USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 345 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 118 HIS : no HE2:sc= -3.3 K(o=-6.1,f=-8.2!) USER MOD Set 1.2: A 146 CYS SG : rot 175:sc= -0.15 USER MOD Set 1.3: A 148 ASN : amide:sc= -3.84 K(o=-6.1,f=-12!) USER MOD Set 1.4: A 149 CYS SG : rot -4:sc= 0.619 USER MOD Set 1.5: A 165 CYS SG : rot 22:sc= 0.603 USER MOD Set 2.1: A 132 CYS SG : rot 148:sc= 0.851 USER MOD Set 2.2: A 135 CYS SG : rot 85:sc= -1.24! USER MOD Set 2.3: A 154 HIS : no HD1:sc= -10.1! C(o=-10!,f=-17!) USER MOD Single : A 142 GLN : amide:sc= -0.126 X(o=-0.13,f=-0.03) USER MOD Single : A 150 LYS NZ :NH3+ -134:sc= -1.65 (180deg=-4.4!) USER MOD Single : A 152 THR OG1 : rot 180:sc= -0.539 USER MOD Single : A 153 CYS SG : rot -20:sc= -1.4 USER MOD Single : A 155 SER OG : rot 180:sc= 0 USER MOD Single : A 157 CYS SG : rot 158:sc= -2.8! USER MOD Single : A 159 SER OG : rot 180:sc= 0 USER MOD Single : A 162 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 154 N HIS A 118 92.502 6.991 9.225 1.00 5.19 N ATOM 155 CA HIS A 118 92.389 6.171 8.023 1.00 4.46 C ATOM 156 C HIS A 118 91.009 5.530 7.930 1.00 4.06 C ATOM 157 O HIS A 118 90.524 4.934 8.892 1.00 4.20 O ATOM 158 CB HIS A 118 93.469 5.086 8.017 1.00 4.14 C ATOM 159 CG HIS A 118 94.803 5.567 7.535 1.00 4.36 C ATOM 160 ND1 HIS A 118 95.023 6.887 7.230 1.00 4.82 N ATOM 161 CD2 HIS A 118 95.947 4.869 7.328 1.00 4.24 C ATOM 162 CE1 HIS A 118 96.284 6.965 6.848 1.00 4.97 C ATOM 163 NE2 HIS A 118 96.886 5.767 6.891 1.00 4.60 N ATOM 0 HA HIS A 118 92.529 6.818 7.157 1.00 4.46 H new ATOM 0 HB2 HIS A 118 93.579 4.689 9.026 1.00 4.14 H new ATOM 0 HB3 HIS A 118 93.140 4.262 7.385 1.00 4.14 H new ATOM 0 HD1 HIS A 118 94.350 7.651 7.287 1.00 4.82 H new ATOM 0 HD2 HIS A 118 96.091 3.809 7.479 1.00 4.24 H new ATOM 0 HE1 HIS A 118 96.770 7.879 6.540 1.00 4.97 H new ATOM 171 N ARG A 119 90.378 5.659 6.768 1.00 3.68 N ATOM 172 CA ARG A 119 89.051 5.092 6.552 1.00 3.29 C ATOM 173 C ARG A 119 89.126 3.846 5.674 1.00 2.55 C ATOM 174 O ARG A 119 88.548 2.809 6.003 1.00 2.42 O ATOM 175 CB ARG A 119 88.127 6.130 5.910 1.00 3.40 C ATOM 176 CG ARG A 119 88.582 6.582 4.532 1.00 3.29 C ATOM 177 CD ARG A 119 87.875 7.857 4.101 1.00 3.67 C ATOM 178 NE ARG A 119 86.550 7.587 3.544 1.00 3.86 N ATOM 179 CZ ARG A 119 85.675 8.536 3.223 1.00 4.35 C ATOM 180 NH1 ARG A 119 85.978 9.816 3.400 1.00 4.64 N ATOM 181 NH2 ARG A 119 84.492 8.205 2.723 1.00 4.88 N ATOM 0 H ARG A 119 90.763 6.151 5.962 1.00 3.68 H new ATOM 0 HA ARG A 119 88.644 4.805 7.522 1.00 3.29 H new ATOM 0 HB2 ARG A 119 87.123 5.712 5.833 1.00 3.40 H new ATOM 0 HB3 ARG A 119 88.061 6.999 6.565 1.00 3.40 H new ATOM 0 HG2 ARG A 119 89.659 6.747 4.540 1.00 3.29 H new ATOM 0 HG3 ARG A 119 88.386 5.793 3.806 1.00 3.29 H new ATOM 0 HD2 ARG A 119 87.779 8.525 4.957 1.00 3.67 H new ATOM 0 HD3 ARG A 119 88.482 8.375 3.358 1.00 3.67 H new ATOM 0 HE ARG A 119 86.281 6.615 3.393 1.00 3.86 H new ATOM 0 HH11 ARG A 119 86.886 10.077 3.784 1.00 4.64 H new ATOM 0 HH12 ARG A 119 85.303 10.539 3.152 1.00 4.64 H new ATOM 0 HH21 ARG A 119 84.253 7.223 2.585 1.00 4.88 H new ATOM 0 HH22 ARG A 119 83.821 8.932 2.477 1.00 4.88 H new ATOM 195 N PHE A 120 89.842 3.955 4.560 1.00 2.20 N ATOM 196 CA PHE A 120 89.994 2.837 3.635 1.00 1.52 C ATOM 197 C PHE A 120 88.639 2.334 3.150 1.00 1.27 C ATOM 198 O PHE A 120 87.905 1.684 3.893 1.00 1.46 O ATOM 199 CB PHE A 120 90.753 1.690 4.302 1.00 1.60 C ATOM 200 CG PHE A 120 92.225 1.943 4.448 1.00 1.77 C ATOM 201 CD1 PHE A 120 93.084 1.759 3.377 1.00 1.32 C ATOM 202 CD2 PHE A 120 92.750 2.363 5.659 1.00 2.46 C ATOM 203 CE1 PHE A 120 94.440 1.991 3.510 1.00 1.56 C ATOM 204 CE2 PHE A 120 94.104 2.596 5.799 1.00 2.70 C ATOM 205 CZ PHE A 120 94.951 2.411 4.725 1.00 2.25 C ATOM 0 H PHE A 120 90.326 4.806 4.275 1.00 2.20 H new ATOM 0 HA PHE A 120 90.561 3.196 2.776 1.00 1.52 H new ATOM 0 HB2 PHE A 120 90.325 1.508 5.288 1.00 1.60 H new ATOM 0 HB3 PHE A 120 90.606 0.781 3.718 1.00 1.60 H new ATOM 0 HD1 PHE A 120 92.689 1.430 2.427 1.00 1.32 H new ATOM 0 HD2 PHE A 120 92.093 2.510 6.503 1.00 2.46 H new ATOM 0 HE1 PHE A 120 95.099 1.845 2.667 1.00 1.56 H new ATOM 0 HE2 PHE A 120 94.500 2.923 6.749 1.00 2.70 H new ATOM 0 HZ PHE A 120 96.010 2.594 4.833 1.00 2.25 H new ATOM 215 N VAL A 121 88.320 2.626 1.895 1.00 1.28 N ATOM 216 CA VAL A 121 87.059 2.189 1.313 1.00 1.47 C ATOM 217 C VAL A 121 87.260 0.924 0.485 1.00 1.73 C ATOM 218 O VAL A 121 87.792 0.972 -0.625 1.00 2.05 O ATOM 219 CB VAL A 121 86.429 3.285 0.428 1.00 2.05 C ATOM 220 CG1 VAL A 121 85.963 4.455 1.279 1.00 2.26 C ATOM 221 CG2 VAL A 121 87.411 3.746 -0.636 1.00 2.59 C ATOM 0 H VAL A 121 88.915 3.162 1.263 1.00 1.28 H new ATOM 0 HA VAL A 121 86.379 1.980 2.139 1.00 1.47 H new ATOM 0 HB VAL A 121 85.559 2.863 -0.076 1.00 2.05 H new ATOM 0 HG11 VAL A 121 85.522 5.218 0.638 1.00 2.26 H new ATOM 0 HG12 VAL A 121 85.219 4.109 1.997 1.00 2.26 H new ATOM 0 HG13 VAL A 121 86.814 4.878 1.813 1.00 2.26 H new ATOM 0 HG21 VAL A 121 86.947 4.519 -1.249 1.00 2.59 H new ATOM 0 HG22 VAL A 121 88.303 4.150 -0.157 1.00 2.59 H new ATOM 0 HG23 VAL A 121 87.688 2.901 -1.266 1.00 2.59 H new ATOM 231 N GLU A 122 86.838 -0.208 1.036 1.00 1.96 N ATOM 232 CA GLU A 122 86.976 -1.489 0.351 1.00 2.61 C ATOM 233 C GLU A 122 86.187 -1.498 -0.952 1.00 3.15 C ATOM 234 O GLU A 122 85.077 -0.968 -1.022 1.00 3.31 O ATOM 235 CB GLU A 122 86.504 -2.628 1.257 1.00 3.09 C ATOM 236 CG GLU A 122 85.036 -2.533 1.641 1.00 3.41 C ATOM 237 CD GLU A 122 84.791 -2.890 3.093 1.00 3.75 C ATOM 238 OE1 GLU A 122 85.180 -4.002 3.506 1.00 4.17 O ATOM 239 OE2 GLU A 122 84.208 -2.056 3.819 1.00 4.00 O ATOM 0 H GLU A 122 86.398 -0.266 1.954 1.00 1.96 H new ATOM 0 HA GLU A 122 88.030 -1.635 0.115 1.00 2.61 H new ATOM 0 HB2 GLU A 122 86.678 -3.578 0.752 1.00 3.09 H new ATOM 0 HB3 GLU A 122 87.108 -2.634 2.164 1.00 3.09 H new ATOM 0 HG2 GLU A 122 84.680 -1.520 1.454 1.00 3.41 H new ATOM 0 HG3 GLU A 122 84.453 -3.198 1.004 1.00 3.41 H new ATOM 246 N LEU A 123 86.765 -2.104 -1.983 1.00 3.56 N ATOM 247 CA LEU A 123 86.117 -2.184 -3.286 1.00 4.25 C ATOM 248 C LEU A 123 85.315 -3.475 -3.414 1.00 4.92 C ATOM 249 O LEU A 123 85.867 -4.530 -3.725 1.00 5.12 O ATOM 250 CB LEU A 123 87.159 -2.104 -4.403 1.00 4.48 C ATOM 251 CG LEU A 123 87.511 -0.687 -4.860 1.00 4.92 C ATOM 252 CD1 LEU A 123 86.332 -0.047 -5.573 1.00 5.51 C ATOM 253 CD2 LEU A 123 87.946 0.162 -3.675 1.00 5.24 C ATOM 0 H LEU A 123 87.683 -2.548 -1.941 1.00 3.56 H new ATOM 0 HA LEU A 123 85.433 -1.341 -3.377 1.00 4.25 H new ATOM 0 HB2 LEU A 123 88.070 -2.597 -4.065 1.00 4.48 H new ATOM 0 HB3 LEU A 123 86.792 -2.666 -5.262 1.00 4.48 H new ATOM 0 HG LEU A 123 88.342 -0.748 -5.562 1.00 4.92 H new ATOM 0 HD11 LEU A 123 86.602 0.960 -5.890 1.00 5.51 H new ATOM 0 HD12 LEU A 123 86.067 -0.644 -6.446 1.00 5.51 H new ATOM 0 HD13 LEU A 123 85.480 0.002 -4.895 1.00 5.51 H new ATOM 0 HD21 LEU A 123 88.193 1.167 -4.018 1.00 5.24 H new ATOM 0 HD22 LEU A 123 87.135 0.216 -2.949 1.00 5.24 H new ATOM 0 HD23 LEU A 123 88.822 -0.287 -3.208 1.00 5.24 H new ATOM 332 N PRO A 129 89.243 -6.376 -11.438 1.00 8.71 N ATOM 333 CA PRO A 129 90.635 -6.242 -11.005 1.00 8.20 C ATOM 334 C PRO A 129 90.858 -5.023 -10.116 1.00 7.43 C ATOM 335 O PRO A 129 89.976 -4.177 -9.967 1.00 7.36 O ATOM 336 CB PRO A 129 91.423 -6.083 -12.316 1.00 8.64 C ATOM 337 CG PRO A 129 90.459 -6.390 -13.414 1.00 9.37 C ATOM 338 CD PRO A 129 89.092 -6.092 -12.872 1.00 9.42 C ATOM 0 HA PRO A 129 90.944 -7.100 -10.407 1.00 8.20 H new ATOM 0 HB2 PRO A 129 91.817 -5.072 -12.414 1.00 8.64 H new ATOM 0 HB3 PRO A 129 92.275 -6.762 -12.344 1.00 8.64 H new ATOM 0 HG2 PRO A 129 90.668 -5.784 -14.295 1.00 9.37 H new ATOM 0 HG3 PRO A 129 90.537 -7.434 -13.719 1.00 9.37 H new ATOM 0 HD2 PRO A 129 88.802 -5.057 -13.051 1.00 9.42 H new ATOM 0 HD3 PRO A 129 88.329 -6.720 -13.331 1.00 9.42 H new ATOM 346 N GLY A 130 92.052 -4.939 -9.541 1.00 6.90 N ATOM 347 CA GLY A 130 92.403 -3.826 -8.689 1.00 6.16 C ATOM 348 C GLY A 130 93.889 -3.567 -8.747 1.00 5.90 C ATOM 349 O GLY A 130 94.674 -4.494 -8.939 1.00 6.04 O ATOM 0 H GLY A 130 92.790 -5.634 -9.654 1.00 6.90 H new ATOM 0 HA2 GLY A 130 91.860 -2.935 -9.002 1.00 6.16 H new ATOM 0 HA3 GLY A 130 92.104 -4.037 -7.662 1.00 6.16 H new ATOM 353 N TRP A 131 94.287 -2.313 -8.617 1.00 5.60 N ATOM 354 CA TRP A 131 95.697 -1.965 -8.693 1.00 5.39 C ATOM 355 C TRP A 131 96.213 -1.410 -7.370 1.00 4.56 C ATOM 356 O TRP A 131 95.757 -0.368 -6.898 1.00 4.36 O ATOM 357 CB TRP A 131 95.911 -0.960 -9.819 1.00 5.91 C ATOM 358 CG TRP A 131 95.666 -1.543 -11.178 1.00 6.68 C ATOM 359 CD1 TRP A 131 94.559 -2.230 -11.585 1.00 7.16 C ATOM 360 CD2 TRP A 131 96.545 -1.492 -12.307 1.00 7.11 C ATOM 361 NE1 TRP A 131 94.694 -2.612 -12.898 1.00 7.84 N ATOM 362 CE2 TRP A 131 95.906 -2.170 -13.364 1.00 7.82 C ATOM 363 CE3 TRP A 131 97.809 -0.940 -12.529 1.00 7.01 C ATOM 364 CZ2 TRP A 131 96.489 -2.309 -14.620 1.00 8.39 C ATOM 365 CZ3 TRP A 131 98.387 -1.079 -13.777 1.00 7.59 C ATOM 366 CH2 TRP A 131 97.727 -1.758 -14.809 1.00 8.26 C ATOM 0 H TRP A 131 93.660 -1.524 -8.460 1.00 5.60 H new ATOM 0 HA TRP A 131 96.264 -2.872 -8.903 1.00 5.39 H new ATOM 0 HB2 TRP A 131 95.247 -0.109 -9.670 1.00 5.91 H new ATOM 0 HB3 TRP A 131 96.932 -0.581 -9.771 1.00 5.91 H new ATOM 0 HD1 TRP A 131 93.701 -2.443 -10.965 1.00 7.16 H new ATOM 0 HE1 TRP A 131 94.006 -3.138 -13.437 1.00 7.84 H new ATOM 0 HE3 TRP A 131 98.325 -0.414 -11.740 1.00 7.01 H new ATOM 0 HZ2 TRP A 131 95.982 -2.833 -15.417 1.00 8.39 H new ATOM 0 HZ3 TRP A 131 99.364 -0.657 -13.959 1.00 7.59 H new ATOM 0 HH2 TRP A 131 98.205 -1.848 -15.773 1.00 8.26 H new ATOM 377 N CYS A 132 97.171 -2.119 -6.778 1.00 4.17 N ATOM 378 CA CYS A 132 97.762 -1.709 -5.510 1.00 3.38 C ATOM 379 C CYS A 132 98.537 -0.406 -5.669 1.00 3.29 C ATOM 380 O CYS A 132 99.744 -0.414 -5.910 1.00 3.32 O ATOM 381 CB CYS A 132 98.691 -2.803 -4.983 1.00 3.20 C ATOM 382 SG CYS A 132 99.323 -2.491 -3.305 1.00 2.31 S ATOM 0 H CYS A 132 97.555 -2.984 -7.159 1.00 4.17 H new ATOM 0 HA CYS A 132 96.955 -1.548 -4.795 1.00 3.38 H new ATOM 0 HB2 CYS A 132 98.157 -3.753 -4.988 1.00 3.20 H new ATOM 0 HB3 CYS A 132 99.535 -2.908 -5.665 1.00 3.20 H new ATOM 0 HG CYS A 132 99.499 -3.623 -2.690 1.00 2.31 H new ATOM 387 N ASP A 133 97.832 0.713 -5.530 1.00 3.33 N ATOM 388 CA ASP A 133 98.449 2.032 -5.660 1.00 3.56 C ATOM 389 C ASP A 133 99.740 2.120 -4.850 1.00 3.14 C ATOM 390 O ASP A 133 100.660 2.857 -5.206 1.00 3.53 O ATOM 391 CB ASP A 133 97.472 3.118 -5.207 1.00 3.65 C ATOM 392 CG ASP A 133 96.381 3.377 -6.230 1.00 4.03 C ATOM 393 OD1 ASP A 133 96.676 3.314 -7.442 1.00 4.63 O ATOM 394 OD2 ASP A 133 95.231 3.642 -5.818 1.00 3.89 O ATOM 0 H ASP A 133 96.833 0.734 -5.327 1.00 3.33 H new ATOM 0 HA ASP A 133 98.696 2.186 -6.710 1.00 3.56 H new ATOM 0 HB2 ASP A 133 97.017 2.823 -4.262 1.00 3.65 H new ATOM 0 HB3 ASP A 133 98.020 4.042 -5.022 1.00 3.65 H new ATOM 399 N LEU A 134 99.800 1.358 -3.766 1.00 2.45 N ATOM 400 CA LEU A 134 100.975 1.339 -2.904 1.00 2.10 C ATOM 401 C LEU A 134 102.171 0.740 -3.646 1.00 2.27 C ATOM 402 O LEU A 134 103.236 1.352 -3.724 1.00 2.50 O ATOM 403 CB LEU A 134 100.663 0.541 -1.628 1.00 1.47 C ATOM 404 CG LEU A 134 101.852 -0.156 -0.954 1.00 1.30 C ATOM 405 CD1 LEU A 134 102.413 0.703 0.168 1.00 1.61 C ATOM 406 CD2 LEU A 134 101.431 -1.517 -0.425 1.00 1.35 C ATOM 0 H LEU A 134 99.046 0.743 -3.462 1.00 2.45 H new ATOM 0 HA LEU A 134 101.234 2.360 -2.624 1.00 2.10 H new ATOM 0 HB2 LEU A 134 100.208 1.217 -0.904 1.00 1.47 H new ATOM 0 HB3 LEU A 134 99.916 -0.215 -1.871 1.00 1.47 H new ATOM 0 HG LEU A 134 102.637 -0.298 -1.697 1.00 1.30 H new ATOM 0 HD11 LEU A 134 103.255 0.190 0.633 1.00 1.61 H new ATOM 0 HD12 LEU A 134 102.748 1.658 -0.237 1.00 1.61 H new ATOM 0 HD13 LEU A 134 101.638 0.878 0.914 1.00 1.61 H new ATOM 0 HD21 LEU A 134 102.283 -2.002 0.051 1.00 1.35 H new ATOM 0 HD22 LEU A 134 100.631 -1.392 0.304 1.00 1.35 H new ATOM 0 HD23 LEU A 134 101.077 -2.135 -1.250 1.00 1.35 H new ATOM 418 N CYS A 135 101.984 -0.460 -4.181 1.00 2.35 N ATOM 419 CA CYS A 135 103.041 -1.148 -4.913 1.00 2.66 C ATOM 420 C CYS A 135 102.959 -0.842 -6.404 1.00 3.37 C ATOM 421 O CYS A 135 103.843 -0.194 -6.964 1.00 3.63 O ATOM 422 CB CYS A 135 102.950 -2.662 -4.688 1.00 2.75 C ATOM 423 SG CYS A 135 102.583 -3.146 -2.969 1.00 2.27 S ATOM 0 H CYS A 135 101.108 -0.979 -4.122 1.00 2.35 H new ATOM 0 HA CYS A 135 103.999 -0.788 -4.537 1.00 2.66 H new ATOM 0 HB2 CYS A 135 102.177 -3.068 -5.340 1.00 2.75 H new ATOM 0 HB3 CYS A 135 103.893 -3.119 -4.988 1.00 2.75 H new ATOM 0 HG CYS A 135 101.297 -3.124 -2.777 1.00 2.27 H new ATOM 428 N GLY A 136 101.892 -1.314 -7.041 1.00 3.77 N ATOM 429 CA GLY A 136 101.715 -1.081 -8.463 1.00 4.51 C ATOM 430 C GLY A 136 101.209 -2.307 -9.201 1.00 5.01 C ATOM 431 O GLY A 136 100.810 -2.217 -10.362 1.00 5.65 O ATOM 0 H GLY A 136 101.148 -1.853 -6.599 1.00 3.77 H new ATOM 0 HA2 GLY A 136 101.013 -0.260 -8.607 1.00 4.51 H new ATOM 0 HA3 GLY A 136 102.665 -0.768 -8.896 1.00 4.51 H new ATOM 435 N ARG A 137 101.226 -3.458 -8.530 1.00 4.84 N ATOM 436 CA ARG A 137 100.767 -4.702 -9.137 1.00 5.43 C ATOM 437 C ARG A 137 99.247 -4.813 -9.069 1.00 5.63 C ATOM 438 O ARG A 137 98.566 -3.889 -8.624 1.00 5.30 O ATOM 439 CB ARG A 137 101.410 -5.901 -8.439 1.00 5.35 C ATOM 440 CG ARG A 137 102.930 -5.876 -8.461 1.00 5.18 C ATOM 441 CD ARG A 137 103.468 -6.008 -9.877 1.00 5.55 C ATOM 442 NE ARG A 137 103.383 -4.751 -10.615 1.00 5.46 N ATOM 443 CZ ARG A 137 103.432 -4.666 -11.943 1.00 5.99 C ATOM 444 NH1 ARG A 137 103.564 -5.761 -12.682 1.00 6.61 N ATOM 445 NH2 ARG A 137 103.348 -3.482 -12.535 1.00 6.15 N ATOM 0 H ARG A 137 101.552 -3.553 -7.568 1.00 4.84 H new ATOM 0 HA ARG A 137 101.065 -4.698 -10.185 1.00 5.43 H new ATOM 0 HB2 ARG A 137 101.071 -5.933 -7.404 1.00 5.35 H new ATOM 0 HB3 ARG A 137 101.063 -6.817 -8.916 1.00 5.35 H new ATOM 0 HG2 ARG A 137 103.286 -4.945 -8.020 1.00 5.18 H new ATOM 0 HG3 ARG A 137 103.317 -6.688 -7.846 1.00 5.18 H new ATOM 0 HD2 ARG A 137 104.506 -6.337 -9.841 1.00 5.55 H new ATOM 0 HD3 ARG A 137 102.908 -6.778 -10.407 1.00 5.55 H new ATOM 0 HE ARG A 137 103.280 -3.887 -10.082 1.00 5.46 H new ATOM 0 HH11 ARG A 137 103.629 -6.675 -12.233 1.00 6.61 H new ATOM 0 HH12 ARG A 137 103.601 -5.689 -13.699 1.00 6.61 H new ATOM 0 HH21 ARG A 137 103.246 -2.637 -11.973 1.00 6.15 H new ATOM 0 HH22 ARG A 137 103.386 -3.417 -13.552 1.00 6.15 H new ATOM 459 N GLU A 138 98.721 -5.951 -9.514 1.00 6.20 N ATOM 460 CA GLU A 138 97.282 -6.182 -9.506 1.00 6.47 C ATOM 461 C GLU A 138 96.842 -6.856 -8.210 1.00 6.14 C ATOM 462 O GLU A 138 97.400 -7.876 -7.807 1.00 6.19 O ATOM 463 CB GLU A 138 96.875 -7.040 -10.705 1.00 7.34 C ATOM 464 CG GLU A 138 95.396 -6.947 -11.045 1.00 8.03 C ATOM 465 CD GLU A 138 94.827 -8.264 -11.535 1.00 8.64 C ATOM 466 OE1 GLU A 138 95.431 -8.871 -12.443 1.00 9.02 O ATOM 467 OE2 GLU A 138 93.775 -8.688 -11.012 1.00 8.93 O ATOM 0 H GLU A 138 99.271 -6.726 -9.884 1.00 6.20 H new ATOM 0 HA GLU A 138 96.786 -5.214 -9.575 1.00 6.47 H new ATOM 0 HB2 GLU A 138 97.459 -6.736 -11.574 1.00 7.34 H new ATOM 0 HB3 GLU A 138 97.127 -8.080 -10.499 1.00 7.34 H new ATOM 0 HG2 GLU A 138 94.844 -6.623 -10.163 1.00 8.03 H new ATOM 0 HG3 GLU A 138 95.250 -6.185 -11.811 1.00 8.03 H new ATOM 474 N VAL A 139 95.836 -6.278 -7.565 1.00 5.87 N ATOM 475 CA VAL A 139 95.313 -6.814 -6.317 1.00 5.60 C ATOM 476 C VAL A 139 94.198 -7.823 -6.577 1.00 6.26 C ATOM 477 O VAL A 139 93.441 -7.691 -7.540 1.00 6.56 O ATOM 478 CB VAL A 139 94.779 -5.689 -5.407 1.00 4.89 C ATOM 479 CG1 VAL A 139 95.874 -4.670 -5.119 1.00 4.29 C ATOM 480 CG2 VAL A 139 93.566 -5.016 -6.032 1.00 5.14 C ATOM 0 H VAL A 139 95.365 -5.433 -7.889 1.00 5.87 H new ATOM 0 HA VAL A 139 96.139 -7.316 -5.813 1.00 5.60 H new ATOM 0 HB VAL A 139 94.467 -6.134 -4.462 1.00 4.89 H new ATOM 0 HG11 VAL A 139 95.479 -3.884 -4.476 1.00 4.29 H new ATOM 0 HG12 VAL A 139 96.708 -5.163 -4.619 1.00 4.29 H new ATOM 0 HG13 VAL A 139 96.220 -4.233 -6.056 1.00 4.29 H new ATOM 0 HG21 VAL A 139 93.208 -4.226 -5.372 1.00 5.14 H new ATOM 0 HG22 VAL A 139 93.844 -4.586 -6.994 1.00 5.14 H new ATOM 0 HG23 VAL A 139 92.776 -5.753 -6.178 1.00 5.14 H new ATOM 490 N LEU A 140 94.102 -8.831 -5.718 1.00 6.55 N ATOM 491 CA LEU A 140 93.080 -9.861 -5.861 1.00 7.22 C ATOM 492 C LEU A 140 91.939 -9.641 -4.874 1.00 6.99 C ATOM 493 O LEU A 140 90.804 -9.379 -5.272 1.00 7.24 O ATOM 494 CB LEU A 140 93.692 -11.247 -5.650 1.00 7.76 C ATOM 495 CG LEU A 140 95.014 -11.490 -6.384 1.00 8.26 C ATOM 496 CD1 LEU A 140 96.193 -11.252 -5.455 1.00 8.62 C ATOM 497 CD2 LEU A 140 95.057 -12.901 -6.952 1.00 8.78 C ATOM 0 H LEU A 140 94.719 -8.957 -4.916 1.00 6.55 H new ATOM 0 HA LEU A 140 92.677 -9.798 -6.872 1.00 7.22 H new ATOM 0 HB2 LEU A 140 93.854 -11.397 -4.583 1.00 7.76 H new ATOM 0 HB3 LEU A 140 92.971 -11.999 -5.972 1.00 7.76 H new ATOM 0 HG LEU A 140 95.082 -10.784 -7.212 1.00 8.26 H new ATOM 0 HD11 LEU A 140 97.123 -11.430 -5.995 1.00 8.62 H new ATOM 0 HD12 LEU A 140 96.172 -10.223 -5.097 1.00 8.62 H new ATOM 0 HD13 LEU A 140 96.130 -11.933 -4.606 1.00 8.62 H new ATOM 0 HD21 LEU A 140 96.003 -13.056 -7.470 1.00 8.78 H new ATOM 0 HD22 LEU A 140 94.965 -13.623 -6.140 1.00 8.78 H new ATOM 0 HD23 LEU A 140 94.233 -13.036 -7.653 1.00 8.78 H new ATOM 509 N ARG A 141 92.246 -9.751 -3.585 1.00 6.56 N ATOM 510 CA ARG A 141 91.244 -9.566 -2.541 1.00 6.36 C ATOM 511 C ARG A 141 90.630 -8.170 -2.613 1.00 5.74 C ATOM 512 O ARG A 141 90.938 -7.391 -3.515 1.00 5.48 O ATOM 513 CB ARG A 141 91.866 -9.795 -1.162 1.00 6.20 C ATOM 514 CG ARG A 141 91.532 -11.152 -0.562 1.00 6.87 C ATOM 515 CD ARG A 141 90.222 -11.113 0.209 1.00 7.11 C ATOM 516 NE ARG A 141 89.162 -11.851 -0.476 1.00 7.57 N ATOM 517 CZ ARG A 141 89.038 -13.175 -0.444 1.00 8.00 C ATOM 518 NH1 ARG A 141 89.905 -13.914 0.239 1.00 8.08 N ATOM 519 NH2 ARG A 141 88.047 -13.766 -1.097 1.00 8.60 N ATOM 0 H ARG A 141 93.181 -9.967 -3.239 1.00 6.56 H new ATOM 0 HA ARG A 141 90.452 -10.297 -2.700 1.00 6.36 H new ATOM 0 HB2 ARG A 141 92.949 -9.698 -1.240 1.00 6.20 H new ATOM 0 HB3 ARG A 141 91.524 -9.013 -0.484 1.00 6.20 H new ATOM 0 HG2 ARG A 141 91.466 -11.896 -1.356 1.00 6.87 H new ATOM 0 HG3 ARG A 141 92.337 -11.465 0.102 1.00 6.87 H new ATOM 0 HD2 ARG A 141 90.373 -11.534 1.203 1.00 7.11 H new ATOM 0 HD3 ARG A 141 89.912 -10.077 0.346 1.00 7.11 H new ATOM 0 HE ARG A 141 88.476 -11.318 -1.011 1.00 7.57 H new ATOM 0 HH11 ARG A 141 90.671 -13.467 0.743 1.00 8.08 H new ATOM 0 HH12 ARG A 141 89.805 -14.929 0.260 1.00 8.08 H new ATOM 0 HH21 ARG A 141 87.378 -13.205 -1.625 1.00 8.60 H new ATOM 0 HH22 ARG A 141 87.953 -14.781 -1.071 1.00 8.60 H new ATOM 533 N GLN A 142 89.762 -7.863 -1.655 1.00 5.55 N ATOM 534 CA GLN A 142 89.106 -6.561 -1.605 1.00 4.97 C ATOM 535 C GLN A 142 90.092 -5.475 -1.188 1.00 4.20 C ATOM 536 O GLN A 142 90.331 -5.261 0.000 1.00 3.88 O ATOM 537 CB GLN A 142 87.923 -6.600 -0.634 1.00 4.98 C ATOM 538 CG GLN A 142 86.570 -6.569 -1.326 1.00 5.49 C ATOM 539 CD GLN A 142 85.765 -7.836 -1.096 1.00 6.00 C ATOM 540 OE1 GLN A 142 84.574 -7.781 -0.791 1.00 6.30 O ATOM 541 NE2 GLN A 142 86.415 -8.985 -1.242 1.00 6.42 N ATOM 0 H GLN A 142 89.496 -8.498 -0.902 1.00 5.55 H new ATOM 0 HA GLN A 142 88.736 -6.326 -2.603 1.00 4.97 H new ATOM 0 HB2 GLN A 142 87.991 -7.503 -0.027 1.00 4.98 H new ATOM 0 HB3 GLN A 142 87.994 -5.752 0.047 1.00 4.98 H new ATOM 0 HG2 GLN A 142 86.002 -5.712 -0.965 1.00 5.49 H new ATOM 0 HG3 GLN A 142 86.717 -6.426 -2.397 1.00 5.49 H new ATOM 0 HE21 GLN A 142 87.403 -8.983 -1.496 1.00 6.42 H new ATOM 0 HE22 GLN A 142 85.926 -9.869 -1.100 1.00 6.42 H new ATOM 550 N ALA A 143 90.666 -4.799 -2.176 1.00 4.01 N ATOM 551 CA ALA A 143 91.631 -3.737 -1.917 1.00 3.31 C ATOM 552 C ALA A 143 91.027 -2.631 -1.058 1.00 2.66 C ATOM 553 O ALA A 143 89.847 -2.301 -1.188 1.00 2.78 O ATOM 554 CB ALA A 143 92.146 -3.165 -3.229 1.00 3.47 C ATOM 0 H ALA A 143 90.480 -4.967 -3.165 1.00 4.01 H new ATOM 0 HA ALA A 143 92.465 -4.169 -1.364 1.00 3.31 H new ATOM 0 HB1 ALA A 143 92.866 -2.373 -3.023 1.00 3.47 H new ATOM 0 HB2 ALA A 143 92.630 -3.954 -3.805 1.00 3.47 H new ATOM 0 HB3 ALA A 143 91.312 -2.758 -3.801 1.00 3.47 H new ATOM 560 N LEU A 144 91.849 -2.060 -0.183 1.00 2.03 N ATOM 561 CA LEU A 144 91.409 -0.988 0.701 1.00 1.43 C ATOM 562 C LEU A 144 91.937 0.358 0.210 1.00 1.04 C ATOM 563 O LEU A 144 93.145 0.598 0.208 1.00 0.81 O ATOM 564 CB LEU A 144 91.889 -1.258 2.128 1.00 1.45 C ATOM 565 CG LEU A 144 91.334 -2.536 2.760 1.00 2.18 C ATOM 566 CD1 LEU A 144 92.402 -3.235 3.588 1.00 2.76 C ATOM 567 CD2 LEU A 144 90.114 -2.224 3.613 1.00 2.25 C ATOM 0 H LEU A 144 92.828 -2.324 -0.068 1.00 2.03 H new ATOM 0 HA LEU A 144 90.320 -0.953 0.696 1.00 1.43 H new ATOM 0 HB2 LEU A 144 92.978 -1.313 2.126 1.00 1.45 H new ATOM 0 HB3 LEU A 144 91.614 -0.410 2.755 1.00 1.45 H new ATOM 0 HG LEU A 144 91.030 -3.209 1.958 1.00 2.18 H new ATOM 0 HD11 LEU A 144 91.986 -4.141 4.028 1.00 2.76 H new ATOM 0 HD12 LEU A 144 93.245 -3.496 2.948 1.00 2.76 H new ATOM 0 HD13 LEU A 144 92.741 -2.569 4.381 1.00 2.76 H new ATOM 0 HD21 LEU A 144 89.733 -3.145 4.054 1.00 2.25 H new ATOM 0 HD22 LEU A 144 90.392 -1.530 4.406 1.00 2.25 H new ATOM 0 HD23 LEU A 144 89.341 -1.773 2.991 1.00 2.25 H new ATOM 579 N ARG A 145 91.028 1.226 -0.226 1.00 1.33 N ATOM 580 CA ARG A 145 91.413 2.537 -0.745 1.00 1.75 C ATOM 581 C ARG A 145 91.102 3.655 0.241 1.00 1.84 C ATOM 582 O ARG A 145 89.964 4.114 0.336 1.00 2.07 O ATOM 583 CB ARG A 145 90.700 2.808 -2.071 1.00 2.50 C ATOM 584 CG ARG A 145 91.265 3.997 -2.833 1.00 3.14 C ATOM 585 CD ARG A 145 91.039 3.860 -4.330 1.00 3.82 C ATOM 586 NE ARG A 145 90.440 5.060 -4.907 1.00 4.39 N ATOM 587 CZ ARG A 145 90.490 5.365 -6.202 1.00 4.96 C ATOM 588 NH1 ARG A 145 91.108 4.559 -7.058 1.00 5.14 N ATOM 589 NH2 ARG A 145 89.919 6.477 -6.645 1.00 5.67 N ATOM 0 H ARG A 145 90.024 1.047 -0.231 1.00 1.33 H new ATOM 0 HA ARG A 145 92.492 2.520 -0.902 1.00 1.75 H new ATOM 0 HB2 ARG A 145 90.767 1.919 -2.699 1.00 2.50 H new ATOM 0 HB3 ARG A 145 89.642 2.981 -1.876 1.00 2.50 H new ATOM 0 HG2 ARG A 145 90.797 4.914 -2.476 1.00 3.14 H new ATOM 0 HG3 ARG A 145 92.333 4.085 -2.632 1.00 3.14 H new ATOM 0 HD2 ARG A 145 91.990 3.657 -4.823 1.00 3.82 H new ATOM 0 HD3 ARG A 145 90.392 3.004 -4.522 1.00 3.82 H new ATOM 0 HE ARG A 145 89.955 5.703 -4.281 1.00 4.39 H new ATOM 0 HH11 ARG A 145 91.547 3.701 -6.724 1.00 5.14 H new ATOM 0 HH12 ARG A 145 91.143 4.798 -8.049 1.00 5.14 H new ATOM 0 HH21 ARG A 145 89.441 7.099 -5.993 1.00 5.67 H new ATOM 0 HH22 ARG A 145 89.958 6.710 -7.637 1.00 5.67 H new ATOM 603 N CYS A 146 92.122 4.099 0.966 1.00 1.92 N ATOM 604 CA CYS A 146 91.950 5.176 1.932 1.00 2.46 C ATOM 605 C CYS A 146 92.001 6.528 1.227 1.00 3.20 C ATOM 606 O CYS A 146 93.022 7.216 1.252 1.00 3.63 O ATOM 607 CB CYS A 146 93.031 5.099 3.013 1.00 2.60 C ATOM 608 SG CYS A 146 93.049 6.515 4.164 1.00 3.57 S ATOM 0 H CYS A 146 93.072 3.732 0.904 1.00 1.92 H new ATOM 0 HA CYS A 146 90.976 5.066 2.408 1.00 2.46 H new ATOM 0 HB2 CYS A 146 92.890 4.183 3.586 1.00 2.60 H new ATOM 0 HB3 CYS A 146 94.006 5.026 2.530 1.00 2.60 H new ATOM 0 HG CYS A 146 93.923 6.301 5.102 1.00 3.57 H new ATOM 613 N ALA A 147 90.892 6.898 0.594 1.00 3.42 N ATOM 614 CA ALA A 147 90.801 8.164 -0.126 1.00 4.19 C ATOM 615 C ALA A 147 91.067 9.365 0.784 1.00 4.75 C ATOM 616 O ALA A 147 91.209 10.490 0.306 1.00 5.41 O ATOM 617 CB ALA A 147 89.436 8.297 -0.783 1.00 4.35 C ATOM 0 H ALA A 147 90.041 6.337 0.565 1.00 3.42 H new ATOM 0 HA ALA A 147 91.575 8.158 -0.894 1.00 4.19 H new ATOM 0 HB1 ALA A 147 89.380 9.246 -1.317 1.00 4.35 H new ATOM 0 HB2 ALA A 147 89.288 7.476 -1.485 1.00 4.35 H new ATOM 0 HB3 ALA A 147 88.660 8.265 -0.019 1.00 4.35 H new ATOM 623 N ASN A 148 91.136 9.126 2.090 1.00 4.58 N ATOM 624 CA ASN A 148 91.387 10.197 3.046 1.00 5.23 C ATOM 625 C ASN A 148 92.807 10.742 2.909 1.00 5.62 C ATOM 626 O ASN A 148 93.088 11.865 3.329 1.00 6.29 O ATOM 627 CB ASN A 148 91.152 9.705 4.475 1.00 5.11 C ATOM 628 CG ASN A 148 89.754 10.019 4.970 1.00 5.34 C ATOM 629 OD1 ASN A 148 88.889 10.435 4.201 1.00 5.63 O ATOM 630 ND2 ASN A 148 89.528 9.822 6.264 1.00 5.41 N ATOM 0 H ASN A 148 91.022 8.203 2.509 1.00 4.58 H new ATOM 0 HA ASN A 148 90.689 11.005 2.828 1.00 5.23 H new ATOM 0 HB2 ASN A 148 91.317 8.628 4.518 1.00 5.11 H new ATOM 0 HB3 ASN A 148 91.882 10.166 5.140 1.00 5.11 H new ATOM 0 HD21 ASN A 148 88.607 10.017 6.656 1.00 5.41 H new ATOM 0 HD22 ASN A 148 90.275 9.475 6.865 1.00 5.41 H new ATOM 637 N CYS A 149 93.704 9.951 2.324 1.00 5.21 N ATOM 638 CA CYS A 149 95.087 10.382 2.147 1.00 5.54 C ATOM 639 C CYS A 149 95.880 9.378 1.317 1.00 5.02 C ATOM 640 O CYS A 149 96.578 9.754 0.375 1.00 5.26 O ATOM 641 CB CYS A 149 95.758 10.576 3.507 1.00 5.86 C ATOM 642 SG CYS A 149 95.390 9.262 4.717 1.00 5.35 S ATOM 0 H CYS A 149 93.500 9.017 1.968 1.00 5.21 H new ATOM 0 HA CYS A 149 95.074 11.331 1.611 1.00 5.54 H new ATOM 0 HB2 CYS A 149 96.837 10.630 3.363 1.00 5.86 H new ATOM 0 HB3 CYS A 149 95.444 11.534 3.921 1.00 5.86 H new ATOM 0 HG CYS A 149 94.532 8.430 4.206 1.00 5.35 H new ATOM 647 N LYS A 150 95.775 8.105 1.675 1.00 4.33 N ATOM 648 CA LYS A 150 96.491 7.054 0.964 1.00 3.79 C ATOM 649 C LYS A 150 95.767 6.676 -0.332 1.00 3.60 C ATOM 650 O LYS A 150 95.237 7.543 -1.027 1.00 4.14 O ATOM 651 CB LYS A 150 96.666 5.829 1.871 1.00 3.18 C ATOM 652 CG LYS A 150 97.001 6.177 3.313 1.00 3.63 C ATOM 653 CD LYS A 150 98.126 5.306 3.852 1.00 3.46 C ATOM 654 CE LYS A 150 99.448 5.618 3.172 1.00 3.65 C ATOM 655 NZ LYS A 150 99.699 4.726 2.007 1.00 3.87 N ATOM 0 H LYS A 150 95.202 7.776 2.452 1.00 4.33 H new ATOM 0 HA LYS A 150 97.478 7.430 0.693 1.00 3.79 H new ATOM 0 HB2 LYS A 150 95.749 5.241 1.853 1.00 3.18 H new ATOM 0 HB3 LYS A 150 97.457 5.198 1.466 1.00 3.18 H new ATOM 0 HG2 LYS A 150 97.290 7.226 3.377 1.00 3.63 H new ATOM 0 HG3 LYS A 150 96.114 6.052 3.934 1.00 3.63 H new ATOM 0 HD2 LYS A 150 98.223 5.460 4.927 1.00 3.46 H new ATOM 0 HD3 LYS A 150 97.878 4.255 3.702 1.00 3.46 H new ATOM 0 HE2 LYS A 150 99.449 6.656 2.841 1.00 3.65 H new ATOM 0 HE3 LYS A 150 100.260 5.512 3.892 1.00 3.65 H new ATOM 0 HZ1 LYS A 150 100.676 4.373 2.044 1.00 3.87 H new ATOM 0 HZ2 LYS A 150 99.039 3.923 2.036 1.00 3.87 H new ATOM 0 HZ3 LYS A 150 99.557 5.259 1.125 1.00 3.87 H new ATOM 669 N PHE A 151 95.754 5.386 -0.661 1.00 2.95 N ATOM 670 CA PHE A 151 95.106 4.907 -1.879 1.00 2.98 C ATOM 671 C PHE A 151 94.679 3.445 -1.724 1.00 2.28 C ATOM 672 O PHE A 151 94.644 2.920 -0.611 1.00 1.66 O ATOM 673 CB PHE A 151 96.053 5.070 -3.076 1.00 3.44 C ATOM 674 CG PHE A 151 97.508 4.925 -2.726 1.00 3.26 C ATOM 675 CD1 PHE A 151 97.923 3.965 -1.816 1.00 3.36 C ATOM 676 CD2 PHE A 151 98.462 5.747 -3.307 1.00 3.47 C ATOM 677 CE1 PHE A 151 99.258 3.827 -1.493 1.00 3.26 C ATOM 678 CE2 PHE A 151 99.799 5.614 -2.987 1.00 3.41 C ATOM 679 CZ PHE A 151 100.198 4.652 -2.078 1.00 3.10 C ATOM 0 H PHE A 151 96.186 4.652 -0.099 1.00 2.95 H new ATOM 0 HA PHE A 151 94.211 5.503 -2.057 1.00 2.98 H new ATOM 0 HB2 PHE A 151 95.796 4.329 -3.833 1.00 3.44 H new ATOM 0 HB3 PHE A 151 95.893 6.051 -3.522 1.00 3.44 H new ATOM 0 HD1 PHE A 151 97.193 3.317 -1.354 1.00 3.36 H new ATOM 0 HD2 PHE A 151 98.156 6.500 -4.018 1.00 3.47 H new ATOM 0 HE1 PHE A 151 99.567 3.074 -0.783 1.00 3.26 H new ATOM 0 HE2 PHE A 151 100.532 6.261 -3.446 1.00 3.41 H new ATOM 0 HZ PHE A 151 101.243 4.546 -1.826 1.00 3.10 H new ATOM 689 N THR A 152 94.345 2.793 -2.841 1.00 2.56 N ATOM 690 CA THR A 152 93.914 1.397 -2.809 1.00 2.30 C ATOM 691 C THR A 152 95.106 0.445 -2.719 1.00 2.04 C ATOM 692 O THR A 152 95.757 0.151 -3.720 1.00 2.50 O ATOM 693 CB THR A 152 93.084 1.070 -4.051 1.00 3.04 C ATOM 694 OG1 THR A 152 92.682 -0.288 -4.043 1.00 3.69 O ATOM 695 CG2 THR A 152 93.820 1.322 -5.350 1.00 3.48 C ATOM 0 H THR A 152 94.365 3.208 -3.772 1.00 2.56 H new ATOM 0 HA THR A 152 93.302 1.261 -1.917 1.00 2.30 H new ATOM 0 HB THR A 152 92.224 1.738 -4.005 1.00 3.04 H new ATOM 0 HG1 THR A 152 92.151 -0.477 -4.845 1.00 3.69 H new ATOM 0 HG21 THR A 152 93.173 1.069 -6.190 1.00 3.48 H new ATOM 0 HG22 THR A 152 94.100 2.374 -5.411 1.00 3.48 H new ATOM 0 HG23 THR A 152 94.718 0.705 -5.385 1.00 3.48 H new ATOM 703 N CYS A 153 95.382 -0.031 -1.508 1.00 1.38 N ATOM 704 CA CYS A 153 96.494 -0.948 -1.282 1.00 1.29 C ATOM 705 C CYS A 153 96.000 -2.389 -1.170 1.00 1.85 C ATOM 706 O CYS A 153 94.805 -2.636 -1.013 1.00 2.08 O ATOM 707 CB CYS A 153 97.241 -0.564 -0.003 1.00 0.64 C ATOM 708 SG CYS A 153 97.725 1.175 0.077 1.00 1.36 S ATOM 0 H CYS A 153 94.851 0.203 -0.669 1.00 1.38 H new ATOM 0 HA CYS A 153 97.169 -0.876 -2.135 1.00 1.29 H new ATOM 0 HB2 CYS A 153 96.610 -0.794 0.856 1.00 0.64 H new ATOM 0 HB3 CYS A 153 98.134 -1.183 0.083 1.00 0.64 H new ATOM 0 HG CYS A 153 97.724 1.681 -1.120 1.00 1.36 H new ATOM 714 N HIS A 154 96.932 -3.335 -1.235 1.00 2.20 N ATOM 715 CA HIS A 154 96.596 -4.751 -1.124 1.00 2.94 C ATOM 716 C HIS A 154 95.989 -5.040 0.244 1.00 3.04 C ATOM 717 O HIS A 154 96.238 -4.314 1.210 1.00 2.70 O ATOM 718 CB HIS A 154 97.842 -5.620 -1.326 1.00 3.32 C ATOM 719 CG HIS A 154 98.146 -5.941 -2.755 1.00 3.70 C ATOM 720 ND1 HIS A 154 99.283 -5.469 -3.362 1.00 3.54 N ATOM 721 CD2 HIS A 154 97.453 -6.699 -3.638 1.00 4.36 C ATOM 722 CE1 HIS A 154 99.261 -5.947 -4.594 1.00 4.13 C ATOM 723 NE2 HIS A 154 98.170 -6.698 -4.808 1.00 4.64 N ATOM 0 H HIS A 154 97.926 -3.147 -1.364 1.00 2.20 H new ATOM 0 HA HIS A 154 95.870 -4.991 -1.900 1.00 2.94 H new ATOM 0 HB2 HIS A 154 98.701 -5.109 -0.890 1.00 3.32 H new ATOM 0 HB3 HIS A 154 97.713 -6.552 -0.776 1.00 3.32 H new ATOM 0 HD2 HIS A 154 96.517 -7.206 -3.456 1.00 4.36 H new ATOM 0 HE1 HIS A 154 100.024 -5.757 -5.334 1.00 4.13 H new ATOM 0 HE2 HIS A 154 97.921 -7.176 -5.674 1.00 4.64 H new ATOM 731 N SER A 155 95.197 -6.101 0.327 1.00 3.67 N ATOM 732 CA SER A 155 94.557 -6.482 1.582 1.00 3.98 C ATOM 733 C SER A 155 95.572 -6.546 2.723 1.00 4.20 C ATOM 734 O SER A 155 95.520 -5.749 3.659 1.00 4.08 O ATOM 735 CB SER A 155 93.857 -7.833 1.431 1.00 4.76 C ATOM 736 OG SER A 155 92.638 -7.861 2.151 1.00 5.02 O ATOM 0 H SER A 155 94.982 -6.714 -0.459 1.00 3.67 H new ATOM 0 HA SER A 155 93.817 -5.720 1.826 1.00 3.98 H new ATOM 0 HB2 SER A 155 93.664 -8.030 0.376 1.00 4.76 H new ATOM 0 HB3 SER A 155 94.512 -8.627 1.789 1.00 4.76 H new ATOM 0 HG SER A 155 92.210 -8.735 2.036 1.00 5.02 H new ATOM 742 N GLU A 156 96.487 -7.507 2.638 1.00 4.69 N ATOM 743 CA GLU A 156 97.510 -7.686 3.666 1.00 5.06 C ATOM 744 C GLU A 156 98.492 -6.515 3.704 1.00 4.46 C ATOM 745 O GLU A 156 99.270 -6.386 4.650 1.00 4.76 O ATOM 746 CB GLU A 156 98.270 -8.992 3.426 1.00 5.69 C ATOM 747 CG GLU A 156 97.445 -10.237 3.701 1.00 6.28 C ATOM 748 CD GLU A 156 98.299 -11.481 3.857 1.00 6.92 C ATOM 749 OE1 GLU A 156 98.880 -11.930 2.848 1.00 7.29 O ATOM 750 OE2 GLU A 156 98.385 -12.005 4.987 1.00 7.31 O ATOM 0 H GLU A 156 96.542 -8.174 1.868 1.00 4.69 H new ATOM 0 HA GLU A 156 97.003 -7.726 4.630 1.00 5.06 H new ATOM 0 HB2 GLU A 156 98.615 -9.017 2.392 1.00 5.69 H new ATOM 0 HB3 GLU A 156 99.157 -9.007 4.059 1.00 5.69 H new ATOM 0 HG2 GLU A 156 96.859 -10.087 4.608 1.00 6.28 H new ATOM 0 HG3 GLU A 156 96.737 -10.387 2.886 1.00 6.28 H new ATOM 757 N CYS A 157 98.463 -5.666 2.679 1.00 3.72 N ATOM 758 CA CYS A 157 99.366 -4.520 2.621 1.00 3.15 C ATOM 759 C CYS A 157 98.910 -3.411 3.564 1.00 3.01 C ATOM 760 O CYS A 157 99.725 -2.633 4.057 1.00 3.02 O ATOM 761 CB CYS A 157 99.458 -3.981 1.194 1.00 2.51 C ATOM 762 SG CYS A 157 100.915 -4.568 0.267 1.00 2.62 S ATOM 0 H CYS A 157 97.830 -5.749 1.884 1.00 3.72 H new ATOM 0 HA CYS A 157 100.352 -4.859 2.938 1.00 3.15 H new ATOM 0 HB2 CYS A 157 98.557 -4.266 0.651 1.00 2.51 H new ATOM 0 HB3 CYS A 157 99.478 -2.892 1.229 1.00 2.51 H new ATOM 0 HG CYS A 157 100.687 -4.466 -1.009 1.00 2.62 H new ATOM 767 N ARG A 158 97.604 -3.339 3.809 1.00 3.04 N ATOM 768 CA ARG A 158 97.051 -2.314 4.691 1.00 3.06 C ATOM 769 C ARG A 158 97.826 -2.239 6.006 1.00 3.76 C ATOM 770 O ARG A 158 98.196 -1.156 6.459 1.00 3.88 O ATOM 771 CB ARG A 158 95.567 -2.583 4.967 1.00 3.18 C ATOM 772 CG ARG A 158 95.299 -3.903 5.673 1.00 3.57 C ATOM 773 CD ARG A 158 95.205 -3.719 7.179 1.00 4.14 C ATOM 774 NE ARG A 158 95.411 -4.973 7.899 1.00 4.64 N ATOM 775 CZ ARG A 158 95.353 -5.086 9.223 1.00 5.27 C ATOM 776 NH1 ARG A 158 95.096 -4.023 9.977 1.00 5.53 N ATOM 777 NH2 ARG A 158 95.552 -6.264 9.799 1.00 5.95 N ATOM 0 H ARG A 158 96.912 -3.974 3.412 1.00 3.04 H new ATOM 0 HA ARG A 158 97.146 -1.354 4.184 1.00 3.06 H new ATOM 0 HB2 ARG A 158 95.168 -1.770 5.574 1.00 3.18 H new ATOM 0 HB3 ARG A 158 95.024 -2.571 4.022 1.00 3.18 H new ATOM 0 HG2 ARG A 158 94.371 -4.335 5.299 1.00 3.57 H new ATOM 0 HG3 ARG A 158 96.096 -4.610 5.441 1.00 3.57 H new ATOM 0 HD2 ARG A 158 95.948 -2.990 7.502 1.00 4.14 H new ATOM 0 HD3 ARG A 158 94.227 -3.312 7.434 1.00 4.14 H new ATOM 0 HE ARG A 158 95.611 -5.812 7.354 1.00 4.64 H new ATOM 0 HH11 ARG A 158 94.942 -3.114 9.541 1.00 5.53 H new ATOM 0 HH12 ARG A 158 95.053 -4.116 10.992 1.00 5.53 H new ATOM 0 HH21 ARG A 158 95.750 -7.085 9.227 1.00 5.95 H new ATOM 0 HH22 ARG A 158 95.507 -6.349 10.814 1.00 5.95 H new ATOM 791 N SER A 159 98.075 -3.397 6.612 1.00 4.35 N ATOM 792 CA SER A 159 98.810 -3.460 7.869 1.00 5.07 C ATOM 793 C SER A 159 100.278 -3.103 7.658 1.00 5.04 C ATOM 794 O SER A 159 100.939 -2.592 8.561 1.00 5.56 O ATOM 795 CB SER A 159 98.695 -4.856 8.482 1.00 5.71 C ATOM 796 OG SER A 159 98.571 -4.788 9.892 1.00 6.02 O ATOM 0 H SER A 159 97.778 -4.304 6.252 1.00 4.35 H new ATOM 0 HA SER A 159 98.373 -2.734 8.554 1.00 5.07 H new ATOM 0 HB2 SER A 159 97.830 -5.370 8.063 1.00 5.71 H new ATOM 0 HB3 SER A 159 99.574 -5.445 8.220 1.00 5.71 H new ATOM 0 HG SER A 159 98.497 -5.694 10.258 1.00 6.02 H new ATOM 802 N LEU A 160 100.782 -3.381 6.460 1.00 4.50 N ATOM 803 CA LEU A 160 102.170 -3.091 6.129 1.00 4.49 C ATOM 804 C LEU A 160 102.429 -1.587 6.084 1.00 4.25 C ATOM 805 O LEU A 160 103.578 -1.147 6.131 1.00 4.39 O ATOM 806 CB LEU A 160 102.538 -3.726 4.784 1.00 4.13 C ATOM 807 CG LEU A 160 103.378 -5.000 4.878 1.00 4.38 C ATOM 808 CD1 LEU A 160 102.486 -6.217 5.063 1.00 4.84 C ATOM 809 CD2 LEU A 160 104.249 -5.157 3.640 1.00 4.59 C ATOM 0 H LEU A 160 100.248 -3.807 5.702 1.00 4.50 H new ATOM 0 HA LEU A 160 102.796 -3.519 6.912 1.00 4.49 H new ATOM 0 HB2 LEU A 160 101.619 -3.954 4.244 1.00 4.13 H new ATOM 0 HB3 LEU A 160 103.083 -2.992 4.190 1.00 4.13 H new ATOM 0 HG LEU A 160 104.029 -4.919 5.748 1.00 4.38 H new ATOM 0 HD11 LEU A 160 103.103 -7.114 5.128 1.00 4.84 H new ATOM 0 HD12 LEU A 160 101.907 -6.108 5.980 1.00 4.84 H new ATOM 0 HD13 LEU A 160 101.808 -6.304 4.214 1.00 4.84 H new ATOM 0 HD21 LEU A 160 104.840 -6.069 3.724 1.00 4.59 H new ATOM 0 HD22 LEU A 160 103.616 -5.215 2.755 1.00 4.59 H new ATOM 0 HD23 LEU A 160 104.916 -4.299 3.553 1.00 4.59 H new ATOM 821 N ILE A 161 101.360 -0.798 5.994 1.00 4.04 N ATOM 822 CA ILE A 161 101.492 0.653 5.943 1.00 4.02 C ATOM 823 C ILE A 161 101.026 1.295 7.245 1.00 4.66 C ATOM 824 O ILE A 161 99.829 1.475 7.469 1.00 4.65 O ATOM 825 CB ILE A 161 100.688 1.250 4.772 1.00 3.40 C ATOM 826 CG1 ILE A 161 101.007 0.507 3.472 1.00 2.89 C ATOM 827 CG2 ILE A 161 100.986 2.736 4.626 1.00 3.55 C ATOM 828 CD1 ILE A 161 99.780 -0.011 2.755 1.00 2.37 C ATOM 0 H ILE A 161 100.399 -1.138 5.955 1.00 4.04 H new ATOM 0 HA ILE A 161 102.550 0.868 5.794 1.00 4.02 H new ATOM 0 HB ILE A 161 99.625 1.132 4.984 1.00 3.40 H new ATOM 0 HG12 ILE A 161 101.552 1.175 2.806 1.00 2.89 H new ATOM 0 HG13 ILE A 161 101.668 -0.330 3.695 1.00 2.89 H new ATOM 0 HG21 ILE A 161 100.410 3.143 3.795 1.00 3.55 H new ATOM 0 HG22 ILE A 161 100.712 3.254 5.545 1.00 3.55 H new ATOM 0 HG23 ILE A 161 102.050 2.877 4.434 1.00 3.55 H new ATOM 0 HD11 ILE A 161 100.082 -0.526 1.843 1.00 2.37 H new ATOM 0 HD12 ILE A 161 99.245 -0.705 3.404 1.00 2.37 H new ATOM 0 HD13 ILE A 161 99.127 0.824 2.501 1.00 2.37 H new ATOM 840 N GLN A 162 101.982 1.640 8.103 1.00 5.30 N ATOM 841 CA GLN A 162 101.674 2.263 9.385 1.00 6.01 C ATOM 842 C GLN A 162 101.966 3.759 9.343 1.00 6.16 C ATOM 843 O GLN A 162 103.119 4.179 9.446 1.00 6.76 O ATOM 844 CB GLN A 162 102.484 1.606 10.503 1.00 6.80 C ATOM 845 CG GLN A 162 101.911 0.275 10.968 1.00 6.97 C ATOM 846 CD GLN A 162 100.840 0.440 12.028 1.00 7.56 C ATOM 847 OE1 GLN A 162 101.136 0.734 13.185 1.00 8.05 O ATOM 848 NE2 GLN A 162 99.586 0.249 11.635 1.00 7.77 N ATOM 0 H GLN A 162 102.978 1.498 7.933 1.00 5.30 H new ATOM 0 HA GLN A 162 100.612 2.122 9.585 1.00 6.01 H new ATOM 0 HB2 GLN A 162 103.506 1.451 10.157 1.00 6.80 H new ATOM 0 HB3 GLN A 162 102.534 2.287 11.352 1.00 6.80 H new ATOM 0 HG2 GLN A 162 101.492 -0.255 10.113 1.00 6.97 H new ATOM 0 HG3 GLN A 162 102.716 -0.345 11.363 1.00 6.97 H new ATOM 0 HE21 GLN A 162 99.387 0.006 10.664 1.00 7.77 H new ATOM 0 HE22 GLN A 162 98.822 0.345 12.304 1.00 7.77 H new ATOM 857 N LEU A 163 100.917 4.560 9.190 1.00 5.80 N ATOM 858 CA LEU A 163 101.066 6.009 9.132 1.00 6.11 C ATOM 859 C LEU A 163 99.805 6.708 9.633 1.00 6.27 C ATOM 860 O LEU A 163 98.728 6.112 9.675 1.00 6.00 O ATOM 861 CB LEU A 163 101.379 6.453 7.702 1.00 5.81 C ATOM 862 CG LEU A 163 102.868 6.622 7.388 1.00 6.22 C ATOM 863 CD1 LEU A 163 103.261 5.789 6.176 1.00 6.32 C ATOM 864 CD2 LEU A 163 103.202 8.090 7.158 1.00 6.57 C ATOM 0 H LEU A 163 99.956 4.231 9.104 1.00 5.80 H new ATOM 0 HA LEU A 163 101.895 6.291 9.781 1.00 6.11 H new ATOM 0 HB2 LEU A 163 100.958 5.723 7.011 1.00 5.81 H new ATOM 0 HB3 LEU A 163 100.873 7.400 7.513 1.00 5.81 H new ATOM 0 HG LEU A 163 103.440 6.268 8.246 1.00 6.22 H new ATOM 0 HD11 LEU A 163 104.323 5.924 5.971 1.00 6.32 H new ATOM 0 HD12 LEU A 163 103.061 4.737 6.378 1.00 6.32 H new ATOM 0 HD13 LEU A 163 102.681 6.109 5.311 1.00 6.32 H new ATOM 0 HD21 LEU A 163 104.264 8.191 6.936 1.00 6.57 H new ATOM 0 HD22 LEU A 163 102.618 8.469 6.319 1.00 6.57 H new ATOM 0 HD23 LEU A 163 102.962 8.662 8.054 1.00 6.57 H new ATOM 876 N ASP A 164 99.948 7.973 10.007 1.00 6.82 N ATOM 877 CA ASP A 164 98.822 8.757 10.502 1.00 7.11 C ATOM 878 C ASP A 164 98.038 9.369 9.346 1.00 6.85 C ATOM 879 O ASP A 164 98.618 9.810 8.354 1.00 6.80 O ATOM 880 CB ASP A 164 99.314 9.859 11.442 1.00 7.92 C ATOM 881 CG ASP A 164 98.367 10.094 12.601 1.00 8.46 C ATOM 882 OD1 ASP A 164 97.149 9.878 12.427 1.00 8.71 O ATOM 883 OD2 ASP A 164 98.841 10.498 13.683 1.00 8.87 O ATOM 0 H ASP A 164 100.833 8.479 9.977 1.00 6.82 H new ATOM 0 HA ASP A 164 98.160 8.090 11.054 1.00 7.11 H new ATOM 0 HB2 ASP A 164 100.297 9.591 11.828 1.00 7.92 H new ATOM 0 HB3 ASP A 164 99.434 10.785 10.880 1.00 7.92 H new ATOM 888 N CYS A 165 96.716 9.395 9.483 1.00 6.77 N ATOM 889 CA CYS A 165 95.854 9.952 8.449 1.00 6.61 C ATOM 890 C CYS A 165 96.143 11.435 8.240 1.00 7.27 C ATOM 891 O CYS A 165 95.767 12.274 9.059 1.00 7.79 O ATOM 892 CB CYS A 165 94.384 9.752 8.817 1.00 6.46 C ATOM 893 SG CYS A 165 93.240 9.887 7.407 1.00 5.92 S ATOM 0 H CYS A 165 96.220 9.037 10.299 1.00 6.77 H new ATOM 0 HA CYS A 165 96.061 9.426 7.517 1.00 6.61 H new ATOM 0 HB2 CYS A 165 94.265 8.770 9.275 1.00 6.46 H new ATOM 0 HB3 CYS A 165 94.105 10.490 9.569 1.00 6.46 H new ATOM 0 HG CYS A 165 93.889 9.680 6.300 1.00 5.92 H new ATOM 898 N ARG A 166 96.811 11.747 7.136 1.00 7.27 N ATOM 899 CA ARG A 166 97.154 13.127 6.814 1.00 7.93 C ATOM 900 C ARG A 166 95.911 13.914 6.409 1.00 8.10 C ATOM 901 O ARG A 166 95.668 15.002 6.926 1.00 0.00 O ATOM 902 CB ARG A 166 98.187 13.169 5.685 1.00 7.96 C ATOM 903 CG ARG A 166 99.346 12.206 5.887 1.00 7.80 C ATOM 904 CD ARG A 166 99.186 10.952 5.043 1.00 8.18 C ATOM 905 NE ARG A 166 99.907 11.049 3.776 1.00 8.38 N ATOM 906 CZ ARG A 166 101.220 10.866 3.654 1.00 8.69 C ATOM 907 NH1 ARG A 166 101.957 10.573 4.718 1.00 8.85 N ATOM 908 NH2 ARG A 166 101.796 10.975 2.465 1.00 9.07 N ATOM 0 H ARG A 166 97.126 11.063 6.448 1.00 7.27 H new ATOM 0 HA ARG A 166 97.581 13.587 7.705 1.00 7.93 H new ATOM 0 HB2 ARG A 166 97.692 12.937 4.742 1.00 7.96 H new ATOM 0 HB3 ARG A 166 98.578 14.183 5.599 1.00 7.96 H new ATOM 0 HG2 ARG A 166 100.281 12.702 5.628 1.00 7.80 H new ATOM 0 HG3 ARG A 166 99.412 11.931 6.940 1.00 7.80 H new ATOM 0 HD2 ARG A 166 99.550 10.090 5.602 1.00 8.18 H new ATOM 0 HD3 ARG A 166 98.128 10.780 4.846 1.00 8.18 H new ATOM 0 HE ARG A 166 99.373 11.270 2.936 1.00 8.38 H new ATOM 0 HH11 ARG A 166 101.518 10.487 5.635 1.00 8.85 H new ATOM 0 HH12 ARG A 166 102.963 10.434 4.619 1.00 8.85 H new ATOM 0 HH21 ARG A 166 101.233 11.199 1.644 1.00 9.07 H new ATOM 0 HH22 ARG A 166 102.802 10.835 2.371 1.00 9.07 H new