USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 490 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 63 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 64 SER OG : rot 180:sc= -0.832 USER MOD Set 2.1: A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 24 THR OG1 : rot 89:sc= 0.553 USER MOD Single : A 7 LYS NZ :NH3+ 155:sc= -1.48 (180deg=-2.76!) USER MOD Single : A 8 ASN : amide:sc= -2.43 K(o=-2.4,f=-1.2) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -140:sc= -0.446 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.098) USER MOD Single : A 29 ASN : amide:sc= -8.99! C(o=-9!,f=-22!) USER MOD Single : A 31 ASN : amide:sc= -0.141 K(o=-0.14,f=-0.65) USER MOD Single : A 33 HIS : no HD1:sc= -4.36! K(o=-4.4!,f=0.51) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 160:sc= 0.489 USER MOD Single : A 43 MET CE :methyl -153:sc= -0.2 (180deg=-0.841) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0748 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot -30:sc= 1.46 USER MOD Single : A 57 ASN : amide:sc= 0.358 K(o=0.36,f=-13!) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 HIS : no HE2:sc= -1.42! C(o=-1.4!,f=-9.1!) USER MOD Single : A 69 THR OG1 : rot 9:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 89 N GLY A 6 9.375 -4.273 -5.383 1.00 0.00 N ATOM 90 CA GLY A 6 8.184 -4.973 -5.842 1.00 0.00 C ATOM 91 C GLY A 6 7.670 -4.474 -7.178 1.00 0.00 C ATOM 92 O GLY A 6 8.108 -3.438 -7.678 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.405 -6.037 -5.921 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.398 -4.865 -5.095 1.00 0.00 H new ATOM 96 N LYS A 7 6.730 -5.221 -7.751 1.00 0.00 N ATOM 97 CA LYS A 7 6.138 -4.871 -9.037 1.00 0.00 C ATOM 98 C LYS A 7 5.550 -3.459 -9.001 1.00 0.00 C ATOM 99 O LYS A 7 5.136 -2.977 -7.944 1.00 0.00 O ATOM 100 CB LYS A 7 5.079 -5.904 -9.410 1.00 0.00 C ATOM 101 CG LYS A 7 4.529 -5.724 -10.807 1.00 0.00 C ATOM 102 CD LYS A 7 3.729 -6.938 -11.255 1.00 0.00 C ATOM 103 CE LYS A 7 4.626 -7.999 -11.870 1.00 0.00 C ATOM 104 NZ LYS A 7 5.499 -8.643 -10.851 1.00 0.00 N ATOM 0 H LYS A 7 6.360 -6.079 -7.341 1.00 0.00 H new ATOM 0 HA LYS A 7 6.915 -4.878 -9.801 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.509 -6.902 -9.323 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.259 -5.847 -8.695 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.895 -4.838 -10.837 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.350 -5.552 -11.503 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.197 -7.359 -10.402 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.976 -6.631 -11.981 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.012 -8.758 -12.354 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.245 -7.547 -12.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.768 -9.594 -11.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.355 -8.069 -10.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.985 -8.717 -9.950 1.00 0.00 H new ATOM 118 N ASN A 8 5.551 -2.783 -10.152 1.00 0.00 N ATOM 119 CA ASN A 8 5.056 -1.408 -10.236 1.00 0.00 C ATOM 120 C ASN A 8 3.669 -1.307 -10.873 1.00 0.00 C ATOM 121 O ASN A 8 3.005 -0.287 -10.748 1.00 0.00 O ATOM 122 CB ASN A 8 6.040 -0.552 -11.029 1.00 0.00 C ATOM 123 CG ASN A 8 5.780 0.929 -10.853 1.00 0.00 C ATOM 124 OD1 ASN A 8 4.974 1.520 -11.572 1.00 0.00 O ATOM 125 ND2 ASN A 8 6.464 1.538 -9.891 1.00 0.00 N ATOM 0 H ASN A 8 5.888 -3.164 -11.036 1.00 0.00 H new ATOM 0 HA ASN A 8 4.967 -1.044 -9.212 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.057 -0.781 -10.711 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.972 -0.808 -12.086 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.331 2.535 -9.724 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.122 1.008 -9.319 1.00 0.00 H new ATOM 132 N ALA A 9 3.239 -2.351 -11.559 1.00 0.00 N ATOM 133 CA ALA A 9 1.936 -2.348 -12.212 1.00 0.00 C ATOM 134 C ALA A 9 1.420 -3.770 -12.368 1.00 0.00 C ATOM 135 O ALA A 9 2.177 -4.677 -12.714 1.00 0.00 O ATOM 136 CB ALA A 9 2.033 -1.672 -13.571 1.00 0.00 C ATOM 0 H ALA A 9 3.771 -3.213 -11.680 1.00 0.00 H new ATOM 0 HA ALA A 9 1.235 -1.790 -11.591 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.054 -1.675 -14.050 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.370 -0.644 -13.443 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.744 -2.212 -14.196 1.00 0.00 H new ATOM 142 N TRP A 10 0.135 -3.968 -12.112 1.00 0.00 N ATOM 143 CA TRP A 10 -0.454 -5.295 -12.230 1.00 0.00 C ATOM 144 C TRP A 10 -1.587 -5.309 -13.252 1.00 0.00 C ATOM 145 O TRP A 10 -2.755 -5.432 -12.895 1.00 0.00 O ATOM 146 CB TRP A 10 -0.971 -5.770 -10.872 1.00 0.00 C ATOM 147 CG TRP A 10 0.114 -6.004 -9.869 1.00 0.00 C ATOM 148 CD1 TRP A 10 0.639 -7.205 -9.501 1.00 0.00 C ATOM 149 CD2 TRP A 10 0.802 -5.012 -9.102 1.00 0.00 C ATOM 150 NE1 TRP A 10 1.619 -7.021 -8.557 1.00 0.00 N ATOM 151 CE2 TRP A 10 1.736 -5.682 -8.295 1.00 0.00 C ATOM 152 CE3 TRP A 10 0.720 -3.622 -9.023 1.00 0.00 C ATOM 153 CZ2 TRP A 10 2.583 -5.011 -7.417 1.00 0.00 C ATOM 154 CZ3 TRP A 10 1.559 -2.953 -8.151 1.00 0.00 C ATOM 155 CH2 TRP A 10 2.482 -3.649 -7.358 1.00 0.00 C ATOM 0 H TRP A 10 -0.514 -3.236 -11.824 1.00 0.00 H new ATOM 0 HA TRP A 10 0.325 -5.975 -12.575 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.666 -5.029 -10.477 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.534 -6.693 -11.009 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.330 -8.162 -9.894 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.170 -7.761 -8.122 1.00 0.00 H new ATOM 0 HE3 TRP A 10 0.014 -3.078 -9.632 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.294 -5.547 -6.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 1.502 -1.877 -8.080 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.126 -3.099 -6.688 1.00 0.00 H new ATOM 166 N PRO A 11 -1.257 -5.193 -14.548 1.00 0.00 N ATOM 167 CA PRO A 11 -2.259 -5.205 -15.615 1.00 0.00 C ATOM 168 C PRO A 11 -3.144 -6.446 -15.554 1.00 0.00 C ATOM 169 O PRO A 11 -4.347 -6.380 -15.813 1.00 0.00 O ATOM 170 CB PRO A 11 -1.427 -5.203 -16.907 1.00 0.00 C ATOM 171 CG PRO A 11 -0.034 -5.542 -16.488 1.00 0.00 C ATOM 172 CD PRO A 11 0.107 -5.052 -15.076 1.00 0.00 C ATOM 0 HA PRO A 11 -2.940 -4.357 -15.539 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.810 -5.932 -17.621 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.463 -4.229 -17.395 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.140 -6.616 -16.547 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.697 -5.064 -17.141 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.824 -5.647 -14.510 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.451 -4.018 -15.038 1.00 0.00 H new ATOM 179 N GLU A 12 -2.539 -7.577 -15.210 1.00 0.00 N ATOM 180 CA GLU A 12 -3.266 -8.836 -15.116 1.00 0.00 C ATOM 181 C GLU A 12 -4.360 -8.792 -14.048 1.00 0.00 C ATOM 182 O GLU A 12 -5.176 -9.710 -13.957 1.00 0.00 O ATOM 183 CB GLU A 12 -2.302 -9.980 -14.829 1.00 0.00 C ATOM 184 CG GLU A 12 -1.452 -9.749 -13.600 1.00 0.00 C ATOM 185 CD GLU A 12 -0.014 -9.414 -13.942 1.00 0.00 C ATOM 186 OE1 GLU A 12 0.227 -8.303 -14.461 1.00 0.00 O ATOM 187 OE2 GLU A 12 0.870 -10.262 -13.696 1.00 0.00 O ATOM 0 H GLU A 12 -1.545 -7.647 -14.991 1.00 0.00 H new ATOM 0 HA GLU A 12 -3.753 -9.002 -16.077 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.870 -10.902 -14.702 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.651 -10.123 -15.691 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.881 -8.937 -13.013 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.475 -10.641 -12.974 1.00 0.00 H new ATOM 194 N LEU A 13 -4.385 -7.732 -13.242 1.00 0.00 N ATOM 195 CA LEU A 13 -5.399 -7.607 -12.203 1.00 0.00 C ATOM 196 C LEU A 13 -6.708 -7.084 -12.785 1.00 0.00 C ATOM 197 O LEU A 13 -7.782 -7.317 -12.230 1.00 0.00 O ATOM 198 CB LEU A 13 -4.922 -6.687 -11.071 1.00 0.00 C ATOM 199 CG LEU A 13 -3.973 -7.341 -10.064 1.00 0.00 C ATOM 200 CD1 LEU A 13 -3.676 -6.390 -8.915 1.00 0.00 C ATOM 201 CD2 LEU A 13 -4.562 -8.645 -9.541 1.00 0.00 C ATOM 0 H LEU A 13 -3.723 -6.958 -13.289 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.571 -8.600 -11.789 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.423 -5.824 -11.511 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.794 -6.312 -10.535 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.036 -7.568 -10.573 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.000 -6.872 -8.209 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.210 -5.485 -9.303 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.605 -6.131 -8.408 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.873 -9.095 -8.826 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.514 -8.443 -9.049 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.722 -9.331 -10.373 1.00 0.00 H new ATOM 213 N VAL A 14 -6.616 -6.380 -13.912 1.00 0.00 N ATOM 214 CA VAL A 14 -7.801 -5.828 -14.562 1.00 0.00 C ATOM 215 C VAL A 14 -8.797 -6.932 -14.903 1.00 0.00 C ATOM 216 O VAL A 14 -8.546 -7.760 -15.779 1.00 0.00 O ATOM 217 CB VAL A 14 -7.428 -5.066 -15.850 1.00 0.00 C ATOM 218 CG1 VAL A 14 -8.660 -4.437 -16.483 1.00 0.00 C ATOM 219 CG2 VAL A 14 -6.376 -4.007 -15.557 1.00 0.00 C ATOM 0 H VAL A 14 -5.738 -6.180 -14.391 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.260 -5.132 -13.860 1.00 0.00 H new ATOM 0 HB VAL A 14 -7.010 -5.780 -16.560 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.372 -3.905 -17.390 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.379 -5.217 -16.733 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.113 -3.737 -15.781 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -6.125 -3.479 -16.477 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.767 -3.298 -14.827 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -5.481 -4.484 -15.157 1.00 0.00 H new ATOM 229 N GLY A 15 -9.923 -6.946 -14.199 1.00 0.00 N ATOM 230 CA GLY A 15 -10.934 -7.957 -14.434 1.00 0.00 C ATOM 231 C GLY A 15 -11.182 -8.821 -13.213 1.00 0.00 C ATOM 232 O GLY A 15 -12.068 -9.676 -13.220 1.00 0.00 O ATOM 0 H GLY A 15 -10.153 -6.273 -13.468 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.865 -7.474 -14.729 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.625 -8.589 -15.266 1.00 0.00 H new ATOM 236 N LYS A 16 -10.401 -8.599 -12.159 1.00 0.00 N ATOM 237 CA LYS A 16 -10.551 -9.368 -10.928 1.00 0.00 C ATOM 238 C LYS A 16 -11.255 -8.538 -9.858 1.00 0.00 C ATOM 239 O LYS A 16 -11.600 -7.382 -10.089 1.00 0.00 O ATOM 240 CB LYS A 16 -9.185 -9.829 -10.416 1.00 0.00 C ATOM 241 CG LYS A 16 -8.651 -11.062 -11.125 1.00 0.00 C ATOM 242 CD LYS A 16 -9.310 -12.331 -10.611 1.00 0.00 C ATOM 243 CE LYS A 16 -9.460 -13.365 -11.715 1.00 0.00 C ATOM 244 NZ LYS A 16 -10.078 -14.623 -11.216 1.00 0.00 N ATOM 0 H LYS A 16 -9.662 -7.897 -12.133 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.160 -10.245 -11.147 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.469 -9.015 -10.533 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.259 -10.038 -9.349 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.824 -10.970 -12.197 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.573 -11.127 -10.981 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.715 -12.748 -9.798 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.290 -12.092 -10.199 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.072 -12.953 -12.517 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.481 -13.585 -12.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.163 -15.302 -11.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.481 -15.030 -10.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.022 -14.417 -10.832 1.00 0.00 H new ATOM 258 N SER A 17 -11.465 -9.132 -8.686 1.00 0.00 N ATOM 259 CA SER A 17 -12.129 -8.433 -7.589 1.00 0.00 C ATOM 260 C SER A 17 -11.180 -7.440 -6.932 1.00 0.00 C ATOM 261 O SER A 17 -9.986 -7.709 -6.791 1.00 0.00 O ATOM 262 CB SER A 17 -12.631 -9.431 -6.544 1.00 0.00 C ATOM 263 OG SER A 17 -11.588 -9.816 -5.664 1.00 0.00 O ATOM 0 H SER A 17 -11.187 -10.090 -8.472 1.00 0.00 H new ATOM 0 HA SER A 17 -12.979 -7.890 -8.001 1.00 0.00 H new ATOM 0 HB2 SER A 17 -13.446 -8.986 -5.974 1.00 0.00 H new ATOM 0 HB3 SER A 17 -13.034 -10.312 -7.043 1.00 0.00 H new ATOM 0 HG SER A 17 -11.658 -10.775 -5.473 1.00 0.00 H new ATOM 269 N GLY A 18 -11.715 -6.294 -6.519 1.00 0.00 N ATOM 270 CA GLY A 18 -10.895 -5.285 -5.872 1.00 0.00 C ATOM 271 C GLY A 18 -10.037 -5.872 -4.769 1.00 0.00 C ATOM 272 O GLY A 18 -8.909 -5.429 -4.544 1.00 0.00 O ATOM 0 H GLY A 18 -12.699 -6.047 -6.621 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.255 -4.808 -6.614 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.537 -4.508 -5.457 1.00 0.00 H new ATOM 276 N ASN A 19 -10.569 -6.888 -4.093 1.00 0.00 N ATOM 277 CA ASN A 19 -9.842 -7.548 -3.017 1.00 0.00 C ATOM 278 C ASN A 19 -8.725 -8.407 -3.589 1.00 0.00 C ATOM 279 O ASN A 19 -7.638 -8.497 -3.017 1.00 0.00 O ATOM 280 CB ASN A 19 -10.792 -8.406 -2.178 1.00 0.00 C ATOM 281 CG ASN A 19 -10.579 -8.213 -0.689 1.00 0.00 C ATOM 282 OD1 ASN A 19 -9.446 -8.109 -0.220 1.00 0.00 O ATOM 283 ND2 ASN A 19 -11.673 -8.164 0.064 1.00 0.00 N ATOM 0 H ASN A 19 -11.498 -7.269 -4.272 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.405 -6.785 -2.374 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.822 -8.156 -2.431 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -10.648 -9.457 -2.430 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.593 -8.036 1.073 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -12.593 -8.255 -0.367 1.00 0.00 H new ATOM 290 N MET A 20 -9.002 -9.028 -4.729 1.00 0.00 N ATOM 291 CA MET A 20 -8.023 -9.872 -5.396 1.00 0.00 C ATOM 292 C MET A 20 -6.877 -9.018 -5.918 1.00 0.00 C ATOM 293 O MET A 20 -5.710 -9.403 -5.839 1.00 0.00 O ATOM 294 CB MET A 20 -8.680 -10.637 -6.546 1.00 0.00 C ATOM 295 CG MET A 20 -7.986 -11.944 -6.887 1.00 0.00 C ATOM 296 SD MET A 20 -6.764 -11.757 -8.199 1.00 0.00 S ATOM 297 CE MET A 20 -5.445 -12.797 -7.578 1.00 0.00 C ATOM 0 H MET A 20 -9.899 -8.962 -5.210 1.00 0.00 H new ATOM 0 HA MET A 20 -7.630 -10.594 -4.680 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.718 -10.844 -6.286 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.694 -10.002 -7.432 1.00 0.00 H new ATOM 0 HG2 MET A 20 -7.498 -12.336 -5.994 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.732 -12.678 -7.192 1.00 0.00 H new ATOM 0 HE1 MET A 20 -4.612 -12.786 -8.281 1.00 0.00 H new ATOM 0 HE2 MET A 20 -5.109 -12.421 -6.612 1.00 0.00 H new ATOM 0 HE3 MET A 20 -5.810 -13.818 -7.463 1.00 0.00 H new ATOM 307 N ALA A 21 -7.222 -7.847 -6.442 1.00 0.00 N ATOM 308 CA ALA A 21 -6.229 -6.922 -6.967 1.00 0.00 C ATOM 309 C ALA A 21 -5.335 -6.407 -5.847 1.00 0.00 C ATOM 310 O ALA A 21 -4.118 -6.599 -5.871 1.00 0.00 O ATOM 311 CB ALA A 21 -6.910 -5.766 -7.683 1.00 0.00 C ATOM 0 H ALA A 21 -8.184 -7.517 -6.514 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.605 -7.453 -7.686 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.155 -5.082 -8.070 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.508 -6.151 -8.509 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.556 -5.235 -6.984 1.00 0.00 H new ATOM 317 N ALA A 22 -5.946 -5.771 -4.852 1.00 0.00 N ATOM 318 CA ALA A 22 -5.197 -5.243 -3.717 1.00 0.00 C ATOM 319 C ALA A 22 -4.339 -6.334 -3.086 1.00 0.00 C ATOM 320 O ALA A 22 -3.184 -6.101 -2.730 1.00 0.00 O ATOM 321 CB ALA A 22 -6.143 -4.648 -2.684 1.00 0.00 C ATOM 0 H ALA A 22 -6.952 -5.609 -4.808 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.539 -4.453 -4.079 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.567 -4.259 -1.844 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.715 -3.839 -3.138 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.826 -5.420 -2.329 1.00 0.00 H new ATOM 327 N ALA A 23 -4.913 -7.527 -2.957 1.00 0.00 N ATOM 328 CA ALA A 23 -4.204 -8.658 -2.376 1.00 0.00 C ATOM 329 C ALA A 23 -2.970 -9.007 -3.197 1.00 0.00 C ATOM 330 O ALA A 23 -1.892 -9.229 -2.650 1.00 0.00 O ATOM 331 CB ALA A 23 -5.127 -9.863 -2.269 1.00 0.00 C ATOM 0 H ALA A 23 -5.869 -7.733 -3.248 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.877 -8.376 -1.375 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.583 -10.701 -1.833 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.978 -9.614 -1.635 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.482 -10.139 -3.262 1.00 0.00 H new ATOM 337 N THR A 24 -3.133 -9.053 -4.517 1.00 0.00 N ATOM 338 CA THR A 24 -2.026 -9.380 -5.408 1.00 0.00 C ATOM 339 C THR A 24 -0.904 -8.355 -5.278 1.00 0.00 C ATOM 340 O THR A 24 0.274 -8.713 -5.268 1.00 0.00 O ATOM 341 CB THR A 24 -2.504 -9.448 -6.859 1.00 0.00 C ATOM 342 OG1 THR A 24 -3.594 -10.345 -6.987 1.00 0.00 O ATOM 343 CG2 THR A 24 -1.423 -9.894 -7.822 1.00 0.00 C ATOM 0 H THR A 24 -4.017 -8.869 -4.990 1.00 0.00 H new ATOM 0 HA THR A 24 -1.640 -10.357 -5.118 1.00 0.00 H new ATOM 0 HB THR A 24 -2.800 -8.431 -7.116 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.434 -9.862 -6.842 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.826 -9.921 -8.834 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.589 -9.193 -7.783 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.075 -10.889 -7.543 1.00 0.00 H new ATOM 351 N VAL A 25 -1.275 -7.082 -5.177 1.00 0.00 N ATOM 352 CA VAL A 25 -0.292 -6.012 -5.045 1.00 0.00 C ATOM 353 C VAL A 25 0.447 -6.106 -3.715 1.00 0.00 C ATOM 354 O VAL A 25 1.675 -6.155 -3.680 1.00 0.00 O ATOM 355 CB VAL A 25 -0.947 -4.619 -5.171 1.00 0.00 C ATOM 356 CG1 VAL A 25 0.104 -3.520 -5.110 1.00 0.00 C ATOM 357 CG2 VAL A 25 -1.761 -4.522 -6.456 1.00 0.00 C ATOM 0 H VAL A 25 -2.245 -6.767 -5.184 1.00 0.00 H new ATOM 0 HA VAL A 25 0.421 -6.136 -5.860 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.625 -4.483 -4.328 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.380 -2.548 -5.201 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.633 -3.575 -4.158 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.814 -3.649 -5.927 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.214 -3.533 -6.526 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.108 -4.683 -7.314 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.544 -5.280 -6.449 1.00 0.00 H new ATOM 367 N GLU A 26 -0.302 -6.128 -2.620 1.00 0.00 N ATOM 368 CA GLU A 26 0.294 -6.207 -1.294 1.00 0.00 C ATOM 369 C GLU A 26 1.015 -7.535 -1.075 1.00 0.00 C ATOM 370 O GLU A 26 1.922 -7.624 -0.247 1.00 0.00 O ATOM 371 CB GLU A 26 -0.781 -6.000 -0.231 1.00 0.00 C ATOM 372 CG GLU A 26 -1.325 -4.585 -0.226 1.00 0.00 C ATOM 373 CD GLU A 26 -2.825 -4.525 -0.027 1.00 0.00 C ATOM 374 OE1 GLU A 26 -3.364 -5.384 0.701 1.00 0.00 O ATOM 375 OE2 GLU A 26 -3.461 -3.613 -0.599 1.00 0.00 O ATOM 0 H GLU A 26 -1.321 -6.092 -2.624 1.00 0.00 H new ATOM 0 HA GLU A 26 1.040 -5.417 -1.212 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.599 -6.700 -0.404 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.367 -6.230 0.750 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.837 -4.017 0.566 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.070 -4.101 -1.169 1.00 0.00 H new ATOM 382 N ARG A 27 0.619 -8.563 -1.820 1.00 0.00 N ATOM 383 CA ARG A 27 1.247 -9.874 -1.695 1.00 0.00 C ATOM 384 C ARG A 27 2.521 -9.947 -2.531 1.00 0.00 C ATOM 385 O ARG A 27 3.587 -10.295 -2.024 1.00 0.00 O ATOM 386 CB ARG A 27 0.281 -10.981 -2.122 1.00 0.00 C ATOM 387 CG ARG A 27 0.708 -12.365 -1.664 1.00 0.00 C ATOM 388 CD ARG A 27 0.488 -13.408 -2.749 1.00 0.00 C ATOM 389 NE ARG A 27 -0.926 -13.561 -3.085 1.00 0.00 N ATOM 390 CZ ARG A 27 -1.779 -14.307 -2.384 1.00 0.00 C ATOM 391 NH1 ARG A 27 -1.368 -14.970 -1.310 1.00 0.00 N ATOM 392 NH2 ARG A 27 -3.049 -14.390 -2.760 1.00 0.00 N ATOM 0 H ARG A 27 -0.129 -8.514 -2.512 1.00 0.00 H new ATOM 0 HA ARG A 27 1.507 -10.020 -0.647 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.709 -10.763 -1.721 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.193 -10.977 -3.208 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.761 -12.347 -1.384 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.146 -12.643 -0.772 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.044 -13.124 -3.643 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.887 -14.366 -2.417 1.00 0.00 H new ATOM 0 HE ARG A 27 -1.281 -13.068 -3.904 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -0.393 -14.910 -1.016 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.027 -15.539 -0.779 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.371 -13.883 -3.585 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -3.703 -14.961 -2.224 1.00 0.00 H new ATOM 406 N GLU A 28 2.406 -9.612 -3.813 1.00 0.00 N ATOM 407 CA GLU A 28 3.553 -9.634 -4.713 1.00 0.00 C ATOM 408 C GLU A 28 4.555 -8.552 -4.333 1.00 0.00 C ATOM 409 O GLU A 28 5.766 -8.753 -4.421 1.00 0.00 O ATOM 410 CB GLU A 28 3.101 -9.444 -6.162 1.00 0.00 C ATOM 411 CG GLU A 28 2.236 -10.581 -6.681 1.00 0.00 C ATOM 412 CD GLU A 28 2.250 -10.679 -8.194 1.00 0.00 C ATOM 413 OE1 GLU A 28 2.170 -9.623 -8.856 1.00 0.00 O ATOM 414 OE2 GLU A 28 2.342 -11.809 -8.716 1.00 0.00 O ATOM 0 H GLU A 28 1.531 -9.323 -4.251 1.00 0.00 H new ATOM 0 HA GLU A 28 4.038 -10.606 -4.621 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.545 -8.510 -6.241 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.980 -9.347 -6.799 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.586 -11.522 -6.256 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.211 -10.438 -6.339 1.00 0.00 H new ATOM 421 N ASN A 29 4.039 -7.406 -3.905 1.00 0.00 N ATOM 422 CA ASN A 29 4.881 -6.286 -3.504 1.00 0.00 C ATOM 423 C ASN A 29 4.648 -5.934 -2.039 1.00 0.00 C ATOM 424 O ASN A 29 3.938 -4.978 -1.720 1.00 0.00 O ATOM 425 CB ASN A 29 4.598 -5.076 -4.394 1.00 0.00 C ATOM 426 CG ASN A 29 5.482 -3.891 -4.058 1.00 0.00 C ATOM 427 OD1 ASN A 29 5.926 -3.736 -2.915 1.00 0.00 O ATOM 428 ND2 ASN A 29 5.751 -3.053 -5.055 1.00 0.00 N ATOM 0 H ASN A 29 3.038 -7.228 -3.827 1.00 0.00 H new ATOM 0 HA ASN A 29 5.925 -6.576 -3.622 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.748 -5.353 -5.437 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.552 -4.787 -4.288 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.347 -2.241 -4.892 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.362 -3.222 -5.982 1.00 0.00 H new ATOM 435 N ARG A 30 5.261 -6.712 -1.154 1.00 0.00 N ATOM 436 CA ARG A 30 5.134 -6.500 0.284 1.00 0.00 C ATOM 437 C ARG A 30 5.714 -5.151 0.721 1.00 0.00 C ATOM 438 O ARG A 30 5.644 -4.799 1.898 1.00 0.00 O ATOM 439 CB ARG A 30 5.829 -7.635 1.041 1.00 0.00 C ATOM 440 CG ARG A 30 5.104 -8.057 2.309 1.00 0.00 C ATOM 441 CD ARG A 30 4.850 -9.557 2.334 1.00 0.00 C ATOM 442 NE ARG A 30 4.894 -10.095 3.694 1.00 0.00 N ATOM 443 CZ ARG A 30 3.869 -10.697 4.297 1.00 0.00 C ATOM 444 NH1 ARG A 30 2.709 -10.857 3.669 1.00 0.00 N ATOM 445 NH2 ARG A 30 4.007 -11.145 5.537 1.00 0.00 N ATOM 0 H ARG A 30 5.855 -7.501 -1.409 1.00 0.00 H new ATOM 0 HA ARG A 30 4.070 -6.493 0.522 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.920 -8.498 0.381 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.841 -7.322 1.298 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.696 -7.773 3.179 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.155 -7.525 2.381 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.876 -9.768 1.891 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.595 -10.062 1.720 1.00 0.00 H new ATOM 0 HE ARG A 30 5.766 -10.003 4.215 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.595 -10.517 2.714 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.933 -11.319 4.142 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.895 -11.028 6.026 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.225 -11.606 6.003 1.00 0.00 H new ATOM 459 N ASN A 31 6.288 -4.397 -0.217 1.00 0.00 N ATOM 460 CA ASN A 31 6.870 -3.099 0.104 1.00 0.00 C ATOM 461 C ASN A 31 5.864 -1.967 -0.107 1.00 0.00 C ATOM 462 O ASN A 31 6.083 -0.840 0.339 1.00 0.00 O ATOM 463 CB ASN A 31 8.114 -2.857 -0.746 1.00 0.00 C ATOM 464 CG ASN A 31 8.813 -1.559 -0.398 1.00 0.00 C ATOM 465 OD1 ASN A 31 8.491 -0.502 -0.938 1.00 0.00 O ATOM 466 ND2 ASN A 31 9.780 -1.633 0.510 1.00 0.00 N ATOM 0 H ASN A 31 6.361 -4.663 -1.199 1.00 0.00 H new ATOM 0 HA ASN A 31 7.148 -3.109 1.158 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.808 -3.687 -0.612 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.833 -2.843 -1.799 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.288 -0.792 0.784 1.00 0.00 H new ATOM 0 HD22 ASN A 31 10.015 -2.531 0.933 1.00 0.00 H new ATOM 473 N VAL A 32 4.767 -2.270 -0.796 1.00 0.00 N ATOM 474 CA VAL A 32 3.740 -1.272 -1.068 1.00 0.00 C ATOM 475 C VAL A 32 2.346 -1.876 -0.946 1.00 0.00 C ATOM 476 O VAL A 32 2.195 -3.097 -0.937 1.00 0.00 O ATOM 477 CB VAL A 32 3.920 -0.669 -2.477 1.00 0.00 C ATOM 478 CG1 VAL A 32 5.368 -0.248 -2.689 1.00 0.00 C ATOM 479 CG2 VAL A 32 3.487 -1.656 -3.553 1.00 0.00 C ATOM 0 H VAL A 32 4.568 -3.196 -1.175 1.00 0.00 H new ATOM 0 HA VAL A 32 3.847 -0.480 -0.327 1.00 0.00 H new ATOM 0 HB VAL A 32 3.284 0.213 -2.555 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.481 0.176 -3.687 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.642 0.499 -1.944 1.00 0.00 H new ATOM 0 HG13 VAL A 32 6.018 -1.117 -2.588 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.624 -1.206 -4.536 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.090 -2.561 -3.481 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.436 -1.909 -3.413 1.00 0.00 H new ATOM 489 N HIS A 33 1.327 -1.022 -0.862 1.00 0.00 N ATOM 490 CA HIS A 33 -0.049 -1.506 -0.757 1.00 0.00 C ATOM 491 C HIS A 33 -0.961 -0.768 -1.730 1.00 0.00 C ATOM 492 O HIS A 33 -0.592 0.274 -2.275 1.00 0.00 O ATOM 493 CB HIS A 33 -0.569 -1.396 0.684 1.00 0.00 C ATOM 494 CG HIS A 33 -0.815 0.003 1.159 1.00 0.00 C ATOM 495 ND1 HIS A 33 -1.363 0.287 2.393 1.00 0.00 N ATOM 496 CD2 HIS A 33 -0.582 1.199 0.572 1.00 0.00 C ATOM 497 CE1 HIS A 33 -1.455 1.596 2.542 1.00 0.00 C ATOM 498 NE2 HIS A 33 -0.987 2.173 1.451 1.00 0.00 N ATOM 0 H HIS A 33 1.425 -0.007 -0.864 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.054 -2.562 -1.028 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.498 -1.960 0.764 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.150 -1.870 1.352 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -0.156 1.359 -0.408 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.847 2.107 3.409 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -0.935 3.178 1.288 1.00 0.00 H new ATOM 507 N ALA A 34 -2.137 -1.332 -1.975 1.00 0.00 N ATOM 508 CA ALA A 34 -3.076 -0.735 -2.911 1.00 0.00 C ATOM 509 C ALA A 34 -4.371 -0.318 -2.229 1.00 0.00 C ATOM 510 O ALA A 34 -4.887 -1.022 -1.361 1.00 0.00 O ATOM 511 CB ALA A 34 -3.367 -1.700 -4.048 1.00 0.00 C ATOM 0 H ALA A 34 -2.460 -2.197 -1.541 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.613 0.166 -3.312 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.071 -1.242 -4.743 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.441 -1.934 -4.572 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.798 -2.617 -3.646 1.00 0.00 H new ATOM 517 N ILE A 35 -4.895 0.830 -2.645 1.00 0.00 N ATOM 518 CA ILE A 35 -6.139 1.350 -2.098 1.00 0.00 C ATOM 519 C ILE A 35 -7.301 1.039 -3.033 1.00 0.00 C ATOM 520 O ILE A 35 -7.382 1.574 -4.144 1.00 0.00 O ATOM 521 CB ILE A 35 -6.067 2.869 -1.873 1.00 0.00 C ATOM 522 CG1 ILE A 35 -4.791 3.237 -1.113 1.00 0.00 C ATOM 523 CG2 ILE A 35 -7.299 3.350 -1.119 1.00 0.00 C ATOM 524 CD1 ILE A 35 -4.642 4.723 -0.866 1.00 0.00 C ATOM 0 H ILE A 35 -4.474 1.419 -3.363 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.298 0.863 -1.136 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.042 3.364 -2.844 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.784 2.715 -0.156 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.927 2.882 -1.675 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.235 4.427 -0.967 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.193 3.118 -1.698 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.352 2.849 -0.152 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.716 4.910 -0.323 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.616 5.250 -1.820 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.487 5.080 -0.277 1.00 0.00 H new ATOM 536 N VAL A 36 -8.191 0.162 -2.589 1.00 0.00 N ATOM 537 CA VAL A 36 -9.337 -0.228 -3.392 1.00 0.00 C ATOM 538 C VAL A 36 -10.465 0.791 -3.301 1.00 0.00 C ATOM 539 O VAL A 36 -10.929 1.133 -2.213 1.00 0.00 O ATOM 540 CB VAL A 36 -9.860 -1.619 -2.977 1.00 0.00 C ATOM 541 CG1 VAL A 36 -10.617 -1.554 -1.655 1.00 0.00 C ATOM 542 CG2 VAL A 36 -10.733 -2.209 -4.073 1.00 0.00 C ATOM 0 H VAL A 36 -8.140 -0.292 -1.677 1.00 0.00 H new ATOM 0 HA VAL A 36 -8.996 -0.270 -4.426 1.00 0.00 H new ATOM 0 HB VAL A 36 -9.000 -2.273 -2.833 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -10.973 -2.550 -1.390 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -9.953 -1.186 -0.873 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -11.468 -0.880 -1.756 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -11.093 -3.190 -3.763 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -11.583 -1.551 -4.255 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -10.150 -2.309 -4.988 1.00 0.00 H new ATOM 552 N LEU A 37 -10.902 1.261 -4.460 1.00 0.00 N ATOM 553 CA LEU A 37 -11.979 2.234 -4.542 1.00 0.00 C ATOM 554 C LEU A 37 -12.659 2.151 -5.899 1.00 0.00 C ATOM 555 O LEU A 37 -12.086 1.630 -6.855 1.00 0.00 O ATOM 556 CB LEU A 37 -11.457 3.649 -4.306 1.00 0.00 C ATOM 557 CG LEU A 37 -10.054 3.935 -4.847 1.00 0.00 C ATOM 558 CD1 LEU A 37 -10.123 4.468 -6.272 1.00 0.00 C ATOM 559 CD2 LEU A 37 -9.343 4.924 -3.942 1.00 0.00 C ATOM 0 H LEU A 37 -10.522 0.980 -5.364 1.00 0.00 H new ATOM 0 HA LEU A 37 -12.705 2.002 -3.763 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -12.153 4.354 -4.760 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -11.460 3.844 -3.234 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.490 3.003 -4.863 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.115 4.664 -6.636 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -10.603 3.729 -6.914 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -10.701 5.392 -6.287 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.345 5.123 -4.333 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -9.910 5.854 -3.903 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -9.263 4.506 -2.938 1.00 0.00 H new ATOM 571 N LYS A 38 -13.879 2.662 -5.985 1.00 0.00 N ATOM 572 CA LYS A 38 -14.624 2.626 -7.235 1.00 0.00 C ATOM 573 C LYS A 38 -14.355 3.862 -8.085 1.00 0.00 C ATOM 574 O LYS A 38 -13.998 4.925 -7.572 1.00 0.00 O ATOM 575 CB LYS A 38 -16.126 2.504 -6.960 1.00 0.00 C ATOM 576 CG LYS A 38 -16.500 1.302 -6.106 1.00 0.00 C ATOM 577 CD LYS A 38 -16.380 1.605 -4.619 1.00 0.00 C ATOM 578 CE LYS A 38 -15.391 0.672 -3.936 1.00 0.00 C ATOM 579 NZ LYS A 38 -15.938 -0.704 -3.781 1.00 0.00 N ATOM 0 H LYS A 38 -14.372 3.104 -5.209 1.00 0.00 H new ATOM 0 HA LYS A 38 -14.286 1.751 -7.791 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -16.469 3.411 -6.463 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -16.656 2.441 -7.911 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -17.522 0.998 -6.334 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -15.854 0.461 -6.359 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -16.061 2.638 -4.482 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -17.358 1.508 -4.147 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -14.469 0.632 -4.517 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -15.133 1.072 -2.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -15.233 -1.307 -3.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -16.803 -0.671 -3.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -16.160 -1.097 -4.718 1.00 0.00 H new ATOM 593 N GLU A 39 -14.542 3.710 -9.393 1.00 0.00 N ATOM 594 CA GLU A 39 -14.329 4.801 -10.339 1.00 0.00 C ATOM 595 C GLU A 39 -15.010 6.085 -9.871 1.00 0.00 C ATOM 596 O GLU A 39 -16.236 6.148 -9.765 1.00 0.00 O ATOM 597 CB GLU A 39 -14.855 4.404 -11.720 1.00 0.00 C ATOM 598 CG GLU A 39 -14.468 5.375 -12.820 1.00 0.00 C ATOM 599 CD GLU A 39 -14.070 4.669 -14.101 1.00 0.00 C ATOM 600 OE1 GLU A 39 -13.244 3.734 -14.030 1.00 0.00 O ATOM 601 OE2 GLU A 39 -14.586 5.048 -15.172 1.00 0.00 O ATOM 0 H GLU A 39 -14.843 2.836 -9.824 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.257 4.991 -10.399 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -14.477 3.413 -11.972 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -15.942 4.330 -11.678 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -15.305 6.043 -13.022 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -13.640 5.996 -12.478 1.00 0.00 H new ATOM 608 N GLY A 40 -14.204 7.104 -9.593 1.00 0.00 N ATOM 609 CA GLY A 40 -14.739 8.374 -9.138 1.00 0.00 C ATOM 610 C GLY A 40 -14.325 8.706 -7.717 1.00 0.00 C ATOM 611 O GLY A 40 -14.582 9.807 -7.231 1.00 0.00 O ATOM 0 H GLY A 40 -13.188 7.073 -9.675 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -14.401 9.167 -9.806 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.827 8.348 -9.199 1.00 0.00 H new ATOM 615 N SER A 41 -13.683 7.751 -7.046 1.00 0.00 N ATOM 616 CA SER A 41 -13.237 7.953 -5.674 1.00 0.00 C ATOM 617 C SER A 41 -12.075 8.943 -5.617 1.00 0.00 C ATOM 618 O SER A 41 -11.839 9.692 -6.563 1.00 0.00 O ATOM 619 CB SER A 41 -12.825 6.618 -5.054 1.00 0.00 C ATOM 620 OG SER A 41 -12.479 6.772 -3.689 1.00 0.00 O ATOM 0 H SER A 41 -13.462 6.833 -7.431 1.00 0.00 H new ATOM 0 HA SER A 41 -14.066 8.370 -5.103 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.643 5.903 -5.146 1.00 0.00 H new ATOM 0 HB3 SER A 41 -11.978 6.205 -5.602 1.00 0.00 H new ATOM 0 HG SER A 41 -12.532 5.904 -3.238 1.00 0.00 H new ATOM 626 N ALA A 42 -11.352 8.938 -4.500 1.00 0.00 N ATOM 627 CA ALA A 42 -10.218 9.831 -4.315 1.00 0.00 C ATOM 628 C ALA A 42 -8.992 9.305 -5.049 1.00 0.00 C ATOM 629 O ALA A 42 -8.269 8.446 -4.543 1.00 0.00 O ATOM 630 CB ALA A 42 -9.918 10.004 -2.835 1.00 0.00 C ATOM 0 H ALA A 42 -11.535 8.322 -3.708 1.00 0.00 H new ATOM 0 HA ALA A 42 -10.475 10.804 -4.734 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -9.067 10.674 -2.712 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -10.789 10.427 -2.334 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -9.682 9.035 -2.396 1.00 0.00 H new ATOM 636 N MET A 43 -8.770 9.822 -6.247 1.00 0.00 N ATOM 637 CA MET A 43 -7.644 9.405 -7.058 1.00 0.00 C ATOM 638 C MET A 43 -6.721 10.569 -7.355 1.00 0.00 C ATOM 639 O MET A 43 -6.943 11.332 -8.295 1.00 0.00 O ATOM 640 CB MET A 43 -8.134 8.768 -8.359 1.00 0.00 C ATOM 641 CG MET A 43 -7.072 7.951 -9.070 1.00 0.00 C ATOM 642 SD MET A 43 -6.219 8.885 -10.356 1.00 0.00 S ATOM 643 CE MET A 43 -7.554 9.171 -11.516 1.00 0.00 C ATOM 0 H MET A 43 -9.359 10.534 -6.678 1.00 0.00 H new ATOM 0 HA MET A 43 -7.078 8.664 -6.494 1.00 0.00 H new ATOM 0 HB2 MET A 43 -8.989 8.127 -8.141 1.00 0.00 H new ATOM 0 HB3 MET A 43 -8.486 9.553 -9.028 1.00 0.00 H new ATOM 0 HG2 MET A 43 -6.344 7.596 -8.341 1.00 0.00 H new ATOM 0 HG3 MET A 43 -7.534 7.069 -9.513 1.00 0.00 H new ATOM 0 HE1 MET A 43 -7.145 9.285 -12.520 1.00 0.00 H new ATOM 0 HE2 MET A 43 -8.240 8.324 -11.498 1.00 0.00 H new ATOM 0 HE3 MET A 43 -8.090 10.078 -11.237 1.00 0.00 H new ATOM 653 N THR A 44 -5.678 10.689 -6.550 1.00 0.00 N ATOM 654 CA THR A 44 -4.709 11.751 -6.726 1.00 0.00 C ATOM 655 C THR A 44 -3.689 11.363 -7.787 1.00 0.00 C ATOM 656 O THR A 44 -3.455 10.174 -8.029 1.00 0.00 O ATOM 657 CB THR A 44 -3.999 12.065 -5.407 1.00 0.00 C ATOM 658 OG1 THR A 44 -4.186 11.017 -4.473 1.00 0.00 O ATOM 659 CG2 THR A 44 -4.476 13.346 -4.759 1.00 0.00 C ATOM 0 H THR A 44 -5.483 10.063 -5.769 1.00 0.00 H new ATOM 0 HA THR A 44 -5.240 12.645 -7.053 1.00 0.00 H new ATOM 0 HB THR A 44 -2.947 12.179 -5.668 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.723 11.237 -3.638 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.932 13.508 -3.829 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.298 14.183 -5.434 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.543 13.271 -4.547 1.00 0.00 H new ATOM 667 N LYS A 45 -3.091 12.370 -8.413 1.00 0.00 N ATOM 668 CA LYS A 45 -2.093 12.146 -9.449 1.00 0.00 C ATOM 669 C LYS A 45 -0.714 11.933 -8.836 1.00 0.00 C ATOM 670 O LYS A 45 0.134 11.252 -9.413 1.00 0.00 O ATOM 671 CB LYS A 45 -2.058 13.325 -10.413 1.00 0.00 C ATOM 672 CG LYS A 45 -3.097 13.239 -11.521 1.00 0.00 C ATOM 673 CD LYS A 45 -2.707 14.090 -12.719 1.00 0.00 C ATOM 674 CE LYS A 45 -2.125 13.246 -13.840 1.00 0.00 C ATOM 675 NZ LYS A 45 -1.654 14.084 -14.976 1.00 0.00 N ATOM 0 H LYS A 45 -3.282 13.353 -8.219 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.370 11.246 -9.998 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.213 14.247 -9.852 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.066 13.388 -10.861 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.212 12.201 -11.833 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.064 13.567 -11.140 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.582 14.627 -13.084 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -1.978 14.840 -12.411 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -1.294 12.655 -13.456 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.879 12.543 -14.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -1.264 13.472 -15.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.452 14.630 -15.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.916 14.737 -14.643 1.00 0.00 H new ATOM 689 N ASP A 46 -0.499 12.521 -7.659 1.00 0.00 N ATOM 690 CA ASP A 46 0.775 12.401 -6.952 1.00 0.00 C ATOM 691 C ASP A 46 1.288 10.961 -6.987 1.00 0.00 C ATOM 692 O ASP A 46 0.549 10.023 -6.693 1.00 0.00 O ATOM 693 CB ASP A 46 0.615 12.864 -5.500 1.00 0.00 C ATOM 694 CG ASP A 46 1.669 13.874 -5.092 1.00 0.00 C ATOM 695 OD1 ASP A 46 2.804 13.791 -5.608 1.00 0.00 O ATOM 696 OD2 ASP A 46 1.360 14.748 -4.254 1.00 0.00 O ATOM 0 H ASP A 46 -1.195 13.088 -7.174 1.00 0.00 H new ATOM 0 HA ASP A 46 1.505 13.036 -7.454 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -0.374 13.303 -5.369 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.670 11.999 -4.838 1.00 0.00 H new ATOM 701 N PHE A 47 2.553 10.797 -7.357 1.00 0.00 N ATOM 702 CA PHE A 47 3.160 9.473 -7.447 1.00 0.00 C ATOM 703 C PHE A 47 3.602 8.957 -6.078 1.00 0.00 C ATOM 704 O PHE A 47 4.217 9.681 -5.294 1.00 0.00 O ATOM 705 CB PHE A 47 4.353 9.513 -8.402 1.00 0.00 C ATOM 706 CG PHE A 47 5.091 8.213 -8.503 1.00 0.00 C ATOM 707 CD1 PHE A 47 4.633 7.206 -9.335 1.00 0.00 C ATOM 708 CD2 PHE A 47 6.237 7.995 -7.760 1.00 0.00 C ATOM 709 CE1 PHE A 47 5.307 6.006 -9.424 1.00 0.00 C ATOM 710 CE2 PHE A 47 6.915 6.798 -7.844 1.00 0.00 C ATOM 711 CZ PHE A 47 6.450 5.801 -8.678 1.00 0.00 C ATOM 0 H PHE A 47 3.179 11.565 -7.600 1.00 0.00 H new ATOM 0 HA PHE A 47 2.406 8.786 -7.831 1.00 0.00 H new ATOM 0 HB2 PHE A 47 4.003 9.799 -9.394 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.045 10.288 -8.072 1.00 0.00 H new ATOM 0 HD1 PHE A 47 3.739 7.362 -9.920 1.00 0.00 H new ATOM 0 HD2 PHE A 47 6.605 8.772 -7.106 1.00 0.00 H new ATOM 0 HE1 PHE A 47 4.941 5.227 -10.077 1.00 0.00 H new ATOM 0 HE2 PHE A 47 7.809 6.640 -7.258 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.980 4.862 -8.747 1.00 0.00 H new ATOM 721 N ARG A 48 3.281 7.695 -5.808 1.00 0.00 N ATOM 722 CA ARG A 48 3.635 7.048 -4.548 1.00 0.00 C ATOM 723 C ARG A 48 3.770 5.543 -4.757 1.00 0.00 C ATOM 724 O ARG A 48 2.778 4.851 -4.993 1.00 0.00 O ATOM 725 CB ARG A 48 2.580 7.327 -3.475 1.00 0.00 C ATOM 726 CG ARG A 48 2.039 8.746 -3.499 1.00 0.00 C ATOM 727 CD ARG A 48 1.099 9.007 -2.332 1.00 0.00 C ATOM 728 NE ARG A 48 1.721 8.693 -1.045 1.00 0.00 N ATOM 729 CZ ARG A 48 1.830 9.557 -0.035 1.00 0.00 C ATOM 730 NH1 ARG A 48 1.367 10.796 -0.147 1.00 0.00 N ATOM 731 NH2 ARG A 48 2.407 9.177 1.096 1.00 0.00 N ATOM 0 H ARG A 48 2.770 7.093 -6.454 1.00 0.00 H new ATOM 0 HA ARG A 48 4.588 7.456 -4.210 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.752 6.630 -3.604 1.00 0.00 H new ATOM 0 HB3 ARG A 48 3.012 7.130 -2.494 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.868 9.453 -3.464 1.00 0.00 H new ATOM 0 HG3 ARG A 48 1.512 8.919 -4.437 1.00 0.00 H new ATOM 0 HD2 ARG A 48 0.792 10.053 -2.341 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.196 8.409 -2.453 1.00 0.00 H new ATOM 0 HE ARG A 48 2.095 7.753 -0.912 1.00 0.00 H new ATOM 0 HH11 ARG A 48 0.921 11.097 -1.013 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.457 11.447 0.633 1.00 0.00 H new ATOM 0 HH21 ARG A 48 2.766 8.227 1.191 1.00 0.00 H new ATOM 0 HH22 ARG A 48 2.492 9.835 1.871 1.00 0.00 H new ATOM 745 N CYS A 49 4.999 5.042 -4.686 1.00 0.00 N ATOM 746 CA CYS A 49 5.249 3.618 -4.876 1.00 0.00 C ATOM 747 C CYS A 49 4.528 2.789 -3.820 1.00 0.00 C ATOM 748 O CYS A 49 4.140 1.651 -4.075 1.00 0.00 O ATOM 749 CB CYS A 49 6.748 3.311 -4.822 1.00 0.00 C ATOM 750 SG CYS A 49 7.799 4.494 -5.727 1.00 0.00 S ATOM 0 H CYS A 49 5.834 5.598 -4.499 1.00 0.00 H new ATOM 0 HA CYS A 49 4.865 3.352 -5.861 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.064 3.289 -3.779 1.00 0.00 H new ATOM 0 HB3 CYS A 49 6.916 2.313 -5.227 1.00 0.00 H new ATOM 0 HG CYS A 49 7.138 4.978 -6.736 1.00 0.00 H new ATOM 755 N ASP A 50 4.352 3.358 -2.635 1.00 0.00 N ATOM 756 CA ASP A 50 3.684 2.650 -1.549 1.00 0.00 C ATOM 757 C ASP A 50 2.173 2.668 -1.714 1.00 0.00 C ATOM 758 O ASP A 50 1.466 1.994 -0.972 1.00 0.00 O ATOM 759 CB ASP A 50 4.048 3.262 -0.196 1.00 0.00 C ATOM 760 CG ASP A 50 3.687 4.732 -0.103 1.00 0.00 C ATOM 761 OD1 ASP A 50 4.021 5.488 -1.040 1.00 0.00 O ATOM 762 OD2 ASP A 50 3.066 5.128 0.905 1.00 0.00 O ATOM 0 H ASP A 50 4.660 4.302 -2.401 1.00 0.00 H new ATOM 0 HA ASP A 50 4.027 1.616 -1.586 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.535 2.715 0.595 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.118 3.143 -0.024 1.00 0.00 H new ATOM 767 N ARG A 51 1.678 3.438 -2.681 1.00 0.00 N ATOM 768 CA ARG A 51 0.244 3.528 -2.907 1.00 0.00 C ATOM 769 C ARG A 51 -0.128 3.126 -4.326 1.00 0.00 C ATOM 770 O ARG A 51 0.296 3.755 -5.296 1.00 0.00 O ATOM 771 CB ARG A 51 -0.251 4.950 -2.628 1.00 0.00 C ATOM 772 CG ARG A 51 -1.766 5.094 -2.682 1.00 0.00 C ATOM 773 CD ARG A 51 -2.183 6.549 -2.833 1.00 0.00 C ATOM 774 NE ARG A 51 -2.092 7.004 -4.219 1.00 0.00 N ATOM 775 CZ ARG A 51 -1.888 8.272 -4.576 1.00 0.00 C ATOM 776 NH1 ARG A 51 -1.773 9.221 -3.655 1.00 0.00 N ATOM 777 NH2 ARG A 51 -1.804 8.590 -5.860 1.00 0.00 N ATOM 0 H ARG A 51 2.246 4.002 -3.313 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.238 2.833 -2.220 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.099 5.260 -1.644 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.196 5.629 -3.354 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -2.158 4.514 -3.517 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -2.204 4.681 -1.773 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.206 6.672 -2.478 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.550 7.175 -2.204 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.191 6.308 -4.959 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.841 8.982 -2.666 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.617 10.189 -3.937 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.895 7.865 -6.572 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.648 9.559 -6.136 1.00 0.00 H new ATOM 791 N VAL A 52 -0.940 2.086 -4.434 1.00 0.00 N ATOM 792 CA VAL A 52 -1.404 1.607 -5.727 1.00 0.00 C ATOM 793 C VAL A 52 -2.912 1.802 -5.822 1.00 0.00 C ATOM 794 O VAL A 52 -3.657 1.299 -4.984 1.00 0.00 O ATOM 795 CB VAL A 52 -1.058 0.118 -5.944 1.00 0.00 C ATOM 796 CG1 VAL A 52 -1.562 -0.358 -7.299 1.00 0.00 C ATOM 797 CG2 VAL A 52 0.444 -0.103 -5.818 1.00 0.00 C ATOM 0 H VAL A 52 -1.293 1.555 -3.638 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.898 2.181 -6.503 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.556 -0.468 -5.172 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.308 -1.410 -7.433 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.644 -0.237 -7.348 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.095 0.231 -8.088 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.671 -1.158 -5.974 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.964 0.494 -6.567 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.774 0.196 -4.823 1.00 0.00 H new ATOM 807 N TRP A 53 -3.361 2.544 -6.830 1.00 0.00 N ATOM 808 CA TRP A 53 -4.789 2.815 -6.987 1.00 0.00 C ATOM 809 C TRP A 53 -5.507 1.622 -7.598 1.00 0.00 C ATOM 810 O TRP A 53 -5.085 1.089 -8.623 1.00 0.00 O ATOM 811 CB TRP A 53 -5.021 4.040 -7.889 1.00 0.00 C ATOM 812 CG TRP A 53 -4.901 5.386 -7.225 1.00 0.00 C ATOM 813 CD1 TRP A 53 -4.365 6.519 -7.777 1.00 0.00 C ATOM 814 CD2 TRP A 53 -5.330 5.752 -5.910 1.00 0.00 C ATOM 815 NE1 TRP A 53 -4.457 7.568 -6.891 1.00 0.00 N ATOM 816 CE2 TRP A 53 -5.031 7.117 -5.733 1.00 0.00 C ATOM 817 CE3 TRP A 53 -5.938 5.061 -4.867 1.00 0.00 C ATOM 818 CZ2 TRP A 53 -5.318 7.795 -4.552 1.00 0.00 C ATOM 819 CZ3 TRP A 53 -6.222 5.736 -3.694 1.00 0.00 C ATOM 820 CH2 TRP A 53 -5.910 7.090 -3.544 1.00 0.00 C ATOM 0 H TRP A 53 -2.766 2.965 -7.544 1.00 0.00 H new ATOM 0 HA TRP A 53 -5.189 3.011 -5.992 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -4.308 3.999 -8.712 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.017 3.961 -8.325 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -3.933 6.580 -8.765 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -4.148 8.524 -7.068 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -6.184 4.015 -4.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -5.081 8.842 -4.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -6.694 5.207 -2.879 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.141 7.588 -2.614 1.00 0.00 H new ATOM 831 N VAL A 54 -6.595 1.208 -6.958 1.00 0.00 N ATOM 832 CA VAL A 54 -7.376 0.081 -7.436 1.00 0.00 C ATOM 833 C VAL A 54 -8.811 0.516 -7.729 1.00 0.00 C ATOM 834 O VAL A 54 -9.664 0.520 -6.841 1.00 0.00 O ATOM 835 CB VAL A 54 -7.361 -1.061 -6.397 1.00 0.00 C ATOM 836 CG1 VAL A 54 -8.396 -2.137 -6.720 1.00 0.00 C ATOM 837 CG2 VAL A 54 -5.972 -1.672 -6.309 1.00 0.00 C ATOM 0 H VAL A 54 -6.954 1.639 -6.106 1.00 0.00 H new ATOM 0 HA VAL A 54 -6.929 -0.285 -8.360 1.00 0.00 H new ATOM 0 HB VAL A 54 -7.626 -0.632 -5.431 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.353 -2.922 -5.965 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -9.392 -1.694 -6.726 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -8.183 -2.564 -7.700 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -5.974 -2.476 -5.573 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.688 -2.072 -7.282 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.256 -0.907 -6.008 1.00 0.00 H new ATOM 847 N ILE A 55 -9.065 0.891 -8.982 1.00 0.00 N ATOM 848 CA ILE A 55 -10.391 1.334 -9.400 1.00 0.00 C ATOM 849 C ILE A 55 -11.272 0.156 -9.775 1.00 0.00 C ATOM 850 O ILE A 55 -10.881 -0.711 -10.561 1.00 0.00 O ATOM 851 CB ILE A 55 -10.316 2.300 -10.600 1.00 0.00 C ATOM 852 CG1 ILE A 55 -9.176 3.309 -10.417 1.00 0.00 C ATOM 853 CG2 ILE A 55 -11.645 3.018 -10.788 1.00 0.00 C ATOM 854 CD1 ILE A 55 -9.438 4.340 -9.340 1.00 0.00 C ATOM 0 H ILE A 55 -8.367 0.896 -9.726 1.00 0.00 H new ATOM 0 HA ILE A 55 -10.826 1.857 -8.548 1.00 0.00 H new ATOM 0 HB ILE A 55 -10.109 1.716 -11.497 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -8.261 2.769 -10.174 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.002 3.822 -11.363 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.575 3.696 -11.639 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.431 2.286 -10.971 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.881 3.587 -9.889 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.587 5.018 -9.270 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.334 4.908 -9.590 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.581 3.838 -8.383 1.00 0.00 H new ATOM 866 N VAL A 56 -12.468 0.135 -9.207 1.00 0.00 N ATOM 867 CA VAL A 56 -13.418 -0.927 -9.477 1.00 0.00 C ATOM 868 C VAL A 56 -14.776 -0.355 -9.868 1.00 0.00 C ATOM 869 O VAL A 56 -15.051 0.828 -9.654 1.00 0.00 O ATOM 870 CB VAL A 56 -13.585 -1.865 -8.261 1.00 0.00 C ATOM 871 CG1 VAL A 56 -12.248 -2.480 -7.865 1.00 0.00 C ATOM 872 CG2 VAL A 56 -14.197 -1.120 -7.086 1.00 0.00 C ATOM 0 H VAL A 56 -12.802 0.845 -8.555 1.00 0.00 H new ATOM 0 HA VAL A 56 -13.019 -1.508 -10.309 1.00 0.00 H new ATOM 0 HB VAL A 56 -14.262 -2.671 -8.546 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -12.390 -3.137 -7.007 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -11.851 -3.056 -8.701 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -11.546 -1.688 -7.604 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -14.306 -1.800 -6.241 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -13.549 -0.291 -6.804 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -15.176 -0.735 -7.370 1.00 0.00 H new ATOM 882 N ASN A 57 -15.623 -1.203 -10.438 1.00 0.00 N ATOM 883 CA ASN A 57 -16.953 -0.782 -10.858 1.00 0.00 C ATOM 884 C ASN A 57 -17.945 -0.880 -9.701 1.00 0.00 C ATOM 885 O ASN A 57 -17.554 -1.068 -8.549 1.00 0.00 O ATOM 886 CB ASN A 57 -17.434 -1.626 -12.040 1.00 0.00 C ATOM 887 CG ASN A 57 -17.628 -3.085 -11.674 1.00 0.00 C ATOM 888 OD1 ASN A 57 -17.468 -3.475 -10.518 1.00 0.00 O ATOM 889 ND2 ASN A 57 -17.979 -3.900 -12.662 1.00 0.00 N ATOM 0 H ASN A 57 -15.413 -2.184 -10.620 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.894 0.260 -11.173 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -18.375 -1.220 -12.412 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -16.711 -1.552 -12.853 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -18.127 -4.892 -12.477 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -18.101 -3.534 -13.606 1.00 0.00 H new ATOM 896 N ASP A 58 -19.228 -0.742 -10.017 1.00 0.00 N ATOM 897 CA ASP A 58 -20.278 -0.806 -9.008 1.00 0.00 C ATOM 898 C ASP A 58 -20.327 -2.175 -8.332 1.00 0.00 C ATOM 899 O ASP A 58 -20.905 -2.320 -7.255 1.00 0.00 O ATOM 900 CB ASP A 58 -21.636 -0.497 -9.640 1.00 0.00 C ATOM 901 CG ASP A 58 -21.891 0.992 -9.765 1.00 0.00 C ATOM 902 OD1 ASP A 58 -21.467 1.584 -10.780 1.00 0.00 O ATOM 903 OD2 ASP A 58 -22.512 1.567 -8.847 1.00 0.00 O ATOM 0 H ASP A 58 -19.566 -0.585 -10.966 1.00 0.00 H new ATOM 0 HA ASP A 58 -20.049 -0.060 -8.247 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -21.687 -0.955 -10.628 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -22.425 -0.948 -9.038 1.00 0.00 H new ATOM 908 N HIS A 59 -19.734 -3.179 -8.973 1.00 0.00 N ATOM 909 CA HIS A 59 -19.731 -4.534 -8.428 1.00 0.00 C ATOM 910 C HIS A 59 -18.436 -4.838 -7.674 1.00 0.00 C ATOM 911 O HIS A 59 -18.227 -5.965 -7.223 1.00 0.00 O ATOM 912 CB HIS A 59 -19.930 -5.553 -9.552 1.00 0.00 C ATOM 913 CG HIS A 59 -21.266 -6.227 -9.512 1.00 0.00 C ATOM 914 ND1 HIS A 59 -21.555 -7.275 -8.666 1.00 0.00 N ATOM 915 CD2 HIS A 59 -22.399 -5.990 -10.216 1.00 0.00 C ATOM 916 CE1 HIS A 59 -22.807 -7.656 -8.850 1.00 0.00 C ATOM 917 NE2 HIS A 59 -23.341 -6.891 -9.785 1.00 0.00 N ATOM 0 H HIS A 59 -19.251 -3.081 -9.866 1.00 0.00 H new ATOM 0 HA HIS A 59 -20.556 -4.607 -7.719 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -19.813 -5.051 -10.513 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -19.147 -6.309 -9.490 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -22.536 -5.234 -10.975 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -23.308 -8.456 -8.325 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -24.298 -6.959 -10.131 1.00 0.00 H new ATOM 926 N GLY A 60 -17.569 -3.839 -7.537 1.00 0.00 N ATOM 927 CA GLY A 60 -16.314 -4.047 -6.837 1.00 0.00 C ATOM 928 C GLY A 60 -15.297 -4.781 -7.689 1.00 0.00 C ATOM 929 O GLY A 60 -14.388 -5.426 -7.164 1.00 0.00 O ATOM 0 H GLY A 60 -17.712 -2.895 -7.896 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.904 -3.083 -6.535 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -16.499 -4.615 -5.925 1.00 0.00 H new ATOM 933 N VAL A 61 -15.446 -4.677 -9.006 1.00 0.00 N ATOM 934 CA VAL A 61 -14.537 -5.329 -9.939 1.00 0.00 C ATOM 935 C VAL A 61 -13.481 -4.345 -10.424 1.00 0.00 C ATOM 936 O VAL A 61 -13.808 -3.231 -10.818 1.00 0.00 O ATOM 937 CB VAL A 61 -15.296 -5.886 -11.156 1.00 0.00 C ATOM 938 CG1 VAL A 61 -14.370 -6.715 -12.032 1.00 0.00 C ATOM 939 CG2 VAL A 61 -16.497 -6.707 -10.709 1.00 0.00 C ATOM 0 H VAL A 61 -16.193 -4.144 -9.452 1.00 0.00 H new ATOM 0 HA VAL A 61 -14.059 -6.154 -9.410 1.00 0.00 H new ATOM 0 HB VAL A 61 -15.660 -5.046 -11.747 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -14.926 -7.100 -12.887 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -13.548 -6.092 -12.384 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -13.971 -7.548 -11.454 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -17.021 -7.092 -11.584 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -16.159 -7.540 -10.093 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -17.173 -6.078 -10.130 1.00 0.00 H new ATOM 949 N VAL A 62 -12.216 -4.749 -10.384 1.00 0.00 N ATOM 950 CA VAL A 62 -11.132 -3.879 -10.824 1.00 0.00 C ATOM 951 C VAL A 62 -11.221 -3.620 -12.322 1.00 0.00 C ATOM 952 O VAL A 62 -10.924 -4.495 -13.137 1.00 0.00 O ATOM 953 CB VAL A 62 -9.748 -4.473 -10.491 1.00 0.00 C ATOM 954 CG1 VAL A 62 -8.636 -3.515 -10.905 1.00 0.00 C ATOM 955 CG2 VAL A 62 -9.652 -4.806 -9.009 1.00 0.00 C ATOM 0 H VAL A 62 -11.917 -5.667 -10.054 1.00 0.00 H new ATOM 0 HA VAL A 62 -11.242 -2.939 -10.284 1.00 0.00 H new ATOM 0 HB VAL A 62 -9.626 -5.397 -11.057 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -7.668 -3.954 -10.661 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -8.692 -3.334 -11.978 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -8.751 -2.571 -10.372 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -8.669 -5.224 -8.793 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -9.798 -3.899 -8.422 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -10.421 -5.534 -8.749 1.00 0.00 H new ATOM 965 N THR A 63 -11.639 -2.409 -12.675 1.00 0.00 N ATOM 966 CA THR A 63 -11.776 -2.024 -14.073 1.00 0.00 C ATOM 967 C THR A 63 -10.514 -1.339 -14.577 1.00 0.00 C ATOM 968 O THR A 63 -10.190 -1.407 -15.762 1.00 0.00 O ATOM 969 CB THR A 63 -12.973 -1.096 -14.256 1.00 0.00 C ATOM 970 OG1 THR A 63 -12.756 0.142 -13.603 1.00 0.00 O ATOM 971 CG2 THR A 63 -14.267 -1.673 -13.727 1.00 0.00 C ATOM 0 H THR A 63 -11.889 -1.677 -12.010 1.00 0.00 H new ATOM 0 HA THR A 63 -11.935 -2.932 -14.655 1.00 0.00 H new ATOM 0 HB THR A 63 -13.068 -0.962 -15.334 1.00 0.00 H new ATOM 0 HG1 THR A 63 -13.535 0.722 -13.735 1.00 0.00 H new ATOM 0 HG21 THR A 63 -15.076 -0.961 -13.890 1.00 0.00 H new ATOM 0 HG22 THR A 63 -14.491 -2.603 -14.250 1.00 0.00 H new ATOM 0 HG23 THR A 63 -14.167 -1.872 -12.660 1.00 0.00 H new ATOM 979 N SER A 64 -9.806 -0.669 -13.675 1.00 0.00 N ATOM 980 CA SER A 64 -8.586 0.035 -14.042 1.00 0.00 C ATOM 981 C SER A 64 -7.349 -0.733 -13.590 1.00 0.00 C ATOM 982 O SER A 64 -7.382 -1.459 -12.595 1.00 0.00 O ATOM 983 CB SER A 64 -8.575 1.441 -13.441 1.00 0.00 C ATOM 984 OG SER A 64 -9.811 2.099 -13.661 1.00 0.00 O ATOM 0 H SER A 64 -10.056 -0.599 -12.688 1.00 0.00 H new ATOM 0 HA SER A 64 -8.563 0.113 -15.129 1.00 0.00 H new ATOM 0 HB2 SER A 64 -8.377 1.381 -12.371 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.766 2.023 -13.883 1.00 0.00 H new ATOM 0 HG SER A 64 -9.779 2.995 -13.266 1.00 0.00 H new ATOM 990 N VAL A 65 -6.258 -0.558 -14.325 1.00 0.00 N ATOM 991 CA VAL A 65 -5.002 -1.227 -14.008 1.00 0.00 C ATOM 992 C VAL A 65 -4.427 -0.730 -12.688 1.00 0.00 C ATOM 993 O VAL A 65 -4.107 0.448 -12.556 1.00 0.00 O ATOM 994 CB VAL A 65 -3.944 -0.998 -15.100 1.00 0.00 C ATOM 995 CG1 VAL A 65 -2.773 -1.953 -14.916 1.00 0.00 C ATOM 996 CG2 VAL A 65 -4.551 -1.146 -16.487 1.00 0.00 C ATOM 0 H VAL A 65 -6.218 0.044 -15.148 1.00 0.00 H new ATOM 0 HA VAL A 65 -5.234 -2.290 -13.939 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.573 0.022 -15.006 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -2.034 -1.777 -15.697 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -2.317 -1.785 -13.940 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -3.129 -2.981 -14.978 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.781 -0.979 -17.241 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -4.958 -2.151 -16.601 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.349 -0.414 -16.615 1.00 0.00 H new ATOM 1006 N PRO A 66 -4.265 -1.617 -11.696 1.00 0.00 N ATOM 1007 CA PRO A 66 -3.699 -1.244 -10.407 1.00 0.00 C ATOM 1008 C PRO A 66 -2.171 -1.209 -10.459 1.00 0.00 C ATOM 1009 O PRO A 66 -1.516 -2.246 -10.395 1.00 0.00 O ATOM 1010 CB PRO A 66 -4.190 -2.357 -9.487 1.00 0.00 C ATOM 1011 CG PRO A 66 -4.282 -3.557 -10.368 1.00 0.00 C ATOM 1012 CD PRO A 66 -4.602 -3.051 -11.754 1.00 0.00 C ATOM 0 HA PRO A 66 -3.998 -0.248 -10.080 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -3.498 -2.523 -8.661 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -5.157 -2.112 -9.048 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -3.344 -4.112 -10.365 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -5.057 -4.238 -10.016 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -4.016 -3.569 -12.513 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -5.652 -3.205 -12.003 1.00 0.00 H new ATOM 1019 N HIS A 67 -1.613 -0.008 -10.600 1.00 0.00 N ATOM 1020 CA HIS A 67 -0.173 0.173 -10.675 1.00 0.00 C ATOM 1021 C HIS A 67 0.278 1.310 -9.757 1.00 0.00 C ATOM 1022 O HIS A 67 -0.444 2.287 -9.559 1.00 0.00 O ATOM 1023 CB HIS A 67 0.237 0.476 -12.118 1.00 0.00 C ATOM 1024 CG HIS A 67 -0.584 1.553 -12.759 1.00 0.00 C ATOM 1025 ND1 HIS A 67 -1.953 1.486 -12.878 1.00 0.00 N ATOM 1026 CD2 HIS A 67 -0.224 2.733 -13.309 1.00 0.00 C ATOM 1027 CE1 HIS A 67 -2.399 2.578 -13.472 1.00 0.00 C ATOM 1028 NE2 HIS A 67 -1.369 3.353 -13.744 1.00 0.00 N ATOM 0 H HIS A 67 -2.146 0.859 -10.665 1.00 0.00 H new ATOM 0 HA HIS A 67 0.309 -0.748 -10.347 1.00 0.00 H new ATOM 0 HB2 HIS A 67 1.286 0.771 -12.135 1.00 0.00 H new ATOM 0 HB3 HIS A 67 0.153 -0.435 -12.710 1.00 0.00 H new ATOM 0 HD1 HIS A 67 -2.534 0.712 -12.557 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.781 3.119 -13.392 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -3.432 2.798 -13.697 1.00 0.00 H new ATOM 1037 N ILE A 68 1.481 1.165 -9.211 1.00 0.00 N ATOM 1038 CA ILE A 68 2.079 2.158 -8.319 1.00 0.00 C ATOM 1039 C ILE A 68 1.731 3.586 -8.748 1.00 0.00 C ATOM 1040 O ILE A 68 2.100 4.028 -9.836 1.00 0.00 O ATOM 1041 CB ILE A 68 3.618 1.964 -8.275 1.00 0.00 C ATOM 1042 CG1 ILE A 68 4.011 1.151 -7.041 1.00 0.00 C ATOM 1043 CG2 ILE A 68 4.356 3.296 -8.293 1.00 0.00 C ATOM 1044 CD1 ILE A 68 5.485 0.800 -6.987 1.00 0.00 C ATOM 0 H ILE A 68 2.074 0.351 -9.375 1.00 0.00 H new ATOM 0 HA ILE A 68 1.667 2.009 -7.321 1.00 0.00 H new ATOM 0 HB ILE A 68 3.910 1.417 -9.171 1.00 0.00 H new ATOM 0 HG12 ILE A 68 3.748 1.715 -6.146 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.426 0.231 -7.021 1.00 0.00 H new ATOM 0 HG21 ILE A 68 5.431 3.117 -8.261 1.00 0.00 H new ATOM 0 HG22 ILE A 68 4.105 3.838 -9.205 1.00 0.00 H new ATOM 0 HG23 ILE A 68 4.061 3.887 -7.426 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.689 0.224 -6.085 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.750 0.208 -7.863 1.00 0.00 H new ATOM 0 HD13 ILE A 68 6.077 1.715 -6.974 1.00 0.00 H new ATOM 1056 N THR A 69 1.007 4.295 -7.884 1.00 0.00 N ATOM 1057 CA THR A 69 0.601 5.670 -8.165 1.00 0.00 C ATOM 1058 C THR A 69 0.020 6.324 -6.914 1.00 0.00 C ATOM 1059 O THR A 69 0.758 7.071 -6.238 1.00 0.00 O ATOM 1060 CB THR A 69 -0.426 5.700 -9.303 1.00 0.00 C ATOM 1061 OG1 THR A 69 0.207 5.499 -10.555 1.00 0.00 O ATOM 1062 CG2 THR A 69 -1.208 6.997 -9.387 1.00 0.00 C ATOM 1063 OXT THR A 69 -1.170 6.083 -6.621 1.00 0.00 O ATOM 0 H THR A 69 0.689 3.939 -6.982 1.00 0.00 H new ATOM 0 HA THR A 69 1.482 6.233 -8.473 1.00 0.00 H new ATOM 0 HB THR A 69 -1.124 4.894 -9.075 1.00 0.00 H new ATOM 0 HG1 THR A 69 1.142 5.244 -10.411 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.914 6.943 -10.215 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.752 7.155 -8.456 1.00 0.00 H new ATOM 0 HG23 THR A 69 -0.520 7.827 -9.550 1.00 0.00 H new