USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 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 11 GLN : amide:sc= 0.646 K(o=1.9,f=-0.94) USER MOD Set 1.2: A 28 TYR OH : rot 94:sc= 1.22 USER MOD Single : A 13 GLN : amide:sc= -3.25! C(o=-3.2!,f=-5.7!) USER MOD Single : A 17 ASN : amide:sc= -3.54! C(o=-3.5!,f=-11!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= 0.35 K(o=0.35,f=-1.3!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 0:sc= 0.591 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 156:sc= 1.29 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 171:sc= 1.22 (180deg=1.11) USER MOD Single : A 47 CYS SG : rot 75:sc= -0.43 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 160 N GLN A 11 -0.688 -1.314 -4.143 1.00 0.00 N ATOM 161 CA GLN A 11 0.087 -0.352 -3.380 1.00 0.00 C ATOM 162 C GLN A 11 -0.843 0.459 -2.491 1.00 0.00 C ATOM 163 O GLN A 11 -1.852 0.990 -2.943 1.00 0.00 O ATOM 164 CB GLN A 11 0.888 0.579 -4.285 1.00 0.00 C ATOM 165 CG GLN A 11 2.033 -0.088 -5.015 1.00 0.00 C ATOM 166 CD GLN A 11 1.652 -0.668 -6.367 1.00 0.00 C ATOM 167 OE1 GLN A 11 0.519 -1.083 -6.604 1.00 0.00 O ATOM 168 NE2 GLN A 11 2.627 -0.714 -7.269 1.00 0.00 N ATOM 0 HA GLN A 11 0.799 -0.904 -2.767 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.214 1.020 -5.019 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.284 1.397 -3.684 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.833 0.639 -5.156 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.434 -0.886 -4.389 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.555 -0.360 -7.036 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.448 -1.103 -8.195 1.00 0.00 H new ATOM 177 N PHE A 12 -0.491 0.522 -1.221 1.00 0.00 N ATOM 178 CA PHE A 12 -1.232 1.265 -0.239 1.00 0.00 C ATOM 179 C PHE A 12 -0.389 2.432 0.238 1.00 0.00 C ATOM 180 O PHE A 12 0.831 2.422 0.121 1.00 0.00 O ATOM 181 CB PHE A 12 -1.628 0.386 0.970 1.00 0.00 C ATOM 182 CG PHE A 12 -2.704 -0.615 0.682 1.00 0.00 C ATOM 183 CD1 PHE A 12 -4.028 -0.238 0.686 1.00 0.00 C ATOM 184 CD2 PHE A 12 -2.389 -1.940 0.448 1.00 0.00 C ATOM 185 CE1 PHE A 12 -5.024 -1.155 0.462 1.00 0.00 C ATOM 186 CE2 PHE A 12 -3.394 -2.877 0.219 1.00 0.00 C ATOM 187 CZ PHE A 12 -4.705 -2.478 0.226 1.00 0.00 C ATOM 0 H PHE A 12 0.331 0.049 -0.845 1.00 0.00 H new ATOM 0 HA PHE A 12 -2.151 1.621 -0.705 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.743 -0.142 1.325 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.959 1.034 1.782 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.287 0.795 0.868 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.355 -2.252 0.443 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -6.058 -0.842 0.470 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.142 -3.911 0.037 1.00 0.00 H new ATOM 0 HZ PHE A 12 -5.489 -3.199 0.047 1.00 0.00 H new ATOM 197 N GLN A 13 -1.047 3.417 0.793 1.00 0.00 N ATOM 198 CA GLN A 13 -0.381 4.542 1.384 1.00 0.00 C ATOM 199 C GLN A 13 -1.023 4.839 2.721 1.00 0.00 C ATOM 200 O GLN A 13 -2.224 4.610 2.911 1.00 0.00 O ATOM 201 CB GLN A 13 -0.429 5.743 0.447 1.00 0.00 C ATOM 202 CG GLN A 13 -1.842 6.211 0.119 1.00 0.00 C ATOM 203 CD GLN A 13 -1.859 7.320 -0.909 1.00 0.00 C ATOM 204 OE1 GLN A 13 -1.944 7.057 -2.113 1.00 0.00 O ATOM 205 NE2 GLN A 13 -1.785 8.560 -0.453 1.00 0.00 N ATOM 0 H GLN A 13 -2.065 3.459 0.846 1.00 0.00 H new ATOM 0 HA GLN A 13 0.672 4.313 1.547 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.121 6.568 0.900 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.084 5.489 -0.481 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.424 5.367 -0.251 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.328 6.558 1.031 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -1.716 8.731 0.550 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.797 9.345 -1.105 1.00 0.00 H new ATOM 214 N VAL A 14 -0.247 5.319 3.644 1.00 0.00 N ATOM 215 CA VAL A 14 -0.767 5.612 4.966 1.00 0.00 C ATOM 216 C VAL A 14 -1.235 7.048 5.000 1.00 0.00 C ATOM 217 O VAL A 14 -0.497 7.967 4.633 1.00 0.00 O ATOM 218 CB VAL A 14 0.270 5.370 6.084 1.00 0.00 C ATOM 219 CG1 VAL A 14 -0.347 5.650 7.457 1.00 0.00 C ATOM 220 CG2 VAL A 14 0.834 3.955 6.021 1.00 0.00 C ATOM 0 H VAL A 14 0.745 5.519 3.518 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.596 4.931 5.156 1.00 0.00 H new ATOM 0 HB VAL A 14 1.098 6.062 5.930 1.00 0.00 H new ATOM 0 HG11 VAL A 14 0.398 5.474 8.233 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.680 6.687 7.502 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.199 4.988 7.615 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.561 3.817 6.821 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.024 3.235 6.138 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.321 3.800 5.058 1.00 0.00 H new ATOM 230 N VAL A 15 -2.488 7.257 5.386 1.00 0.00 N ATOM 231 CA VAL A 15 -3.038 8.588 5.457 1.00 0.00 C ATOM 232 C VAL A 15 -3.337 8.954 6.907 1.00 0.00 C ATOM 233 O VAL A 15 -3.687 8.086 7.720 1.00 0.00 O ATOM 234 CB VAL A 15 -4.327 8.740 4.594 1.00 0.00 C ATOM 235 CG1 VAL A 15 -3.998 8.600 3.109 1.00 0.00 C ATOM 236 CG2 VAL A 15 -5.384 7.723 5.017 1.00 0.00 C ATOM 0 H VAL A 15 -3.136 6.516 5.653 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.291 9.270 5.052 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.735 9.737 4.759 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.910 8.709 2.522 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.286 9.373 2.820 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.563 7.618 2.924 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.275 7.847 4.402 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -4.991 6.715 4.887 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.642 7.880 6.064 1.00 0.00 H new ATOM 246 N VAL A 16 -3.154 10.215 7.230 1.00 0.00 N ATOM 247 CA VAL A 16 -3.376 10.695 8.579 1.00 0.00 C ATOM 248 C VAL A 16 -4.138 12.032 8.522 1.00 0.00 C ATOM 249 O VAL A 16 -3.883 12.860 7.646 1.00 0.00 O ATOM 250 CB VAL A 16 -2.030 10.876 9.331 1.00 0.00 C ATOM 251 CG1 VAL A 16 -1.130 11.863 8.603 1.00 0.00 C ATOM 252 CG2 VAL A 16 -2.255 11.309 10.769 1.00 0.00 C ATOM 0 H VAL A 16 -2.850 10.933 6.572 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.968 9.959 9.124 1.00 0.00 H new ATOM 0 HB VAL A 16 -1.529 9.908 9.350 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.193 11.973 9.149 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -0.923 11.494 7.598 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -1.628 12.830 8.539 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.293 11.427 11.268 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.790 12.258 10.784 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.843 10.553 11.289 1.00 0.00 H new ATOM 262 N ASN A 17 -5.067 12.213 9.442 1.00 0.00 N ATOM 263 CA ASN A 17 -5.857 13.432 9.490 1.00 0.00 C ATOM 264 C ASN A 17 -5.189 14.449 10.444 1.00 0.00 C ATOM 265 O ASN A 17 -4.046 14.234 10.874 1.00 0.00 O ATOM 266 CB ASN A 17 -7.295 13.121 9.911 1.00 0.00 C ATOM 267 CG ASN A 17 -7.431 12.773 11.370 1.00 0.00 C ATOM 268 OD1 ASN A 17 -6.472 12.367 12.029 1.00 0.00 O ATOM 269 ND2 ASN A 17 -8.647 12.886 11.897 1.00 0.00 N ATOM 0 H ASN A 17 -5.294 11.532 10.167 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.899 13.877 8.496 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.924 13.983 9.691 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.670 12.292 9.311 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.806 12.633 12.872 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.421 13.225 11.326 1.00 0.00 H new ATOM 276 N HIS A 18 -5.873 15.533 10.755 1.00 0.00 N ATOM 277 CA HIS A 18 -5.273 16.565 11.576 1.00 0.00 C ATOM 278 C HIS A 18 -5.344 16.207 13.062 1.00 0.00 C ATOM 279 O HIS A 18 -5.009 16.997 13.929 1.00 0.00 O ATOM 280 CB HIS A 18 -5.948 17.912 11.321 1.00 0.00 C ATOM 281 CG HIS A 18 -5.021 19.087 11.412 1.00 0.00 C ATOM 282 ND1 HIS A 18 -4.891 19.880 12.528 1.00 0.00 N ATOM 283 CD2 HIS A 18 -4.164 19.595 10.492 1.00 0.00 C ATOM 284 CE1 HIS A 18 -3.999 20.823 12.303 1.00 0.00 C ATOM 285 NE2 HIS A 18 -3.540 20.669 11.081 1.00 0.00 N ATOM 0 H HIS A 18 -6.830 15.720 10.457 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.221 16.640 11.299 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.402 17.897 10.330 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.756 18.044 12.041 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.003 19.227 9.490 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.697 21.590 13.001 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -2.832 21.255 10.639 1.00 0.00 H new ATOM 294 N GLU A 19 -5.779 14.986 13.327 1.00 0.00 N ATOM 295 CA GLU A 19 -5.898 14.489 14.701 1.00 0.00 C ATOM 296 C GLU A 19 -4.880 13.376 14.931 1.00 0.00 C ATOM 297 O GLU A 19 -4.908 12.682 15.939 1.00 0.00 O ATOM 298 CB GLU A 19 -7.306 13.963 14.965 1.00 0.00 C ATOM 299 CG GLU A 19 -8.379 15.013 14.766 1.00 0.00 C ATOM 300 CD GLU A 19 -9.770 14.483 15.032 1.00 0.00 C ATOM 301 OE1 GLU A 19 -10.371 13.934 14.090 1.00 0.00 O ATOM 302 OE2 GLU A 19 -10.256 14.628 16.168 1.00 0.00 O ATOM 0 H GLU A 19 -6.058 14.314 12.612 1.00 0.00 H new ATOM 0 HA GLU A 19 -5.703 15.312 15.388 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.503 13.121 14.302 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.361 13.585 15.986 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.183 15.857 15.428 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.327 15.390 13.745 1.00 0.00 H new ATOM 309 N GLU A 20 -4.008 13.199 13.935 1.00 0.00 N ATOM 310 CA GLU A 20 -2.928 12.223 13.991 1.00 0.00 C ATOM 311 C GLU A 20 -3.454 10.802 14.192 1.00 0.00 C ATOM 312 O GLU A 20 -2.938 10.023 14.992 1.00 0.00 O ATOM 313 CB GLU A 20 -1.928 12.587 15.103 1.00 0.00 C ATOM 314 CG GLU A 20 -0.589 11.890 14.975 1.00 0.00 C ATOM 315 CD GLU A 20 0.345 12.168 16.139 1.00 0.00 C ATOM 316 OE1 GLU A 20 0.240 11.467 17.167 1.00 0.00 O ATOM 317 OE2 GLU A 20 1.184 13.090 16.042 1.00 0.00 O ATOM 0 H GLU A 20 -4.035 13.733 13.066 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.414 12.250 13.030 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.768 13.665 15.096 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.366 12.336 16.069 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.752 10.815 14.898 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -0.109 12.207 14.049 1.00 0.00 H new ATOM 324 N GLN A 21 -4.508 10.462 13.455 1.00 0.00 N ATOM 325 CA GLN A 21 -4.974 9.089 13.432 1.00 0.00 C ATOM 326 C GLN A 21 -4.628 8.465 12.087 1.00 0.00 C ATOM 327 O GLN A 21 -4.663 9.141 11.045 1.00 0.00 O ATOM 328 CB GLN A 21 -6.482 9.018 13.718 1.00 0.00 C ATOM 329 CG GLN A 21 -7.355 9.506 12.584 1.00 0.00 C ATOM 330 CD GLN A 21 -8.805 9.682 13.010 1.00 0.00 C ATOM 331 OE1 GLN A 21 -9.079 10.024 14.158 1.00 0.00 O ATOM 332 NE2 GLN A 21 -9.707 9.479 12.090 1.00 0.00 N ATOM 0 H GLN A 21 -5.044 11.109 12.877 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.475 8.523 14.218 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -6.748 7.986 13.947 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -6.699 9.609 14.608 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.969 10.456 12.213 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -7.304 8.797 11.758 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.424 9.196 11.152 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -10.695 9.603 12.309 1.00 0.00 H new ATOM 341 N TYR A 22 -4.279 7.183 12.098 1.00 0.00 N ATOM 342 CA TYR A 22 -3.693 6.562 10.921 1.00 0.00 C ATOM 343 C TYR A 22 -4.609 5.507 10.292 1.00 0.00 C ATOM 344 O TYR A 22 -5.319 4.785 11.003 1.00 0.00 O ATOM 345 CB TYR A 22 -2.345 5.927 11.272 1.00 0.00 C ATOM 346 CG TYR A 22 -1.292 6.922 11.718 1.00 0.00 C ATOM 347 CD1 TYR A 22 -0.526 7.625 10.780 1.00 0.00 C ATOM 348 CD2 TYR A 22 -1.069 7.166 13.064 1.00 0.00 C ATOM 349 CE1 TYR A 22 0.436 8.522 11.192 1.00 0.00 C ATOM 350 CE2 TYR A 22 -0.106 8.066 13.480 1.00 0.00 C ATOM 351 CZ TYR A 22 0.642 8.740 12.537 1.00 0.00 C ATOM 352 OH TYR A 22 1.594 9.641 12.931 1.00 0.00 O ATOM 0 H TYR A 22 -4.391 6.562 12.899 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.552 7.354 10.185 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.496 5.194 12.064 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.973 5.385 10.403 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -0.690 7.463 9.725 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.659 6.643 13.802 1.00 0.00 H new ATOM 0 HE1 TYR A 22 1.028 9.053 10.461 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.059 8.240 14.533 1.00 0.00 H new ATOM 0 HH TYR A 22 1.619 9.684 13.910 1.00 0.00 H new ATOM 362 N SER A 23 -4.588 5.451 8.983 1.00 0.00 N ATOM 363 CA SER A 23 -5.294 4.436 8.214 1.00 0.00 C ATOM 364 C SER A 23 -4.580 4.257 6.881 1.00 0.00 C ATOM 365 O SER A 23 -3.653 5.003 6.585 1.00 0.00 O ATOM 366 CB SER A 23 -6.762 4.837 8.018 1.00 0.00 C ATOM 367 OG SER A 23 -7.430 4.971 9.263 1.00 0.00 O ATOM 0 H SER A 23 -4.074 6.116 8.406 1.00 0.00 H new ATOM 0 HA SER A 23 -5.291 3.487 8.750 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.814 5.779 7.472 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.268 4.087 7.410 1.00 0.00 H new ATOM 0 HG SER A 23 -6.805 4.778 9.992 1.00 0.00 H new ATOM 373 N ILE A 24 -5.008 3.298 6.077 1.00 0.00 N ATOM 374 CA ILE A 24 -4.341 3.045 4.809 1.00 0.00 C ATOM 375 C ILE A 24 -5.320 3.210 3.655 1.00 0.00 C ATOM 376 O ILE A 24 -6.516 2.925 3.783 1.00 0.00 O ATOM 377 CB ILE A 24 -3.672 1.644 4.752 1.00 0.00 C ATOM 378 CG1 ILE A 24 -4.721 0.528 4.924 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.589 1.533 5.818 1.00 0.00 C ATOM 380 CD1 ILE A 24 -4.143 -0.865 4.886 1.00 0.00 C ATOM 0 H ILE A 24 -5.802 2.689 6.274 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.543 3.782 4.718 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.209 1.523 3.772 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.237 0.671 5.873 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -5.469 0.622 4.137 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.128 0.546 5.767 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.831 2.297 5.647 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.032 1.676 6.803 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.943 -1.594 5.014 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.652 -1.029 3.927 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.416 -0.979 5.690 1.00 0.00 H new ATOM 392 N TRP A 25 -4.816 3.683 2.536 1.00 0.00 N ATOM 393 CA TRP A 25 -5.648 3.962 1.383 1.00 0.00 C ATOM 394 C TRP A 25 -4.933 3.456 0.127 1.00 0.00 C ATOM 395 O TRP A 25 -3.713 3.589 0.018 1.00 0.00 O ATOM 396 CB TRP A 25 -5.887 5.472 1.308 1.00 0.00 C ATOM 397 CG TRP A 25 -7.019 5.875 0.396 1.00 0.00 C ATOM 398 CD1 TRP A 25 -6.922 6.598 -0.753 1.00 0.00 C ATOM 399 CD2 TRP A 25 -8.417 5.591 0.569 1.00 0.00 C ATOM 400 NE1 TRP A 25 -8.163 6.780 -1.305 1.00 0.00 N ATOM 401 CE2 TRP A 25 -9.096 6.170 -0.507 1.00 0.00 C ATOM 402 CE3 TRP A 25 -9.145 4.888 1.531 1.00 0.00 C ATOM 403 CZ2 TRP A 25 -10.484 6.080 -0.651 1.00 0.00 C ATOM 404 CZ3 TRP A 25 -10.516 4.791 1.387 1.00 0.00 C ATOM 405 CH2 TRP A 25 -11.174 5.390 0.299 1.00 0.00 C ATOM 0 H TRP A 25 -3.826 3.884 2.399 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.611 3.458 1.463 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -6.093 5.846 2.311 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -4.972 5.957 0.968 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -5.999 6.974 -1.170 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -8.360 7.286 -2.168 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -8.646 4.429 2.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -10.991 6.541 -1.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -11.091 4.247 2.122 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -12.247 5.301 0.215 1.00 0.00 H new ATOM 416 N PRO A 26 -5.658 2.833 -0.803 1.00 0.00 N ATOM 417 CA PRO A 26 -5.078 2.382 -2.070 1.00 0.00 C ATOM 418 C PRO A 26 -4.529 3.552 -2.876 1.00 0.00 C ATOM 419 O PRO A 26 -5.218 4.546 -3.060 1.00 0.00 O ATOM 420 CB PRO A 26 -6.246 1.722 -2.805 1.00 0.00 C ATOM 421 CG PRO A 26 -7.264 1.424 -1.739 1.00 0.00 C ATOM 422 CD PRO A 26 -7.089 2.505 -0.704 1.00 0.00 C ATOM 0 HA PRO A 26 -4.238 1.704 -1.918 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -6.656 2.384 -3.567 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -5.928 0.811 -3.312 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -8.274 1.432 -2.148 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.102 0.437 -1.307 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -7.717 3.371 -0.915 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -7.354 2.155 0.294 1.00 0.00 H new ATOM 430 N GLU A 27 -3.298 3.407 -3.342 1.00 0.00 N ATOM 431 CA GLU A 27 -2.602 4.507 -3.997 1.00 0.00 C ATOM 432 C GLU A 27 -3.282 4.906 -5.307 1.00 0.00 C ATOM 433 O GLU A 27 -3.126 6.028 -5.779 1.00 0.00 O ATOM 434 CB GLU A 27 -1.145 4.115 -4.258 1.00 0.00 C ATOM 435 CG GLU A 27 -0.291 5.287 -4.730 1.00 0.00 C ATOM 436 CD GLU A 27 1.109 4.870 -5.110 1.00 0.00 C ATOM 437 OE1 GLU A 27 1.307 4.438 -6.266 1.00 0.00 O ATOM 438 OE2 GLU A 27 2.025 4.973 -4.269 1.00 0.00 O ATOM 0 H GLU A 27 -2.761 2.542 -3.280 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.636 5.370 -3.332 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.715 3.704 -3.345 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.115 3.325 -5.008 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.771 5.759 -5.587 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.241 6.036 -3.940 1.00 0.00 H new ATOM 445 N TYR A 28 -4.017 3.961 -5.884 1.00 0.00 N ATOM 446 CA TYR A 28 -4.728 4.200 -7.143 1.00 0.00 C ATOM 447 C TYR A 28 -5.852 5.217 -6.951 1.00 0.00 C ATOM 448 O TYR A 28 -6.236 5.909 -7.893 1.00 0.00 O ATOM 449 CB TYR A 28 -5.323 2.903 -7.674 1.00 0.00 C ATOM 450 CG TYR A 28 -4.400 1.702 -7.654 1.00 0.00 C ATOM 451 CD1 TYR A 28 -3.337 1.581 -8.548 1.00 0.00 C ATOM 452 CD2 TYR A 28 -4.587 0.693 -6.727 1.00 0.00 C ATOM 453 CE1 TYR A 28 -2.503 0.492 -8.511 1.00 0.00 C ATOM 454 CE2 TYR A 28 -3.747 -0.401 -6.690 1.00 0.00 C ATOM 455 CZ TYR A 28 -2.711 -0.505 -7.580 1.00 0.00 C ATOM 456 OH TYR A 28 -1.878 -1.601 -7.539 1.00 0.00 O ATOM 0 H TYR A 28 -4.138 3.022 -5.503 1.00 0.00 H new ATOM 0 HA TYR A 28 -4.006 4.593 -7.859 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -6.211 2.666 -7.089 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -5.652 3.069 -8.700 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.167 2.356 -9.281 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -5.402 0.762 -6.022 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.684 0.415 -9.211 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.907 -1.178 -5.957 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.163 -1.444 -6.887 1.00 0.00 H new ATOM 466 N LYS A 29 -6.373 5.300 -5.733 1.00 0.00 N ATOM 467 CA LYS A 29 -7.519 6.135 -5.453 1.00 0.00 C ATOM 468 C LYS A 29 -7.104 7.446 -4.808 1.00 0.00 C ATOM 469 O LYS A 29 -6.115 7.507 -4.071 1.00 0.00 O ATOM 470 CB LYS A 29 -8.499 5.400 -4.527 1.00 0.00 C ATOM 471 CG LYS A 29 -9.010 4.086 -5.087 1.00 0.00 C ATOM 472 CD LYS A 29 -10.036 3.447 -4.159 1.00 0.00 C ATOM 473 CE LYS A 29 -10.540 2.130 -4.729 1.00 0.00 C ATOM 474 NZ LYS A 29 -11.571 1.509 -3.847 1.00 0.00 N ATOM 0 H LYS A 29 -6.013 4.794 -4.924 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.006 6.355 -6.403 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.008 5.210 -3.573 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.349 6.052 -4.324 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.459 4.256 -6.066 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.174 3.402 -5.234 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -9.589 3.276 -3.179 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.874 4.129 -4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.962 2.299 -5.720 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.703 1.442 -4.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.892 0.613 -4.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.160 1.325 -2.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.380 2.155 -3.750 1.00 0.00 H new ATOM 488 N GLU A 30 -7.853 8.496 -5.121 1.00 0.00 N ATOM 489 CA GLU A 30 -7.611 9.812 -4.537 1.00 0.00 C ATOM 490 C GLU A 30 -8.016 9.811 -3.069 1.00 0.00 C ATOM 491 O GLU A 30 -9.031 9.207 -2.712 1.00 0.00 O ATOM 492 CB GLU A 30 -8.427 10.864 -5.287 1.00 0.00 C ATOM 493 CG GLU A 30 -8.163 12.285 -4.810 1.00 0.00 C ATOM 494 CD GLU A 30 -6.732 12.707 -5.021 1.00 0.00 C ATOM 495 OE1 GLU A 30 -5.890 12.421 -4.126 1.00 0.00 O ATOM 496 OE2 GLU A 30 -6.421 13.312 -6.059 1.00 0.00 O ATOM 0 H GLU A 30 -8.634 8.463 -5.776 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.550 10.047 -4.617 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -8.201 10.798 -6.351 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.488 10.641 -5.172 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -8.823 12.972 -5.340 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -8.409 12.361 -3.751 1.00 0.00 H new ATOM 503 N ILE A 31 -7.211 10.456 -2.221 1.00 0.00 N ATOM 504 CA ILE A 31 -7.518 10.537 -0.805 1.00 0.00 C ATOM 505 C ILE A 31 -8.745 11.423 -0.566 1.00 0.00 C ATOM 506 O ILE A 31 -8.871 12.471 -1.211 1.00 0.00 O ATOM 507 CB ILE A 31 -6.323 11.154 -0.031 1.00 0.00 C ATOM 508 CG1 ILE A 31 -5.015 10.426 -0.402 1.00 0.00 C ATOM 509 CG2 ILE A 31 -6.550 11.085 1.470 1.00 0.00 C ATOM 510 CD1 ILE A 31 -3.778 11.045 0.228 1.00 0.00 C ATOM 0 H ILE A 31 -6.348 10.925 -2.496 1.00 0.00 H new ATOM 0 HA ILE A 31 -7.717 9.525 -0.452 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.241 12.203 -0.316 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -5.088 9.384 -0.092 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -4.901 10.429 -1.486 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -5.697 11.524 1.988 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -7.454 11.637 1.727 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -6.662 10.044 1.774 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.895 10.483 -0.076 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.681 12.079 -0.102 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.870 11.017 1.314 1.00 0.00 H new ATOM 522 N PRO A 32 -9.663 11.009 0.327 1.00 0.00 N ATOM 523 CA PRO A 32 -10.803 11.839 0.731 1.00 0.00 C ATOM 524 C PRO A 32 -10.325 13.165 1.329 1.00 0.00 C ATOM 525 O PRO A 32 -9.328 13.204 2.055 1.00 0.00 O ATOM 526 CB PRO A 32 -11.514 11.007 1.800 1.00 0.00 C ATOM 527 CG PRO A 32 -10.548 9.940 2.198 1.00 0.00 C ATOM 528 CD PRO A 32 -9.685 9.697 0.991 1.00 0.00 C ATOM 0 HA PRO A 32 -11.449 12.091 -0.110 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -11.789 11.624 2.656 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -12.435 10.574 1.410 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -9.947 10.255 3.051 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -11.070 9.030 2.495 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -8.684 9.370 1.271 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -10.104 8.925 0.345 1.00 0.00 H new ATOM 536 N GLN A 33 -11.059 14.235 1.012 1.00 0.00 N ATOM 537 CA GLN A 33 -10.690 15.556 1.514 1.00 0.00 C ATOM 538 C GLN A 33 -10.899 15.583 3.021 1.00 0.00 C ATOM 539 O GLN A 33 -12.032 15.469 3.509 1.00 0.00 O ATOM 540 CB GLN A 33 -11.520 16.643 0.828 1.00 0.00 C ATOM 541 CG GLN A 33 -11.000 18.052 1.068 1.00 0.00 C ATOM 542 CD GLN A 33 -11.956 19.132 0.580 1.00 0.00 C ATOM 543 OE1 GLN A 33 -12.820 19.592 1.326 1.00 0.00 O ATOM 544 NE2 GLN A 33 -11.807 19.530 -0.677 1.00 0.00 N ATOM 0 H GLN A 33 -11.892 14.213 0.424 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.642 15.754 1.291 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -11.539 16.450 -0.245 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.549 16.580 1.182 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -10.819 18.190 2.134 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.041 18.170 0.564 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -11.076 19.120 -1.259 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -12.423 20.246 -1.062 1.00 0.00 H new ATOM 553 N GLY A 34 -9.800 15.717 3.741 1.00 0.00 N ATOM 554 CA GLY A 34 -9.839 15.661 5.183 1.00 0.00 C ATOM 555 C GLY A 34 -8.658 14.892 5.721 1.00 0.00 C ATOM 556 O GLY A 34 -8.220 15.089 6.852 1.00 0.00 O ATOM 0 H GLY A 34 -8.871 15.865 3.347 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -9.837 16.672 5.591 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -10.766 15.188 5.508 1.00 0.00 H new ATOM 560 N TRP A 35 -8.121 14.024 4.872 1.00 0.00 N ATOM 561 CA TRP A 35 -6.948 13.234 5.235 1.00 0.00 C ATOM 562 C TRP A 35 -5.731 13.740 4.471 1.00 0.00 C ATOM 563 O TRP A 35 -5.864 14.425 3.466 1.00 0.00 O ATOM 564 CB TRP A 35 -7.168 11.745 4.931 1.00 0.00 C ATOM 565 CG TRP A 35 -8.186 11.080 5.806 1.00 0.00 C ATOM 566 CD1 TRP A 35 -9.549 11.129 5.693 1.00 0.00 C ATOM 567 CD2 TRP A 35 -7.907 10.259 6.947 1.00 0.00 C ATOM 568 NE1 TRP A 35 -10.129 10.387 6.686 1.00 0.00 N ATOM 569 CE2 TRP A 35 -9.148 9.846 7.465 1.00 0.00 C ATOM 570 CE3 TRP A 35 -6.735 9.841 7.556 1.00 0.00 C ATOM 571 CZ2 TRP A 35 -9.228 9.024 8.593 1.00 0.00 C ATOM 572 CZ3 TRP A 35 -6.816 9.027 8.667 1.00 0.00 C ATOM 573 CH2 TRP A 35 -8.066 8.636 9.170 1.00 0.00 C ATOM 0 H TRP A 35 -8.476 13.849 3.932 1.00 0.00 H new ATOM 0 HA TRP A 35 -6.781 13.343 6.307 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -7.477 11.641 3.891 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -6.218 11.221 5.036 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -10.088 11.673 4.932 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -11.132 10.259 6.822 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -5.775 10.147 7.168 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -10.182 8.710 8.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -5.912 8.689 9.152 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -8.103 8.005 10.046 1.00 0.00 H new ATOM 584 N ARG A 36 -4.553 13.403 4.953 1.00 0.00 N ATOM 585 CA ARG A 36 -3.315 13.797 4.320 1.00 0.00 C ATOM 586 C ARG A 36 -2.370 12.597 4.252 1.00 0.00 C ATOM 587 O ARG A 36 -2.387 11.736 5.140 1.00 0.00 O ATOM 588 CB ARG A 36 -2.692 14.927 5.113 1.00 0.00 C ATOM 589 CG ARG A 36 -1.374 15.419 4.551 1.00 0.00 C ATOM 590 CD ARG A 36 -0.821 16.572 5.367 1.00 0.00 C ATOM 591 NE ARG A 36 -0.653 16.228 6.775 1.00 0.00 N ATOM 592 CZ ARG A 36 0.521 16.242 7.436 1.00 0.00 C ATOM 593 NH1 ARG A 36 1.637 16.481 6.741 1.00 0.00 N ATOM 594 NH2 ARG A 36 0.565 16.011 8.728 1.00 0.00 N ATOM 0 H ARG A 36 -4.428 12.846 5.798 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.506 14.142 3.304 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.393 15.761 5.151 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.536 14.595 6.139 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.654 14.601 4.539 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -1.513 15.736 3.518 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.140 16.878 4.954 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.491 17.427 5.282 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.486 15.957 7.298 1.00 0.00 H new ATOM 0 HH11 ARG A 36 1.586 16.647 5.736 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.540 16.498 7.216 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.295 15.818 9.241 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.459 16.024 9.218 1.00 0.00 H new ATOM 608 N ALA A 37 -1.587 12.536 3.200 1.00 0.00 N ATOM 609 CA ALA A 37 -0.670 11.423 3.016 1.00 0.00 C ATOM 610 C ALA A 37 0.499 11.531 3.983 1.00 0.00 C ATOM 611 O ALA A 37 1.064 12.616 4.185 1.00 0.00 O ATOM 612 CB ALA A 37 -0.170 11.394 1.585 1.00 0.00 C ATOM 0 H ALA A 37 -1.562 13.237 2.460 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.201 10.494 3.222 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.516 10.557 1.456 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.015 11.278 0.907 1.00 0.00 H new ATOM 0 HB3 ALA A 37 0.349 12.326 1.362 1.00 0.00 H new ATOM 618 N ALA A 38 0.847 10.430 4.595 1.00 0.00 N ATOM 619 CA ALA A 38 1.896 10.414 5.615 1.00 0.00 C ATOM 620 C ALA A 38 3.262 10.104 5.013 1.00 0.00 C ATOM 621 O ALA A 38 4.208 9.803 5.745 1.00 0.00 O ATOM 622 CB ALA A 38 1.557 9.405 6.694 1.00 0.00 C ATOM 0 H ALA A 38 0.424 9.520 4.413 1.00 0.00 H new ATOM 0 HA ALA A 38 1.948 11.410 6.056 1.00 0.00 H new ATOM 0 HB1 ALA A 38 2.344 9.401 7.448 1.00 0.00 H new ATOM 0 HB2 ALA A 38 0.609 9.675 7.160 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.474 8.413 6.251 1.00 0.00 H new ATOM 628 N GLY A 39 3.373 10.144 3.689 1.00 0.00 N ATOM 629 CA GLY A 39 4.664 9.917 3.042 1.00 0.00 C ATOM 630 C GLY A 39 4.996 8.445 2.860 1.00 0.00 C ATOM 631 O GLY A 39 5.982 8.103 2.213 1.00 0.00 O ATOM 0 H GLY A 39 2.599 10.328 3.050 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.665 10.405 2.068 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.448 10.388 3.635 1.00 0.00 H new ATOM 635 N LYS A 40 4.154 7.578 3.421 1.00 0.00 N ATOM 636 CA LYS A 40 4.428 6.153 3.417 1.00 0.00 C ATOM 637 C LYS A 40 3.527 5.405 2.429 1.00 0.00 C ATOM 638 O LYS A 40 2.316 5.331 2.609 1.00 0.00 O ATOM 639 CB LYS A 40 4.217 5.578 4.830 1.00 0.00 C ATOM 640 CG LYS A 40 4.977 6.326 5.902 1.00 0.00 C ATOM 641 CD LYS A 40 6.479 6.327 5.650 1.00 0.00 C ATOM 642 CE LYS A 40 7.219 7.069 6.743 1.00 0.00 C ATOM 643 NZ LYS A 40 8.671 7.150 6.458 1.00 0.00 N ATOM 0 H LYS A 40 3.282 7.842 3.880 1.00 0.00 H new ATOM 0 HA LYS A 40 5.463 6.017 3.105 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.153 5.599 5.068 1.00 0.00 H new ATOM 0 HB3 LYS A 40 4.525 4.533 4.839 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.618 7.354 5.949 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.774 5.873 6.872 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.841 5.301 5.595 1.00 0.00 H new ATOM 0 HD3 LYS A 40 6.688 6.791 4.686 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.810 8.075 6.843 1.00 0.00 H new ATOM 0 HE3 LYS A 40 7.062 6.565 7.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 9.147 7.664 7.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.065 6.190 6.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.821 7.653 5.560 1.00 0.00 H new ATOM 657 N SER A 41 4.137 4.915 1.368 1.00 0.00 N ATOM 658 CA SER A 41 3.452 4.078 0.390 1.00 0.00 C ATOM 659 C SER A 41 4.190 2.746 0.234 1.00 0.00 C ATOM 660 O SER A 41 5.414 2.685 0.416 1.00 0.00 O ATOM 661 CB SER A 41 3.344 4.802 -0.950 1.00 0.00 C ATOM 662 OG SER A 41 2.688 3.986 -1.903 1.00 0.00 O ATOM 0 H SER A 41 5.120 5.083 1.155 1.00 0.00 H new ATOM 0 HA SER A 41 2.442 3.874 0.744 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.796 5.735 -0.823 1.00 0.00 H new ATOM 0 HB3 SER A 41 4.339 5.064 -1.310 1.00 0.00 H new ATOM 0 HG SER A 41 2.291 4.550 -2.599 1.00 0.00 H new ATOM 668 N GLY A 42 3.456 1.697 -0.052 1.00 0.00 N ATOM 669 CA GLY A 42 4.054 0.380 -0.216 1.00 0.00 C ATOM 670 C GLY A 42 3.015 -0.721 -0.248 1.00 0.00 C ATOM 671 O GLY A 42 1.843 -0.459 -0.468 1.00 0.00 O ATOM 0 H GLY A 42 2.444 1.723 -0.177 1.00 0.00 H new ATOM 0 HA2 GLY A 42 4.632 0.358 -1.140 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.751 0.195 0.601 1.00 0.00 H new ATOM 675 N LEU A 43 3.448 -1.964 -0.060 1.00 0.00 N ATOM 676 CA LEU A 43 2.542 -3.100 -0.080 1.00 0.00 C ATOM 677 C LEU A 43 1.680 -3.126 1.177 1.00 0.00 C ATOM 678 O LEU A 43 1.890 -2.338 2.108 1.00 0.00 O ATOM 679 CB LEU A 43 3.335 -4.420 -0.212 1.00 0.00 C ATOM 680 CG LEU A 43 3.738 -4.816 -1.642 1.00 0.00 C ATOM 681 CD1 LEU A 43 2.507 -4.996 -2.514 1.00 0.00 C ATOM 682 CD2 LEU A 43 4.669 -3.775 -2.260 1.00 0.00 C ATOM 0 H LEU A 43 4.424 -2.207 0.108 1.00 0.00 H new ATOM 0 HA LEU A 43 1.886 -2.997 -0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 43 4.239 -4.341 0.392 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.737 -5.226 0.213 1.00 0.00 H new ATOM 0 HG LEU A 43 4.273 -5.764 -1.586 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.813 -5.276 -3.522 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.876 -5.780 -2.095 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.948 -4.061 -2.551 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.937 -4.081 -3.271 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.163 -2.810 -2.296 1.00 0.00 H new ATOM 0 HD23 LEU A 43 5.572 -3.689 -1.655 1.00 0.00 H new ATOM 694 N LYS A 44 0.723 -4.060 1.220 1.00 0.00 N ATOM 695 CA LYS A 44 -0.205 -4.170 2.322 1.00 0.00 C ATOM 696 C LYS A 44 0.524 -4.412 3.640 1.00 0.00 C ATOM 697 O LYS A 44 0.333 -3.680 4.606 1.00 0.00 O ATOM 698 CB LYS A 44 -1.196 -5.321 2.080 1.00 0.00 C ATOM 699 CG LYS A 44 -2.195 -5.531 3.196 1.00 0.00 C ATOM 700 CD LYS A 44 -2.944 -6.856 3.029 1.00 0.00 C ATOM 701 CE LYS A 44 -3.752 -6.894 1.738 1.00 0.00 C ATOM 702 NZ LYS A 44 -4.985 -6.079 1.820 1.00 0.00 N ATOM 0 H LYS A 44 0.580 -4.754 0.487 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.746 -3.226 2.386 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.739 -5.128 1.155 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.634 -6.243 1.934 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -1.679 -5.521 4.156 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.908 -4.707 3.209 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -2.230 -7.680 3.035 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.610 -7.006 3.879 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -3.135 -6.533 0.915 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.017 -7.926 1.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.500 -6.137 0.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.588 -6.439 2.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.734 -5.088 2.012 1.00 0.00 H new ATOM 716 N LYS A 45 1.368 -5.440 3.644 1.00 0.00 N ATOM 717 CA LYS A 45 2.093 -5.838 4.834 1.00 0.00 C ATOM 718 C LYS A 45 2.931 -4.691 5.402 1.00 0.00 C ATOM 719 O LYS A 45 3.083 -4.543 6.612 1.00 0.00 O ATOM 720 CB LYS A 45 2.987 -7.064 4.541 1.00 0.00 C ATOM 721 CG LYS A 45 4.008 -6.836 3.416 1.00 0.00 C ATOM 722 CD LYS A 45 5.285 -6.166 3.913 1.00 0.00 C ATOM 723 CE LYS A 45 6.241 -5.831 2.774 1.00 0.00 C ATOM 724 NZ LYS A 45 7.450 -5.084 3.218 1.00 0.00 N ATOM 0 H LYS A 45 1.564 -6.014 2.824 1.00 0.00 H new ATOM 0 HA LYS A 45 1.355 -6.110 5.588 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.520 -7.339 5.451 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.352 -7.909 4.276 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.258 -7.793 2.958 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.556 -6.219 2.639 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.029 -5.253 4.450 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.786 -6.824 4.623 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.552 -6.755 2.287 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.711 -5.240 2.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.127 -5.021 2.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.176 -4.126 3.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.892 -5.583 4.016 1.00 0.00 H new ATOM 738 N ASP A 46 3.424 -3.860 4.501 1.00 0.00 N ATOM 739 CA ASP A 46 4.325 -2.785 4.867 1.00 0.00 C ATOM 740 C ASP A 46 3.583 -1.703 5.630 1.00 0.00 C ATOM 741 O ASP A 46 4.075 -1.175 6.621 1.00 0.00 O ATOM 742 CB ASP A 46 4.981 -2.198 3.618 1.00 0.00 C ATOM 743 CG ASP A 46 6.345 -1.616 3.904 1.00 0.00 C ATOM 744 OD1 ASP A 46 7.326 -2.393 3.925 1.00 0.00 O ATOM 745 OD2 ASP A 46 6.448 -0.386 4.090 1.00 0.00 O ATOM 0 H ASP A 46 3.213 -3.911 3.504 1.00 0.00 H new ATOM 0 HA ASP A 46 5.102 -3.191 5.514 1.00 0.00 H new ATOM 0 HB2 ASP A 46 5.072 -2.975 2.859 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.337 -1.422 3.203 1.00 0.00 H new ATOM 750 N CYS A 47 2.380 -1.440 5.175 1.00 0.00 N ATOM 751 CA CYS A 47 1.527 -0.448 5.776 1.00 0.00 C ATOM 752 C CYS A 47 0.970 -0.956 7.103 1.00 0.00 C ATOM 753 O CYS A 47 0.934 -0.238 8.088 1.00 0.00 O ATOM 754 CB CYS A 47 0.405 -0.082 4.812 1.00 0.00 C ATOM 755 SG CYS A 47 0.982 0.541 3.212 1.00 0.00 S ATOM 0 H CYS A 47 1.965 -1.913 4.372 1.00 0.00 H new ATOM 0 HA CYS A 47 2.111 0.449 5.983 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -0.218 -0.961 4.645 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.228 0.673 5.278 1.00 0.00 H new ATOM 0 HG CYS A 47 1.436 -0.447 2.500 1.00 0.00 H new ATOM 761 N LEU A 48 0.562 -2.227 7.110 1.00 0.00 N ATOM 762 CA LEU A 48 0.041 -2.858 8.309 1.00 0.00 C ATOM 763 C LEU A 48 1.072 -2.802 9.431 1.00 0.00 C ATOM 764 O LEU A 48 0.747 -2.411 10.567 1.00 0.00 O ATOM 765 CB LEU A 48 -0.301 -4.323 8.026 1.00 0.00 C ATOM 766 CG LEU A 48 -1.351 -4.530 6.924 1.00 0.00 C ATOM 767 CD1 LEU A 48 -1.600 -6.011 6.704 1.00 0.00 C ATOM 768 CD2 LEU A 48 -2.650 -3.809 7.269 1.00 0.00 C ATOM 0 H LEU A 48 0.586 -2.836 6.292 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.857 -2.321 8.613 1.00 0.00 H new ATOM 0 HB2 LEU A 48 0.612 -4.848 7.744 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.662 -4.783 8.946 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.966 -4.103 5.998 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.346 -6.142 5.920 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.671 -6.496 6.405 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.962 -6.460 7.629 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.378 -3.970 6.474 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.045 -4.199 8.207 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.457 -2.741 7.373 1.00 0.00 H new ATOM 780 N ALA A 49 2.293 -3.169 9.099 1.00 0.00 N ATOM 781 CA ALA A 49 3.416 -3.096 10.025 1.00 0.00 C ATOM 782 C ALA A 49 3.603 -1.671 10.546 1.00 0.00 C ATOM 783 O ALA A 49 3.877 -1.465 11.716 1.00 0.00 O ATOM 784 CB ALA A 49 4.687 -3.593 9.356 1.00 0.00 C ATOM 0 H ALA A 49 2.540 -3.528 8.177 1.00 0.00 H new ATOM 0 HA ALA A 49 3.198 -3.740 10.877 1.00 0.00 H new ATOM 0 HB1 ALA A 49 5.517 -3.532 10.060 1.00 0.00 H new ATOM 0 HB2 ALA A 49 4.552 -4.628 9.042 1.00 0.00 H new ATOM 0 HB3 ALA A 49 4.905 -2.975 8.485 1.00 0.00 H new ATOM 790 N TYR A 50 3.437 -0.698 9.640 1.00 0.00 N ATOM 791 CA TYR A 50 3.554 0.697 10.009 1.00 0.00 C ATOM 792 C TYR A 50 2.468 1.132 10.981 1.00 0.00 C ATOM 793 O TYR A 50 2.718 1.879 11.920 1.00 0.00 O ATOM 794 CB TYR A 50 3.549 1.583 8.755 1.00 0.00 C ATOM 795 CG TYR A 50 3.920 3.032 9.018 1.00 0.00 C ATOM 796 CD1 TYR A 50 5.247 3.403 9.191 1.00 0.00 C ATOM 797 CD2 TYR A 50 2.937 4.035 9.095 1.00 0.00 C ATOM 798 CE1 TYR A 50 5.594 4.721 9.417 1.00 0.00 C ATOM 799 CE2 TYR A 50 3.294 5.353 9.330 1.00 0.00 C ATOM 800 CZ TYR A 50 4.619 5.694 9.482 1.00 0.00 C ATOM 801 OH TYR A 50 4.986 7.001 9.718 1.00 0.00 O ATOM 0 H TYR A 50 3.223 -0.861 8.656 1.00 0.00 H new ATOM 0 HA TYR A 50 4.506 0.817 10.525 1.00 0.00 H new ATOM 0 HB2 TYR A 50 4.245 1.167 8.027 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.558 1.549 8.303 1.00 0.00 H new ATOM 0 HD1 TYR A 50 6.020 2.650 9.148 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.896 3.776 8.970 1.00 0.00 H new ATOM 0 HE1 TYR A 50 6.632 4.990 9.543 1.00 0.00 H new ATOM 0 HE2 TYR A 50 2.531 6.115 9.394 1.00 0.00 H new ATOM 0 HH TYR A 50 4.186 7.567 9.734 1.00 0.00 H new ATOM 811 N ILE A 51 1.246 0.634 10.776 1.00 0.00 N ATOM 812 CA ILE A 51 0.125 1.010 11.646 1.00 0.00 C ATOM 813 C ILE A 51 0.297 0.370 13.016 1.00 0.00 C ATOM 814 O ILE A 51 -0.120 0.926 14.039 1.00 0.00 O ATOM 815 CB ILE A 51 -1.228 0.592 11.041 1.00 0.00 C ATOM 816 CG1 ILE A 51 -1.350 1.014 9.562 1.00 0.00 C ATOM 817 CG2 ILE A 51 -2.382 1.212 11.846 1.00 0.00 C ATOM 818 CD1 ILE A 51 -1.057 2.482 9.317 1.00 0.00 C ATOM 0 H ILE A 51 1.008 -0.019 10.030 1.00 0.00 H new ATOM 0 HA ILE A 51 0.127 2.096 11.744 1.00 0.00 H new ATOM 0 HB ILE A 51 -1.284 -0.495 11.089 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.665 0.412 8.965 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -2.358 0.791 9.212 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -3.334 0.910 11.409 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -2.331 0.868 12.879 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -2.300 2.299 11.821 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.163 2.702 8.255 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -1.758 3.093 9.886 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.039 2.708 9.634 1.00 0.00 H new ATOM 830 N GLU A 52 0.851 -0.815 13.031 1.00 0.00 N ATOM 831 CA GLU A 52 1.180 -1.522 14.251 1.00 0.00 C ATOM 832 C GLU A 52 2.179 -0.731 15.115 1.00 0.00 C ATOM 833 O GLU A 52 2.100 -0.753 16.339 1.00 0.00 O ATOM 834 CB GLU A 52 1.736 -2.896 13.911 1.00 0.00 C ATOM 835 CG GLU A 52 1.988 -3.781 15.113 1.00 0.00 C ATOM 836 CD GLU A 52 2.492 -5.143 14.715 1.00 0.00 C ATOM 837 OE1 GLU A 52 3.701 -5.278 14.456 1.00 0.00 O ATOM 838 OE2 GLU A 52 1.681 -6.089 14.644 1.00 0.00 O ATOM 0 H GLU A 52 1.092 -1.328 12.183 1.00 0.00 H new ATOM 0 HA GLU A 52 0.268 -1.636 14.836 1.00 0.00 H new ATOM 0 HB2 GLU A 52 1.040 -3.401 13.242 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.670 -2.772 13.364 1.00 0.00 H new ATOM 0 HG2 GLU A 52 2.715 -3.303 15.769 1.00 0.00 H new ATOM 0 HG3 GLU A 52 1.066 -3.888 15.684 1.00 0.00 H new ATOM 845 N GLU A 53 3.134 -0.047 14.460 1.00 0.00 N ATOM 846 CA GLU A 53 4.183 0.690 15.162 1.00 0.00 C ATOM 847 C GLU A 53 3.675 1.528 16.348 1.00 0.00 C ATOM 848 O GLU A 53 4.120 1.298 17.468 1.00 0.00 O ATOM 849 CB GLU A 53 4.997 1.577 14.212 1.00 0.00 C ATOM 850 CG GLU A 53 5.676 0.815 13.098 1.00 0.00 C ATOM 851 CD GLU A 53 6.751 -0.127 13.609 1.00 0.00 C ATOM 852 OE1 GLU A 53 7.485 0.245 14.547 1.00 0.00 O ATOM 853 OE2 GLU A 53 6.862 -1.260 13.085 1.00 0.00 O ATOM 0 H GLU A 53 3.195 0.007 13.443 1.00 0.00 H new ATOM 0 HA GLU A 53 4.830 -0.085 15.574 1.00 0.00 H new ATOM 0 HB2 GLU A 53 4.338 2.328 13.777 1.00 0.00 H new ATOM 0 HB3 GLU A 53 5.753 2.112 14.787 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.930 0.244 12.545 1.00 0.00 H new ATOM 0 HG3 GLU A 53 6.120 1.522 12.397 1.00 0.00 H new ATOM 860 N VAL A 54 2.786 2.525 16.185 1.00 0.00 N ATOM 861 CA VAL A 54 2.248 2.949 14.878 1.00 0.00 C ATOM 862 C VAL A 54 3.156 4.037 14.301 1.00 0.00 C ATOM 863 O VAL A 54 3.339 4.158 13.097 1.00 0.00 O ATOM 864 CB VAL A 54 0.817 3.494 15.025 1.00 0.00 C ATOM 865 CG1 VAL A 54 0.725 4.538 16.136 1.00 0.00 C ATOM 866 CG2 VAL A 54 0.330 4.098 13.720 1.00 0.00 C ATOM 0 H VAL A 54 2.416 3.066 16.967 1.00 0.00 H new ATOM 0 HA VAL A 54 2.217 2.088 14.210 1.00 0.00 H new ATOM 0 HB VAL A 54 0.180 2.650 15.289 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -0.300 4.900 16.211 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.021 4.088 17.084 1.00 0.00 H new ATOM 0 HG13 VAL A 54 1.389 5.372 15.908 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -0.684 4.476 13.850 1.00 0.00 H new ATOM 0 HG22 VAL A 54 0.988 4.917 13.430 1.00 0.00 H new ATOM 0 HG23 VAL A 54 0.336 3.335 12.942 1.00 0.00 H new