1.00 3.58 O ATOM 417 CB CYS A 30 5.038 5.009 -3.637 1.00 4.05 C ATOM 418 SG CYS A 30 6.288 3.753 -4.047 1.00 5.06 S ATOM 0 H CYS A 30 6.226 4.150 -1.586 1.00 2.69 H new ATOM 0 HA CYS A 30 5.936 6.775 -2.766 1.00 3.19 H new ATOM 0 HB2 CYS A 30 4.090 4.510 -3.436 1.00 4.05 H new ATOM 0 HB3 CYS A 30 4.884 5.649 -4.506 1.00 4.05 H new ATOM 0 HG CYS A 30 6.434 2.942 -3.042 1.00 5.06 H new ATOM 423 N ASN A 31 3.690 5.578 -0.723 1.00 2.45 N ATOM 424 CA ASN A 31 2.462 5.870 0.017 1.00 2.64 C ATOM 425 C ASN A 31 1.230 5.347 -0.733 1.00 2.09 C ATOM 426 O ASN A 31 0.099 5.711 -0.403 1.00 2.28 O ATOM 427 CB ASN A 31 2.323 7.374 0.283 1.00 3.36 C ATOM 428 CG ASN A 31 1.895 7.673 1.707 1.00 4.18 C ATOM 429 OD1 ASN A 31 0.722 7.926 1.975 1.00 4.78 O ATOM 430 ND2 ASN A 31 2.850 7.643 2.631 1.00 4.65 N ATOM 0 H ASN A 31 4.187 4.751 -0.393 1.00 2.45 H new ATOM 0 HA ASN A 31 2.525 5.356 0.976 1.00 2.64 H new ATOM 0 HB2 ASN A 31 3.275 7.865 0.082 1.00 3.36 H new ATOM 0 HB3 ASN A 31 1.594 7.797 -0.409 1.00 3.36 H new ATOM 0 HD21 ASN A 31 2.622 7.834 3.607 1.00 4.65 H new ATOM 0 HD22 ASN A 31 3.811 7.428 2.365 1.00 4.65 H new ATOM 437 N LEU A 32 1.449 4.485 -1.737 1.00 1.69 N ATOM 438 CA LEU A 32 0.355 3.918 -2.513 1.00 1.44 C ATOM 439 C LEU A 32 -0.591 3.128 -1.612 1.00 1.30 C ATOM 440 O LEU A 32 -0.152 2.281 -0.830 1.00 1.46 O ATOM 441 CB LEU A 32 0.908 3.015 -3.618 1.00 1.76 C ATOM 442 CG LEU A 32 -0.003 2.850 -4.835 1.00 1.62 C ATOM 443 CD1 LEU A 32 0.767 3.127 -6.118 1.00 2.10 C ATOM 444 CD2 LEU A 32 -0.606 1.455 -4.860 1.00 2.03 C ATOM 0 H LEU A 32 2.376 4.170 -2.024 1.00 1.69 H new ATOM 0 HA LEU A 32 -0.205 4.734 -2.969 1.00 1.44 H new ATOM 0 HB2 LEU A 32 1.864 3.418 -3.951 1.00 1.76 H new ATOM 0 HB3 LEU A 32 1.107 2.030 -3.196 1.00 1.76 H new ATOM 0 HG LEU A 32 -0.815 3.573 -4.762 1.00 1.62 H new ATOM 0 HD11 LEU A 32 0.103 3.005 -6.974 1.00 2.10 H new ATOM 0 HD12 LEU A 32 1.151 4.147 -6.099 1.00 2.10 H new ATOM 0 HD13 LEU A 32 1.599 2.428 -6.201 1.00 2.10 H new ATOM 0 HD21 LEU A 32 -1.252 1.353 -5.732 1.00 2.03 H new ATOM 0 HD22 LEU A 32 0.192 0.714 -4.911 1.00 2.03 H new ATOM 0 HD23 LEU A 32 -1.191 1.295 -3.954 1.00 2.03 H new ATOM 456 N ALA A 33 -1.887 3.413 -1.718 1.00 1.17 N ATOM 457 CA ALA A 33 -2.886 2.733 -0.902 1.00 1.05 C ATOM 458 C ALA A 33 -3.709 1.747 -1.724 1.00 0.96 C ATOM 459 O ALA A 33 -4.344 2.127 -2.707 1.00 1.10 O ATOM 460 CB ALA A 33 -3.801 3.753 -0.234 1.00 1.13 C ATOM 0 H ALA A 33 -2.268 4.109 -2.360 1.00 1.17 H new ATOM 0 HA ALA A 33 -2.358 2.166 -0.135 1.00 1.05 H new ATOM 0 HB1 ALA A 33 -4.543 3.234 0.373 1.00 1.13 H new ATOM 0 HB2 ALA A 33 -3.209 4.412 0.402 1.00 1.13 H new ATOM 0 HB3 ALA A 33 -4.306 4.344 -0.998 1.00 1.13 H new ATOM 466 N VAL A 34 -3.707 0.479 -1.298 1.00 0.82 N ATOM 467 CA VAL A 34 -4.470 -0.571 -1.974 1.00 0.77 C ATOM 468 C VAL A 34 -4.786 -1.703 -1.003 1.00 0.66 C ATOM 469 O VAL A 34 -3.903 -2.169 -0.280 1.00 0.62 O ATOM 470 CB VAL A 34 -3.723 -1.170 -3.195 1.00 0.80 C ATOM 471 CG1 VAL A 34 -3.478 -0.120 -4.268 1.00 0.95 C ATOM 472 CG2 VAL A 34 -2.410 -1.821 -2.776 1.00 0.76 C ATOM 0 H VAL A 34 -3.183 0.156 -0.485 1.00 0.82 H new ATOM 0 HA VAL A 34 -5.384 -0.098 -2.333 1.00 0.77 H new ATOM 0 HB VAL A 34 -4.366 -1.942 -3.619 1.00 0.80 H new ATOM 0 HG11 VAL A 34 -2.953 -0.574 -5.108 1.00 0.95 H new ATOM 0 HG12 VAL A 34 -4.432 0.280 -4.610 1.00 0.95 H new ATOM 0 HG13 VAL A 34 -2.873 0.687 -3.856 1.00 0.95 H new ATOM 0 HG21 VAL A 34 -1.911 -2.231 -3.654 1.00 0.76 H new ATOM 0 HG22 VAL A 34 -1.767 -1.075 -2.308 1.00 0.76 H new ATOM 0 HG23 VAL A 34 -2.612 -2.623 -2.066 1.00 0.76 H new ATOM 482 N HIS A 35 -6.034 -2.160 -0.997 1.00 0.69 N ATOM 483 CA HIS A 35 -6.421 -3.257 -0.113 1.00 0.66 C ATOM 484 C HIS A 35 -5.646 -4.520 -0.482 1.00 0.59 C ATOM 485 O HIS A 35 -5.570 -4.886 -1.657 1.00 0.67 O ATOM 486 CB HIS A 35 -7.927 -3.544 -0.187 1.00 0.77 C ATOM 487 CG HIS A 35 -8.800 -2.345 0.025 1.00 0.89 C ATOM 488 ND1 HIS A 35 -9.457 -1.748 -1.022 1.00 1.32 N ATOM 489 CD2 HIS A 35 -9.108 -1.690 1.169 1.00 1.22 C ATOM 490 CE1 HIS A 35 -10.148 -0.752 -0.498 1.00 1.55 C ATOM 491 NE2 HIS A 35 -9.968 -0.677 0.829 1.00 1.49 N ATOM 0 H HIS A 35 -6.785 -1.796 -1.583 1.00 0.69 H new ATOM 0 HA HIS A 35 -6.183 -2.957 0.907 1.00 0.66 H new ATOM 0 HB2 HIS A 35 -8.154 -3.975 -1.162 1.00 0.77 H new ATOM 0 HB3 HIS A 35 -8.178 -4.297 0.561 1.00 0.77 H new ATOM 0 HD2 HIS A 35 -8.746 -1.921 2.160 1.00 1.22 H new ATOM 0 HE1 HIS A 35 -10.778 -0.083 -1.066 1.00 1.55 H new ATOM 0 HE2 HIS A 35 -10.389 0.002 1.463 1.00 1.49 H new ATOM 499 N GLN A 36 -5.071 -5.180 0.521 1.00 0.62 N ATOM 500 CA GLN A 36 -4.299 -6.408 0.290 1.00 0.70 C ATOM 501 C GLN A 36 -5.147 -7.495 -0.382 1.00 0.75 C ATOM 502 O GLN A 36 -4.607 -8.400 -1.016 1.00 0.89 O ATOM 503 CB GLN A 36 -3.710 -6.947 1.601 1.00 0.86 C ATOM 504 CG GLN A 36 -4.675 -6.926 2.780 1.00 0.88 C ATOM 505 CD GLN A 36 -5.158 -8.309 3.180 1.00 0.98 C ATOM 506 OE1 GLN A 36 -4.763 -9.318 2.595 1.00 1.59 O ATOM 507 NE2 GLN A 36 -6.017 -8.359 4.190 1.00 0.99 N ATOM 0 H GLN A 36 -5.122 -4.891 1.498 1.00 0.62 H new ATOM 0 HA GLN A 36 -3.483 -6.145 -0.383 1.00 0.70 H new ATOM 0 HB2 GLN A 36 -3.374 -7.971 1.440 1.00 0.86 H new ATOM 0 HB3 GLN A 36 -2.829 -6.359 1.858 1.00 0.86 H new ATOM 0 HG2 GLN A 36 -4.186 -6.458 3.634 1.00 0.88 H new ATOM 0 HG3 GLN A 36 -5.535 -6.307 2.527 1.00 0.88 H new ATOM 0 HE21 GLN A 36 -6.318 -7.498 4.647 1.00 0.99 H new ATOM 0 HE22 GLN A 36 -6.376 -9.258 4.510 1.00 0.99 H new ATOM 516 N GLU A 37 -6.474 -7.387 -0.268 1.00 0.74 N ATOM 517 CA GLU A 37 -7.383 -8.349 -0.893 1.00 0.87 C ATOM 518 C GLU A 37 -7.724 -7.895 -2.307 1.00 0.92 C ATOM 519 O GLU A 37 -8.093 -8.697 -3.165 1.00 1.09 O ATOM 520 CB GLU A 37 -8.660 -8.504 -0.065 1.00 0.93 C ATOM 521 CG GLU A 37 -8.807 -9.877 0.577 1.00 1.48 C ATOM 522 CD GLU A 37 -9.475 -9.822 1.939 1.00 1.94 C ATOM 523 OE1 GLU A 37 -8.915 -9.174 2.851 1.00 2.59 O ATOM 524 OE2 GLU A 37 -10.556 -10.428 2.094 1.00 2.46 O ATOM 0 H GLU A 37 -6.941 -6.643 0.251 1.00 0.74 H new ATOM 0 HA GLU A 37 -6.886 -9.318 -0.939 1.00 0.87 H new ATOM 0 HB2 GLU A 37 -8.671 -7.744 0.716 1.00 0.93 H new ATOM 0 HB3 GLU A 37 -9.523 -8.317 -0.704 1.00 0.93 H new ATOM 0 HG2 GLU A 37 -9.389 -10.521 -0.082 1.00 1.48 H new ATOM 0 HG3 GLU A 37 -7.822 -10.333 0.679 1.00 1.48 H new ATOM 531 N CYS A 38 -7.586 -6.592 -2.530 1.00 0.83 N ATOM 532 CA CYS A 38 -7.856 -5.983 -3.813 1.00 0.95 C ATOM 533 C CYS A 38 -6.717 -6.277 -4.777 1.00 1.02 C ATOM 534 O CYS A 38 -6.938 -6.643 -5.930 1.00 1.19 O ATOM 535 CB CYS A 38 -7.994 -4.475 -3.625 1.00 0.94 C ATOM 536 SG CYS A 38 -9.642 -3.807 -4.011 1.00 1.48 S ATOM 0 H CYS A 38 -7.281 -5.931 -1.816 1.00 0.83 H new ATOM 0 HA CYS A 38 -8.779 -6.391 -4.225 1.00 0.95 H new ATOM 0 HB2 CYS A 38 -7.750 -4.228 -2.592 1.00 0.94 H new ATOM 0 HB3 CYS A 38 -7.258 -3.975 -4.255 1.00 0.94 H new ATOM 0 HG CYS A 38 -9.988 -2.949 -3.097 1.00 1.48 H new ATOM 541 N TYR A 39 -5.491 -6.109 -4.284 1.00 0.92 N ATOM 542 CA TYR A 39 -4.303 -6.349 -5.090 1.00 1.03 C ATOM 543 C TYR A 39 -4.046 -7.847 -5.283 1.00 1.18 C ATOM 544 O TYR A 39 -3.454 -8.257 -6.283 1.00 1.37 O ATOM 545 CB TYR A 39 -3.080 -5.683 -4.451 1.00 0.96 C ATOM 546 CG TYR A 39 -1.995 -5.320 -5.445 1.00 1.12 C ATOM 547 CD1 TYR A 39 -1.023 -6.244 -5.811 1.00 1.68 C ATOM 548 CD2 TYR A 39 -1.945 -4.055 -6.016 1.00 1.53 C ATOM 549 CE1 TYR A 39 -0.031 -5.914 -6.716 1.00 1.87 C ATOM 550 CE2 TYR A 39 -0.958 -3.718 -6.923 1.00 1.72 C ATOM 551 CZ TYR A 39 -0.003 -4.651 -7.269 1.00 1.59 C ATOM 552 OH TYR A 39 0.984 -4.320 -8.172 1.00 1.87 O ATOM 0 H TYR A 39 -5.298 -5.807 -3.329 1.00 0.92 H new ATOM 0 HA TYR A 39 -4.477 -5.909 -6.072 1.00 1.03 H new ATOM 0 HB2 TYR A 39 -3.400 -4.781 -3.930 1.00 0.96 H new ATOM 0 HB3 TYR A 39 -2.663 -6.354 -3.700 1.00 0.96 H new ATOM 0 HD1 TYR A 39 -1.043 -7.235 -5.382 1.00 1.68 H new ATOM 0 HD2 TYR A 39 -2.691 -3.322 -5.747 1.00 1.53 H new ATOM 0 HE1 TYR A 39 0.719 -6.642 -6.989 1.00 1.87 H new ATOM 0 HE2 TYR A 39 -0.935 -2.730 -7.358 1.00 1.72 H new ATOM 0 HH TYR A 39 0.860 -3.394 -8.467 1.00 1.87 H new ATOM 562 N GLY A 40 -4.487 -8.658 -4.319 1.00 1.18 N ATOM 563 CA GLY A 40 -4.291 -10.096 -4.400 1.00 1.43 C ATOM 564 C GLY A 40 -3.148 -10.583 -3.523 1.00 1.35 C ATOM 565 O GLY A 40 -2.511 -11.592 -3.829 1.00 1.68 O ATOM 0 H GLY A 40 -4.977 -8.341 -3.482 1.00 1.18 H new ATOM 0 HA2 GLY A 40 -5.211 -10.601 -4.105 1.00 1.43 H new ATOM 0 HA3 GLY A 40 -4.093 -10.374 -5.435 1.00 1.43 H new ATOM 569 N VAL A 41 -2.893 -9.867 -2.427 1.00 1.19 N ATOM 570 CA VAL A 41 -1.828 -10.227 -1.498 1.00 1.17 C ATOM 571 C VAL A 41 -2.339 -11.232 -0.462 1.00 1.34 C ATOM 572 O VAL A 41 -3.448 -11.084 0.054 1.00 1.45 O ATOM 573 CB VAL A 41 -1.275 -8.982 -0.771 1.00 1.07 C ATOM 574 CG1 VAL A 41 -0.041 -9.338 0.045 1.00 1.22 C ATOM 575 CG2 VAL A 41 -0.961 -7.873 -1.768 1.00 1.28 C ATOM 0 H VAL A 41 -3.414 -9.031 -2.163 1.00 1.19 H new ATOM 0 HA VAL A 41 -1.024 -10.679 -2.079 1.00 1.17 H new ATOM 0 HB VAL A 41 -2.041 -8.619 -0.086 1.00 1.07 H new ATOM 0 HG11 VAL A 41 0.332 -8.446 0.549 1.00 1.22 H new ATOM 0 HG12 VAL A 41 -0.301 -10.092 0.788 1.00 1.22 H new ATOM 0 HG13 VAL A 41 0.731 -9.731 -0.616 1.00 1.22 H new ATOM 0 HG21 VAL A 41 -0.573 -7.005 -1.236 1.00 1.28 H new ATOM 0 HG22 VAL A 41 -0.215 -8.225 -2.481 1.00 1.28 H new ATOM 0 HG23 VAL A 41 -1.870 -7.595 -2.301 1.00 1.28 H new ATOM 585 N PRO A 42 -1.538 -12.273 -0.146 1.00 1.57 N ATOM 586 CA PRO A 42 -1.925 -13.300 0.829 1.00 1.85 C ATOM 587 C PRO A 42 -2.345 -12.705 2.174 1.00 1.54 C ATOM 588 O PRO A 42 -3.478 -12.902 2.618 1.00 1.66 O ATOM 589 CB PRO A 42 -0.660 -14.154 0.980 1.00 2.31 C ATOM 590 CG PRO A 42 0.102 -13.938 -0.282 1.00 2.31 C ATOM 591 CD PRO A 42 -0.200 -12.530 -0.716 1.00 1.78 C ATOM 0 HA PRO A 42 -2.793 -13.867 0.494 1.00 1.85 H new ATOM 0 HB2 PRO A 42 -0.079 -13.848 1.850 1.00 2.31 H new ATOM 0 HB3 PRO A 42 -0.908 -15.207 1.116 1.00 2.31 H new ATOM 0 HG2 PRO A 42 1.171 -14.075 -0.120 1.00 2.31 H new ATOM 0 HG3 PRO A 42 -0.199 -14.654 -1.046 1.00 2.31 H new ATOM 0 HD2 PRO A 42 0.540 -11.826 -0.336 1.00 1.78 H new ATOM 0 HD3 PRO A 42 -0.202 -12.436 -1.802 1.00 1.78 H new ATOM 599 N TYR A 43 -1.430 -11.980 2.820 1.00 1.33 N ATOM 600 CA TYR A 43 -1.707 -11.361 4.109 1.00 1.25 C ATOM 601 C TYR A 43 -0.807 -10.144 4.337 1.00 1.39 C ATOM 602 O TYR A 43 0.205 -9.973 3.652 1.00 1.72 O ATOM 603 CB TYR A 43 -1.508 -12.385 5.230 1.00 1.44 C ATOM 604 CG TYR A 43 -2.149 -11.981 6.535 1.00 1.93 C ATOM 605 CD1 TYR A 43 -3.514 -12.124 6.725 1.00 2.76 C ATOM 606 CD2 TYR A 43 -1.391 -11.450 7.566 1.00 2.52 C ATOM 607 CE1 TYR A 43 -4.109 -11.748 7.914 1.00 3.65 C ATOM 608 CE2 TYR A 43 -1.977 -11.072 8.758 1.00 3.43 C ATOM 609 CZ TYR A 43 -3.337 -11.223 8.927 1.00 3.86 C ATOM 610 OH TYR A 43 -3.926 -10.845 10.111 1.00 4.92 O ATOM 0 H TYR A 43 -0.489 -11.809 2.467 1.00 1.33 H new ATOM 0 HA TYR A 43 -2.742 -11.020 4.114 1.00 1.25 H new ATOM 0 HB2 TYR A 43 -1.920 -13.343 4.913 1.00 1.44 H new ATOM 0 HB3 TYR A 43 -0.440 -12.534 5.390 1.00 1.44 H new ATOM 0 HD1 TYR A 43 -4.122 -12.535 5.932 1.00 2.76 H new ATOM 0 HD2 TYR A 43 -0.326 -11.330 7.436 1.00 2.52 H new ATOM 0 HE1 TYR A 43 -5.174 -11.865 8.049 1.00 3.65 H new ATOM 0 HE2 TYR A 43 -1.373 -10.660 9.553 1.00 3.43 H new ATOM 0 HH TYR A 43 -3.242 -10.496 10.720 1.00 4.92 H new ATOM 620 N ILE A 44 -1.180 -9.303 5.306 1.00 1.56 N ATOM 621 CA ILE A 44 -0.407 -8.102 5.628 1.00 1.89 C ATOM 622 C ILE A 44 0.996 -8.474 6.117 1.00 2.05 C ATOM 623 O ILE A 44 1.145 -9.293 7.025 1.00 2.28 O ATOM 624 CB ILE A 44 -1.104 -7.241 6.710 1.00 2.26 C ATOM 625 CG1 ILE A 44 -2.579 -7.004 6.355 1.00 2.82 C ATOM 626 CG2 ILE A 44 -0.377 -5.912 6.875 1.00 2.63 C ATOM 627 CD1 ILE A 44 -3.536 -7.320 7.486 1.00 3.46 C ATOM 0 H ILE A 44 -2.013 -9.433 5.881 1.00 1.56 H new ATOM 0 HA ILE A 44 -0.336 -7.519 4.710 1.00 1.89 H new ATOM 0 HB ILE A 44 -1.066 -7.782 7.655 1.00 2.26 H new ATOM 0 HG12 ILE A 44 -2.710 -5.963 6.060 1.00 2.82 H new ATOM 0 HG13 ILE A 44 -2.838 -7.615 5.490 1.00 2.82 H new ATOM 0 HG21 ILE A 44 -0.877 -5.316 7.639 1.00 2.63 H new ATOM 0 HG22 ILE A 44 0.654 -6.096 7.176 1.00 2.63 H new ATOM 0 HG23 ILE A 44 -0.387 -5.372 5.928 1.00 2.63 H new ATOM 0 HD11 ILE A 44 -4.559 -7.129 7.161 1.00 3.46 H new ATOM 0 HD12 ILE A 44 -3.434 -8.368 7.766 1.00 3.46 H new ATOM 0 HD13 ILE A 44 -3.304 -6.691 8.345 1.00 3.46 H new ATOM 639 N PRO A 45 2.046 -7.872 5.512 1.00 2.07 N ATOM 640 CA PRO A 45 3.446 -8.138 5.882 1.00 2.37 C ATOM 641 C PRO A 45 3.741 -7.826 7.353 1.00 2.75 C ATOM 642 O PRO A 45 2.880 -7.320 8.076 1.00 2.88 O ATOM 643 CB PRO A 45 4.248 -7.202 4.968 1.00 2.32 C ATOM 644 CG PRO A 45 3.334 -6.901 3.831 1.00 2.13 C ATOM 645 CD PRO A 45 1.952 -6.889 4.416 1.00 1.97 C ATOM 0 HA PRO A 45 3.696 -9.192 5.762 1.00 2.37 H new ATOM 0 HB2 PRO A 45 4.539 -6.292 5.492 1.00 2.32 H new ATOM 0 HB3 PRO A 45 5.165 -7.678 4.622 1.00 2.32 H new ATOM 0 HG2 PRO A 45 3.576 -5.940 3.378 1.00 2.13 H new ATOM 0 HG3 PRO A 45 3.422 -7.654 3.048 1.00 2.13 H new ATOM 0 HD2 PRO A 45 1.678 -5.900 4.783 1.00 1.97 H new ATOM 0 HD3 PRO A 45 1.200 -7.175 3.681 1.00 1.97 H new ATOM 653 N GLU A 46 4.966 -8.138 7.784 1.00 3.10 N ATOM 654 CA GLU A 46 5.391 -7.903 9.167 1.00 3.50 C ATOM 655 C GLU A 46 5.250 -6.430 9.567 1.00 3.03 C ATOM 656 O GLU A 46 4.937 -6.125 10.720 1.00 3.32 O ATOM 657 CB GLU A 46 6.842 -8.368 9.371 1.00 3.94 C ATOM 658 CG GLU A 46 7.856 -7.686 8.452 1.00 4.72 C ATOM 659 CD GLU A 46 8.232 -8.522 7.238 1.00 5.19 C ATOM 660 OE1 GLU A 46 7.380 -9.295 6.750 1.00 5.53 O ATOM 661 OE2 GLU A 46 9.385 -8.399 6.772 1.00 5.58 O ATOM 0 H GLU A 46 5.684 -8.556 7.192 1.00 3.10 H new ATOM 0 HA GLU A 46 4.733 -8.486 9.811 1.00 3.50 H new ATOM 0 HB2 GLU A 46 7.128 -8.185 10.407 1.00 3.94 H new ATOM 0 HB3 GLU A 46 6.892 -9.445 9.212 1.00 3.94 H new ATOM 0 HG2 GLU A 46 7.446 -6.734 8.115 1.00 4.72 H new ATOM 0 HG3 GLU A 46 8.758 -7.461 9.022 1.00 4.72 H new ATOM 668 N GLY A 47 5.479 -5.523 8.612 1.00 2.57 N ATOM 669 CA GLY A 47 5.368 -4.100 8.892 1.00 2.25 C ATOM 670 C GLY A 47 4.287 -3.430 8.063 1.00 1.99 C ATOM 671 O GLY A 47 3.103 -3.513 8.394 1.00 2.73 O ATOM 0 H GLY A 47 5.739 -5.751 7.652 1.00 2.57 H new ATOM 0 HA2 GLY A 47 5.152 -3.957 9.951 1.00 2.25 H new ATOM 0 HA3 GLY A 47 6.325 -3.618 8.694 1.00 2.25 H new ATOM 675 N GLN A 48 4.697 -2.769 6.981 1.00 1.64 N ATOM 676 CA GLN A 48 3.758 -2.085 6.096 1.00 2.18 C ATOM 677 C GLN A 48 3.686 -2.790 4.734 1.00 1.91 C ATOM 678 O GLN A 48 3.982 -3.982 4.635 1.00 1.93 O ATOM 679 CB GLN A 48 4.174 -0.618 5.917 1.00 2.91 C ATOM 680 CG GLN A 48 4.580 0.073 7.214 1.00 3.68 C ATOM 681 CD GLN A 48 3.974 1.459 7.355 1.00 4.64 C ATOM 682 OE1 GLN A 48 4.686 2.439 7.576 1.00 5.09 O ATOM 683 NE2 GLN A 48 2.654 1.546 7.233 1.00 5.34 N ATOM 0 H GLN A 48 5.674 -2.693 6.697 1.00 1.64 H new ATOM 0 HA GLN A 48 2.768 -2.117 6.550 1.00 2.18 H new ATOM 0 HB2 GLN A 48 5.007 -0.570 5.215 1.00 2.91 H new ATOM 0 HB3 GLN A 48 3.347 -0.068 5.468 1.00 2.91 H new ATOM 0 HG2 GLN A 48 4.272 -0.541 8.060 1.00 3.68 H new ATOM 0 HG3 GLN A 48 5.666 0.150 7.255 1.00 3.68 H new ATOM 0 HE21 GLN A 48 2.102 0.708 7.050 1.00 5.34 H new ATOM 0 HE22 GLN A 48 2.192 2.451 7.322 1.00 5.34 H new ATOM 692 N TRP A 49 3.299 -2.052 3.689 1.00 2.10 N ATOM 693 CA TRP A 49 3.201 -2.615 2.346 1.00 1.86 C ATOM 694 C TRP A 49 4.290 -2.049 1.435 1.00 1.50 C ATOM 695 O TRP A 49 4.637 -0.873 1.527 1.00 1.57 O ATOM 696 CB TRP A 49 1.823 -2.325 1.741 1.00 2.07 C ATOM 697 CG TRP A 49 1.577 -3.058 0.456 1.00 1.66 C ATOM 698 CD1 TRP A 49 1.553 -4.410 0.289 1.00 1.75 C ATOM 699 CD2 TRP A 49 1.336 -2.487 -0.836 1.00 1.32 C ATOM 700 NE1 TRP A 49 1.309 -4.718 -1.028 1.00 1.42 N ATOM 701 CE2 TRP A 49 1.169 -3.556 -1.738 1.00 1.10 C ATOM 702 CE3 TRP A 49 1.238 -1.176 -1.320 1.00 1.49 C ATOM 703 CZ2 TRP A 49 0.916 -3.354 -3.093 1.00 0.99 C ATOM 704 CZ3 TRP A 49 0.986 -0.980 -2.665 1.00 1.52 C ATOM 705 CH2 TRP A 49 0.825 -2.064 -3.537 1.00 1.26 C ATOM 0 H TRP A 49 3.050 -1.065 3.751 1.00 2.10 H new ATOM 0 HA TRP A 49 3.337 -3.693 2.427 1.00 1.86 H new ATOM 0 HB2 TRP A 49 1.052 -2.598 2.461 1.00 2.07 H new ATOM 0 HB3 TRP A 49 1.729 -1.254 1.565 1.00 2.07 H new ATOM 0 HD1 TRP A 49 1.704 -5.134 1.076 1.00 1.75 H new ATOM 0 HE1 TRP A 49 1.243 -5.660 -1.414 1.00 1.42 H new ATOM 0 HE3 TRP A 49 1.357 -0.334 -0.654 1.00 1.49 H new ATOM 0 HZ2 TRP A 49 0.796 -4.187 -3.769 1.00 0.99 H new ATOM 0 HZ3 TRP A 49 0.912 0.026 -3.050 1.00 1.52 H new ATOM 0 HH2 TRP A 49 0.625 -1.877 -4.582 1.00 1.26 H new ATOM 716 N LEU A 50 4.807 -2.893 0.543 1.00 1.29 N ATOM 717 CA LEU A 50 5.837 -2.477 -0.406 1.00 1.10 C ATOM 718 C LEU A 50 5.423 -2.863 -1.821 1.00 1.01 C ATOM 719 O LEU A 50 5.467 -4.041 -2.184 1.00 1.05 O ATOM 720 CB LEU A 50 7.194 -3.118 -0.074 1.00 1.13 C ATOM 721 CG LEU A 50 7.987 -2.461 1.067 1.00 1.37 C ATOM 722 CD1 LEU A 50 8.268 -0.996 0.756 1.00 1.45 C ATOM 723 CD2 LEU A 50 7.248 -2.601 2.393 1.00 2.25 C ATOM 0 H LEU A 50 4.528 -3.871 0.458 1.00 1.29 H new ATOM 0 HA LEU A 50 5.943 -1.395 -0.335 1.00 1.10 H new ATOM 0 HB2 LEU A 50 7.027 -4.164 0.182 1.00 1.13 H new ATOM 0 HB3 LEU A 50 7.810 -3.104 -0.973 1.00 1.13 H new ATOM 0 HG LEU A 50 8.942 -2.978 1.157 1.00 1.37 H new ATOM 0 HD11 LEU A 50 8.830 -0.551 1.577 1.00 1.45 H new ATOM 0 HD12 LEU A 50 8.850 -0.924 -0.163 1.00 1.45 H new ATOM 0 HD13 LEU A 50 7.325 -0.463 0.631 1.00 1.45 H new ATOM 0 HD21 LEU A 50 7.829 -2.128 3.185 1.00 2.25 H new ATOM 0 HD22 LEU A 50 6.274 -2.117 2.319 1.00 2.25 H new ATOM 0 HD23 LEU A 50 7.112 -3.658 2.624 1.00 2.25 H new ATOM 735 N CYS A 51 5.016 -1.872 -2.615 1.00 1.04 N ATOM 736 CA CYS A 51 4.593 -2.113 -3.995 1.00 1.10 C ATOM 737 C CYS A 51 5.684 -2.850 -4.783 1.00 1.15 C ATOM 738 O CYS A 51 6.809 -3.008 -4.305 1.00 1.15 O ATOM 739 CB CYS A 51 4.227 -0.784 -4.678 1.00 1.28 C ATOM 740 SG CYS A 51 5.640 0.328 -4.971 1.00 2.02 S ATOM 0 H CYS A 51 4.970 -0.895 -2.326 1.00 1.04 H new ATOM 0 HA CYS A 51 3.708 -2.749 -3.978 1.00 1.10 H new ATOM 0 HB2 CYS A 51 3.747 -1.001 -5.632 1.00 1.28 H new ATOM 0 HB3 CYS A 51 3.493 -0.264 -4.063 1.00 1.28 H new ATOM 0 HG CYS A 51 5.399 1.487 -4.433 1.00 2.02 H new ATOM 745 N ARG A 52 5.341 -3.317 -5.985 1.00 1.26 N ATOM 746 CA ARG A 52 6.294 -4.057 -6.826 1.00 1.42 C ATOM 747 C ARG A 52 7.582 -3.262 -7.075 1.00 1.50 C ATOM 748 O ARG A 52 8.651 -3.850 -7.234 1.00 1.61 O ATOM 749 CB ARG A 52 5.652 -4.435 -8.166 1.00 1.61 C ATOM 750 CG ARG A 52 6.552 -5.283 -9.056 1.00 1.88 C ATOM 751 CD ARG A 52 6.007 -5.384 -10.473 1.00 2.15 C ATOM 752 NE ARG A 52 6.222 -4.154 -11.235 1.00 2.66 N ATOM 753 CZ ARG A 52 5.525 -3.817 -12.325 1.00 3.21 C ATOM 754 NH1 ARG A 52 4.578 -4.624 -12.797 1.00 3.46 N ATOM 755 NH2 ARG A 52 5.780 -2.674 -12.949 1.00 4.03 N ATOM 0 H ARG A 52 4.417 -3.199 -6.399 1.00 1.26 H new ATOM 0 HA ARG A 52 6.560 -4.964 -6.282 1.00 1.42 H new ATOM 0 HB2 ARG A 52 4.727 -4.979 -7.975 1.00 1.61 H new ATOM 0 HB3 ARG A 52 5.382 -3.524 -8.700 1.00 1.61 H new ATOM 0 HG2 ARG A 52 7.552 -4.850 -9.081 1.00 1.88 H new ATOM 0 HG3 ARG A 52 6.648 -6.282 -8.631 1.00 1.88 H new ATOM 0 HD2 ARG A 52 6.487 -6.217 -10.987 1.00 2.15 H new ATOM 0 HD3 ARG A 52 4.940 -5.605 -10.436 1.00 2.15 H new ATOM 0 HE ARG A 52 6.949 -3.514 -10.915 1.00 2.66 H new ATOM 0 HH11 ARG A 52 4.379 -5.507 -12.327 1.00 3.46 H new ATOM 0 HH12 ARG A 52 4.051 -4.360 -13.629 1.00 3.46 H new ATOM 0 HH21 ARG A 52 6.508 -2.052 -12.597 1.00 4.03 H new ATOM 0 HH22 ARG A 52 5.248 -2.417 -13.781 1.00 4.03 H new ATOM 769 N HIS A 53 7.480 -1.935 -7.083 1.00 1.54 N ATOM 770 CA HIS A 53 8.644 -1.075 -7.288 1.00 1.68 C ATOM 771 C HIS A 53 9.335 -0.820 -5.958 1.00 1.52 C ATOM 772 O HIS A 53 10.540 -0.566 -5.898 1.00 1.58 O ATOM 773 CB HIS A 53 8.227 0.253 -7.925 1.00 1.89 C ATOM 774 CG HIS A 53 8.339 0.262 -9.418 1.00 2.25 C ATOM 775 ND1 HIS A 53 9.079 1.196 -10.110 1.00 2.70 N ATOM 776 CD2 HIS A 53 7.802 -0.558 -10.351 1.00 2.82 C ATOM 777 CE1 HIS A 53 8.993 0.950 -11.405 1.00 3.10 C ATOM 778 NE2 HIS A 53 8.224 -0.109 -11.579 1.00 3.17 N ATOM 0 H HIS A 53 6.603 -1.431 -6.950 1.00 1.54 H new ATOM 0 HA HIS A 53 9.336 -1.579 -7.963 1.00 1.68 H new ATOM 0 HB2 HIS A 53 7.197 0.473 -7.645 1.00 1.89 H new ATOM 0 HB3 HIS A 53 8.846 1.052 -7.518 1.00 1.89 H new ATOM 0 HD2 HIS A 53 7.161 -1.407 -10.165 1.00 2.82 H new ATOM 0 HE1 HIS A 53 9.471 1.519 -12.189 1.00 3.10 H new ATOM 0 HE2 HIS A 53 7.983 -0.526 -12.478 1.00 3.17 H new ATOM 787 N CYS A 54 8.545 -0.895 -4.897 1.00 1.39 N ATOM 788 CA CYS A 54 9.010 -0.682 -3.549 1.00 1.32 C ATOM 789 C CYS A 54 9.906 -1.832 -3.101 1.00 1.19 C ATOM 790 O CYS A 54 11.072 -1.629 -2.764 1.00 1.24 O ATOM 791 CB CYS A 54 7.793 -0.572 -2.639 1.00 1.39 C ATOM 792 SG CYS A 54 7.583 1.043 -1.836 1.00 1.89 S ATOM 0 H CYS A 54 7.550 -1.109 -4.957 1.00 1.39 H new ATOM 0 HA CYS A 54 9.599 0.234 -3.500 1.00 1.32 H new ATOM 0 HB2 CYS A 54 6.899 -0.790 -3.224 1.00 1.39 H new ATOM 0 HB3 CYS A 54 7.864 -1.339 -1.867 1.00 1.39 H new ATOM 0 HG CYS A 54 6.318 1.338 -1.778 1.00 1.89 H new