USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 370 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 33 GLN : amide:sc= -3.69! K(o=-7.7!,f=1.7) USER MOD Set 1.2: A 49 ASN : amide:sc= -4.37! C(o=-7.7!,f=-4.8!) USER MOD Set 1.3: A 51 ASN : amide:sc= 0.309 K(o=-7.7,f=1.1) USER MOD Single : A 6 SER OG : rot 7:sc= 1.93 USER MOD Single : A 8 LYS NZ :NH3+ -136:sc= -2.84! (180deg=-5.45!) USER MOD Single : A 12 ASN : amide:sc= -1.37 K(o=-1.4,f=-2.2) USER MOD Single : A 18 LYS NZ :NH3+ 160:sc= -0.143 (180deg=-0.946) USER MOD Single : A 19 THR OG1 : rot -10:sc= 0.336! USER MOD Single : A 20 SER OG : rot -170:sc= -0.45 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 153:sc= -1.42 (180deg=-1.96) USER MOD Single : A 30 GLN : amide:sc= -2.95! K(o=-2.9!,f=0.42) USER MOD Single : A 34 ASN : amide:sc= -1.4 X(o=-1.4,f=-1.8!) USER MOD Single : A 48 TYR OH : rot 165:sc= 0 USER MOD Single : A 52 SER OG : rot -100:sc= -0.832 USER MOD Single : A 58 LYS NZ :NH3+ 140:sc= -8.09! (180deg=-11!) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 3.087 -0.434 4.670 1.00 0.00 N ATOM 55 CA TRP A 4 1.702 -0.332 4.134 1.00 0.00 C ATOM 56 C TRP A 4 1.693 0.711 3.018 1.00 0.00 C ATOM 57 O TRP A 4 2.642 1.450 2.852 1.00 0.00 O ATOM 58 CB TRP A 4 0.745 0.084 5.253 1.00 0.00 C ATOM 59 CG TRP A 4 0.809 -0.929 6.350 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.839 -1.066 7.217 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.169 -1.948 6.712 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.558 -2.101 8.091 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.333 -2.678 7.823 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.434 -2.309 6.191 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.393 -3.730 8.398 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.168 -3.369 6.768 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.647 -4.077 7.869 1.00 0.00 C ATOM 0 HA TRP A 4 1.377 -1.296 3.742 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.016 1.069 5.634 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.272 0.160 4.869 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.736 -0.464 7.225 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.180 -2.401 8.842 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.841 -1.771 5.347 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.009 -4.270 9.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.133 -3.638 6.363 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.212 -4.887 8.306 1.00 0.00 H new ATOM 78 N VAL A 5 0.642 0.768 2.236 1.00 0.00 N ATOM 79 CA VAL A 5 0.592 1.759 1.114 1.00 0.00 C ATOM 80 C VAL A 5 -0.787 2.431 1.069 1.00 0.00 C ATOM 81 O VAL A 5 -1.363 2.752 2.090 1.00 0.00 O ATOM 82 CB VAL A 5 0.858 1.022 -0.208 1.00 0.00 C ATOM 83 CG1 VAL A 5 1.335 2.016 -1.282 1.00 0.00 C ATOM 84 CG2 VAL A 5 1.930 -0.051 0.020 1.00 0.00 C ATOM 0 H VAL A 5 -0.182 0.173 2.325 1.00 0.00 H new ATOM 0 HA VAL A 5 1.349 2.528 1.268 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.064 0.552 -0.551 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.520 1.483 -2.214 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.568 2.773 -1.443 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.255 2.497 -0.950 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.123 -0.577 -0.915 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.849 0.421 0.367 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.581 -0.760 0.770 1.00 0.00 H new ATOM 94 N SER A 6 -1.315 2.654 -0.107 1.00 0.00 N ATOM 95 CA SER A 6 -2.649 3.314 -0.215 1.00 0.00 C ATOM 96 C SER A 6 -3.226 3.072 -1.629 1.00 0.00 C ATOM 97 O SER A 6 -2.471 2.889 -2.561 1.00 0.00 O ATOM 98 CB SER A 6 -2.472 4.818 0.024 1.00 0.00 C ATOM 99 OG SER A 6 -2.402 5.065 1.423 1.00 0.00 O ATOM 0 H SER A 6 -0.880 2.408 -0.996 1.00 0.00 H new ATOM 0 HA SER A 6 -3.335 2.902 0.525 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.565 5.172 -0.466 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.305 5.368 -0.413 1.00 0.00 H new ATOM 0 HG SER A 6 -2.368 4.212 1.904 1.00 0.00 H new ATOM 105 N PRO A 7 -4.544 3.077 -1.764 1.00 0.00 N ATOM 106 CA PRO A 7 -5.187 2.859 -3.080 1.00 0.00 C ATOM 107 C PRO A 7 -4.667 3.866 -4.120 1.00 0.00 C ATOM 108 O PRO A 7 -4.310 3.501 -5.222 1.00 0.00 O ATOM 109 CB PRO A 7 -6.702 3.055 -2.823 1.00 0.00 C ATOM 110 CG PRO A 7 -6.878 3.413 -1.319 1.00 0.00 C ATOM 111 CD PRO A 7 -5.493 3.293 -0.647 1.00 0.00 C ATOM 0 HA PRO A 7 -4.968 1.870 -3.483 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.099 3.849 -3.455 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.253 2.147 -3.068 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.271 4.424 -1.209 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.593 2.740 -0.846 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.246 4.195 -0.088 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.467 2.463 0.059 1.00 0.00 H new ATOM 119 N LYS A 8 -4.639 5.126 -3.786 1.00 0.00 N ATOM 120 CA LYS A 8 -4.163 6.145 -4.767 1.00 0.00 C ATOM 121 C LYS A 8 -2.742 5.806 -5.225 1.00 0.00 C ATOM 122 O LYS A 8 -2.319 6.190 -6.297 1.00 0.00 O ATOM 123 CB LYS A 8 -4.171 7.528 -4.109 1.00 0.00 C ATOM 124 CG LYS A 8 -3.570 7.432 -2.704 1.00 0.00 C ATOM 125 CD LYS A 8 -3.191 8.831 -2.207 1.00 0.00 C ATOM 126 CE LYS A 8 -4.442 9.711 -2.128 1.00 0.00 C ATOM 127 NZ LYS A 8 -4.790 10.203 -3.491 1.00 0.00 N ATOM 0 H LYS A 8 -4.924 5.495 -2.879 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.826 6.146 -5.632 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.599 8.232 -4.713 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.190 7.910 -4.054 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.287 6.975 -2.022 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.689 6.790 -2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.721 8.763 -1.226 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.461 9.281 -2.880 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.274 9.143 -1.712 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.265 10.554 -1.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.032 11.213 -3.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.977 10.071 -4.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.604 9.669 -3.856 1.00 0.00 H new ATOM 141 N GLU A 9 -2.002 5.091 -4.424 1.00 0.00 N ATOM 142 CA GLU A 9 -0.609 4.729 -4.819 1.00 0.00 C ATOM 143 C GLU A 9 -0.637 3.466 -5.682 1.00 0.00 C ATOM 144 O GLU A 9 0.243 3.231 -6.487 1.00 0.00 O ATOM 145 CB GLU A 9 0.215 4.459 -3.562 1.00 0.00 C ATOM 146 CG GLU A 9 0.422 5.766 -2.790 1.00 0.00 C ATOM 147 CD GLU A 9 1.494 5.560 -1.718 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.656 5.468 -2.080 1.00 0.00 O ATOM 149 OE2 GLU A 9 1.136 5.499 -0.553 1.00 0.00 O ATOM 0 H GLU A 9 -2.300 4.741 -3.513 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.165 5.548 -5.384 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.294 3.730 -2.932 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.179 4.029 -3.833 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.723 6.561 -3.473 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.514 6.080 -2.328 1.00 0.00 H new ATOM 156 N LEU A 10 -1.640 2.648 -5.518 1.00 0.00 N ATOM 157 CA LEU A 10 -1.726 1.396 -6.326 1.00 0.00 C ATOM 158 C LEU A 10 -2.316 1.719 -7.699 1.00 0.00 C ATOM 159 O LEU A 10 -2.147 0.978 -8.647 1.00 0.00 O ATOM 160 CB LEU A 10 -2.632 0.393 -5.605 1.00 0.00 C ATOM 161 CG LEU A 10 -2.025 0.012 -4.246 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.049 -0.802 -3.450 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.747 -0.824 -4.445 1.00 0.00 C ATOM 0 H LEU A 10 -2.405 2.792 -4.859 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.731 0.968 -6.449 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.623 0.825 -5.461 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.759 -0.499 -6.218 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.768 0.921 -3.703 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.625 -1.076 -2.484 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.948 -0.205 -3.295 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.305 -1.706 -4.003 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.329 -1.086 -3.473 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.989 -1.734 -4.993 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.017 -0.244 -5.010 1.00 0.00 H new ATOM 175 N ALA A 11 -3.019 2.813 -7.804 1.00 0.00 N ATOM 176 CA ALA A 11 -3.634 3.205 -9.108 1.00 0.00 C ATOM 177 C ALA A 11 -2.555 3.492 -10.167 1.00 0.00 C ATOM 178 O ALA A 11 -2.758 4.309 -11.043 1.00 0.00 O ATOM 179 CB ALA A 11 -4.484 4.460 -8.904 1.00 0.00 C ATOM 0 H ALA A 11 -3.196 3.460 -7.035 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.252 2.379 -9.461 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.936 4.752 -9.852 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.269 4.254 -8.176 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.854 5.271 -8.538 1.00 0.00 H new ATOM 185 N ASN A 12 -1.411 2.853 -10.104 1.00 0.00 N ATOM 186 CA ASN A 12 -0.347 3.133 -11.123 1.00 0.00 C ATOM 187 C ASN A 12 0.468 1.869 -11.426 1.00 0.00 C ATOM 188 O ASN A 12 1.284 1.860 -12.324 1.00 0.00 O ATOM 189 CB ASN A 12 0.589 4.219 -10.589 1.00 0.00 C ATOM 190 CG ASN A 12 -0.231 5.438 -10.163 1.00 0.00 C ATOM 191 OD1 ASN A 12 -0.878 6.064 -10.978 1.00 0.00 O ATOM 192 ND2 ASN A 12 -0.232 5.802 -8.909 1.00 0.00 N ATOM 0 H ASN A 12 -1.168 2.157 -9.399 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.827 3.466 -12.043 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.159 3.838 -9.742 1.00 0.00 H new ATOM 0 HB3 ASN A 12 1.309 4.502 -11.357 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.776 6.612 -8.614 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.312 5.276 -8.225 1.00 0.00 H new ATOM 199 N LEU A 13 0.258 0.798 -10.706 1.00 0.00 N ATOM 200 CA LEU A 13 1.036 -0.442 -10.999 1.00 0.00 C ATOM 201 C LEU A 13 0.393 -1.137 -12.217 1.00 0.00 C ATOM 202 O LEU A 13 -0.801 -1.037 -12.390 1.00 0.00 O ATOM 203 CB LEU A 13 0.991 -1.376 -9.780 1.00 0.00 C ATOM 204 CG LEU A 13 1.272 -0.585 -8.494 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.562 -1.559 -7.348 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.488 0.328 -8.694 1.00 0.00 C ATOM 0 H LEU A 13 -0.409 0.728 -9.938 1.00 0.00 H new ATOM 0 HA LEU A 13 2.076 -0.197 -11.214 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.014 -1.854 -9.715 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.728 -2.171 -9.895 1.00 0.00 H new ATOM 0 HG LEU A 13 0.399 0.022 -8.254 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.761 -0.998 -6.435 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.699 -2.207 -7.194 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.432 -2.166 -7.598 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.680 0.885 -7.777 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.361 -0.277 -8.940 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.289 1.026 -9.507 1.00 0.00 H new ATOM 218 N PRO A 14 1.177 -1.813 -13.040 1.00 0.00 N ATOM 219 CA PRO A 14 0.622 -2.492 -14.229 1.00 0.00 C ATOM 220 C PRO A 14 -0.454 -3.512 -13.820 1.00 0.00 C ATOM 221 O PRO A 14 -1.619 -3.360 -14.130 1.00 0.00 O ATOM 222 CB PRO A 14 1.834 -3.190 -14.894 1.00 0.00 C ATOM 223 CG PRO A 14 3.070 -2.947 -13.980 1.00 0.00 C ATOM 224 CD PRO A 14 2.641 -1.961 -12.873 1.00 0.00 C ATOM 0 HA PRO A 14 0.134 -1.796 -14.911 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.646 -4.257 -15.010 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.009 -2.787 -15.892 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.416 -3.885 -13.545 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.899 -2.538 -14.557 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.889 -2.346 -11.884 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.149 -1.003 -12.979 1.00 0.00 H new ATOM 232 N GLY A 15 -0.062 -4.553 -13.141 1.00 0.00 N ATOM 233 CA GLY A 15 -1.044 -5.599 -12.721 1.00 0.00 C ATOM 234 C GLY A 15 -2.314 -4.948 -12.165 1.00 0.00 C ATOM 235 O GLY A 15 -3.407 -5.439 -12.360 1.00 0.00 O ATOM 0 H GLY A 15 0.902 -4.728 -12.856 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.295 -6.233 -13.571 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.597 -6.243 -11.964 1.00 0.00 H new ATOM 239 N LEU A 16 -2.180 -3.852 -11.468 1.00 0.00 N ATOM 240 CA LEU A 16 -3.381 -3.173 -10.890 1.00 0.00 C ATOM 241 C LEU A 16 -3.872 -2.086 -11.873 1.00 0.00 C ATOM 242 O LEU A 16 -3.069 -1.524 -12.587 1.00 0.00 O ATOM 243 CB LEU A 16 -2.977 -2.518 -9.565 1.00 0.00 C ATOM 244 CG LEU A 16 -2.184 -3.515 -8.713 1.00 0.00 C ATOM 245 CD1 LEU A 16 -1.860 -2.872 -7.364 1.00 0.00 C ATOM 246 CD2 LEU A 16 -3.017 -4.785 -8.489 1.00 0.00 C ATOM 0 H LEU A 16 -1.290 -3.395 -11.272 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.180 -3.895 -10.722 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.375 -1.630 -9.757 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.865 -2.190 -9.025 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.260 -3.781 -9.227 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.296 -3.575 -6.752 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.266 -1.972 -7.523 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.787 -2.610 -6.854 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.449 -5.491 -7.883 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.942 -4.527 -7.974 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.252 -5.240 -9.451 1.00 0.00 H new ATOM 258 N PRO A 17 -5.164 -1.799 -11.895 1.00 0.00 N ATOM 259 CA PRO A 17 -5.693 -0.761 -12.802 1.00 0.00 C ATOM 260 C PRO A 17 -4.966 0.570 -12.550 1.00 0.00 C ATOM 261 O PRO A 17 -4.188 0.699 -11.627 1.00 0.00 O ATOM 262 CB PRO A 17 -7.200 -0.659 -12.462 1.00 0.00 C ATOM 263 CG PRO A 17 -7.490 -1.679 -11.321 1.00 0.00 C ATOM 264 CD PRO A 17 -6.185 -2.458 -11.049 1.00 0.00 C ATOM 0 HA PRO A 17 -5.543 -1.002 -13.854 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.455 0.353 -12.146 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.807 -0.882 -13.339 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.822 -1.162 -10.421 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.290 -2.361 -11.611 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.912 -2.415 -9.995 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.292 -3.511 -11.308 1.00 0.00 H new ATOM 272 N LYS A 18 -5.215 1.558 -13.371 1.00 0.00 N ATOM 273 CA LYS A 18 -4.542 2.880 -13.191 1.00 0.00 C ATOM 274 C LYS A 18 -5.439 3.809 -12.369 1.00 0.00 C ATOM 275 O LYS A 18 -5.147 4.976 -12.201 1.00 0.00 O ATOM 276 CB LYS A 18 -4.285 3.505 -14.563 1.00 0.00 C ATOM 277 CG LYS A 18 -3.719 2.441 -15.506 1.00 0.00 C ATOM 278 CD LYS A 18 -3.117 3.114 -16.741 1.00 0.00 C ATOM 279 CE LYS A 18 -2.434 2.063 -17.617 1.00 0.00 C ATOM 280 NZ LYS A 18 -3.263 0.825 -17.646 1.00 0.00 N ATOM 0 H LYS A 18 -5.858 1.506 -14.161 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.597 2.738 -12.668 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.211 3.912 -14.969 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.585 4.336 -14.472 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.958 1.854 -14.992 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.507 1.750 -15.805 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.897 3.622 -17.307 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.396 3.874 -16.439 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.301 2.448 -18.628 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.441 1.839 -17.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.003 0.252 -18.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.097 0.275 -16.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.269 1.082 -17.705 1.00 0.00 H new ATOM 294 N THR A 19 -6.531 3.296 -11.858 1.00 0.00 N ATOM 295 CA THR A 19 -7.465 4.139 -11.044 1.00 0.00 C ATOM 296 C THR A 19 -7.817 3.400 -9.751 1.00 0.00 C ATOM 297 O THR A 19 -8.202 2.248 -9.768 1.00 0.00 O ATOM 298 CB THR A 19 -8.742 4.397 -11.846 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.592 3.261 -11.757 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.383 4.654 -13.310 1.00 0.00 C ATOM 0 H THR A 19 -6.818 2.324 -11.970 1.00 0.00 H new ATOM 0 HA THR A 19 -6.987 5.088 -10.803 1.00 0.00 H new ATOM 0 HB THR A 19 -9.256 5.269 -11.442 1.00 0.00 H new ATOM 0 HG1 THR A 19 -9.103 2.518 -11.347 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.293 4.838 -13.881 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.731 5.525 -13.377 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.869 3.783 -13.717 1.00 0.00 H new ATOM 308 N SER A 20 -7.687 4.055 -8.629 1.00 0.00 N ATOM 309 CA SER A 20 -8.014 3.391 -7.336 1.00 0.00 C ATOM 310 C SER A 20 -9.421 2.797 -7.409 1.00 0.00 C ATOM 311 O SER A 20 -9.722 1.807 -6.771 1.00 0.00 O ATOM 312 CB SER A 20 -7.955 4.421 -6.207 1.00 0.00 C ATOM 313 OG SER A 20 -8.748 3.967 -5.118 1.00 0.00 O ATOM 0 H SER A 20 -7.369 5.021 -8.553 1.00 0.00 H new ATOM 0 HA SER A 20 -7.294 2.596 -7.143 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.924 4.567 -5.885 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.319 5.386 -6.560 1.00 0.00 H new ATOM 0 HG SER A 20 -8.843 4.687 -4.460 1.00 0.00 H new ATOM 319 N ALA A 21 -10.287 3.394 -8.180 1.00 0.00 N ATOM 320 CA ALA A 21 -11.674 2.862 -8.293 1.00 0.00 C ATOM 321 C ALA A 21 -11.622 1.385 -8.683 1.00 0.00 C ATOM 322 O ALA A 21 -12.410 0.583 -8.224 1.00 0.00 O ATOM 323 CB ALA A 21 -12.435 3.648 -9.363 1.00 0.00 C ATOM 0 H ALA A 21 -10.094 4.227 -8.736 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.184 2.966 -7.335 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.450 3.260 -9.447 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.471 4.701 -9.084 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.927 3.544 -10.321 1.00 0.00 H new ATOM 329 N GLY A 22 -10.696 1.021 -9.524 1.00 0.00 N ATOM 330 CA GLY A 22 -10.588 -0.406 -9.942 1.00 0.00 C ATOM 331 C GLY A 22 -9.876 -1.200 -8.847 1.00 0.00 C ATOM 332 O GLY A 22 -10.188 -2.347 -8.596 1.00 0.00 O ATOM 0 H GLY A 22 -10.009 1.649 -9.941 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.580 -0.821 -10.121 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.037 -0.482 -10.879 1.00 0.00 H new ATOM 336 N VAL A 23 -8.922 -0.599 -8.192 1.00 0.00 N ATOM 337 CA VAL A 23 -8.192 -1.319 -7.112 1.00 0.00 C ATOM 338 C VAL A 23 -9.153 -1.620 -5.964 1.00 0.00 C ATOM 339 O VAL A 23 -9.359 -2.758 -5.596 1.00 0.00 O ATOM 340 CB VAL A 23 -7.047 -0.449 -6.596 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.267 -1.213 -5.526 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.112 -0.099 -7.757 1.00 0.00 C ATOM 0 H VAL A 23 -8.616 0.360 -8.358 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.789 -2.251 -7.509 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.452 0.467 -6.165 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.450 -0.592 -5.158 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.933 -1.464 -4.700 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.861 -2.129 -5.956 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.294 0.522 -7.391 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.708 -1.015 -8.187 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.668 0.446 -8.520 1.00 0.00 H new ATOM 352 N ILE A 24 -9.747 -0.607 -5.394 1.00 0.00 N ATOM 353 CA ILE A 24 -10.695 -0.838 -4.271 1.00 0.00 C ATOM 354 C ILE A 24 -11.739 -1.871 -4.700 1.00 0.00 C ATOM 355 O ILE A 24 -12.061 -2.783 -3.966 1.00 0.00 O ATOM 356 CB ILE A 24 -11.376 0.484 -3.900 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.295 1.495 -3.488 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.345 0.257 -2.732 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.929 2.851 -3.140 1.00 0.00 C ATOM 0 H ILE A 24 -9.616 0.369 -5.658 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.158 -1.214 -3.400 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.936 0.866 -4.754 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.742 1.115 -2.629 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.578 1.620 -4.299 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.827 1.199 -2.471 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.103 -0.470 -3.024 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.794 -0.120 -1.870 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.148 3.554 -2.851 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.461 3.237 -4.009 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.628 2.724 -2.313 1.00 0.00 H new ATOM 371 N TYR A 25 -12.266 -1.742 -5.887 1.00 0.00 N ATOM 372 CA TYR A 25 -13.281 -2.726 -6.358 1.00 0.00 C ATOM 373 C TYR A 25 -12.650 -4.119 -6.388 1.00 0.00 C ATOM 374 O TYR A 25 -13.238 -5.090 -5.957 1.00 0.00 O ATOM 375 CB TYR A 25 -13.752 -2.345 -7.764 1.00 0.00 C ATOM 376 CG TYR A 25 -14.683 -3.412 -8.292 1.00 0.00 C ATOM 377 CD1 TYR A 25 -16.064 -3.337 -8.026 1.00 0.00 C ATOM 378 CD2 TYR A 25 -14.169 -4.483 -9.049 1.00 0.00 C ATOM 379 CE1 TYR A 25 -16.931 -4.332 -8.518 1.00 0.00 C ATOM 380 CE2 TYR A 25 -15.036 -5.478 -9.541 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.417 -5.403 -9.275 1.00 0.00 C ATOM 382 OH TYR A 25 -17.266 -6.376 -9.757 1.00 0.00 O ATOM 0 H TYR A 25 -12.038 -1.000 -6.549 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.136 -2.724 -5.682 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.262 -1.382 -7.739 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.895 -2.234 -8.428 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.458 -2.517 -7.445 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.110 -4.541 -9.252 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -17.990 -4.274 -8.315 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.642 -6.298 -10.122 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.750 -7.041 -10.259 1.00 0.00 H new ATOM 392 N VAL A 26 -11.452 -4.220 -6.894 1.00 0.00 N ATOM 393 CA VAL A 26 -10.773 -5.545 -6.953 1.00 0.00 C ATOM 394 C VAL A 26 -10.372 -5.969 -5.538 1.00 0.00 C ATOM 395 O VAL A 26 -10.216 -7.140 -5.253 1.00 0.00 O ATOM 396 CB VAL A 26 -9.524 -5.435 -7.836 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.685 -6.711 -7.716 1.00 0.00 C ATOM 398 CG2 VAL A 26 -9.950 -5.246 -9.295 1.00 0.00 C ATOM 0 H VAL A 26 -10.913 -3.440 -7.270 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.448 -6.289 -7.375 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.929 -4.582 -7.510 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.800 -6.625 -8.346 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.380 -6.850 -6.679 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.277 -7.568 -8.038 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.064 -5.167 -9.925 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.547 -6.100 -9.613 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.542 -4.335 -9.386 1.00 0.00 H new ATOM 408 N ALA A 27 -10.211 -5.029 -4.647 1.00 0.00 N ATOM 409 CA ALA A 27 -9.828 -5.391 -3.254 1.00 0.00 C ATOM 410 C ALA A 27 -10.872 -6.351 -2.688 1.00 0.00 C ATOM 411 O ALA A 27 -10.567 -7.226 -1.906 1.00 0.00 O ATOM 412 CB ALA A 27 -9.766 -4.130 -2.390 1.00 0.00 C ATOM 0 H ALA A 27 -10.328 -4.031 -4.823 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.848 -5.868 -3.254 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.485 -4.400 -1.372 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -9.025 -3.444 -2.801 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.743 -3.647 -2.381 1.00 0.00 H new ATOM 418 N LYS A 28 -12.104 -6.198 -3.085 1.00 0.00 N ATOM 419 CA LYS A 28 -13.166 -7.109 -2.578 1.00 0.00 C ATOM 420 C LYS A 28 -12.981 -8.489 -3.211 1.00 0.00 C ATOM 421 O LYS A 28 -13.252 -9.506 -2.603 1.00 0.00 O ATOM 422 CB LYS A 28 -14.542 -6.545 -2.948 1.00 0.00 C ATOM 423 CG LYS A 28 -14.561 -5.034 -2.692 1.00 0.00 C ATOM 424 CD LYS A 28 -16.007 -4.533 -2.665 1.00 0.00 C ATOM 425 CE LYS A 28 -16.669 -4.797 -4.019 1.00 0.00 C ATOM 426 NZ LYS A 28 -17.918 -3.991 -4.126 1.00 0.00 N ATOM 0 H LYS A 28 -12.421 -5.482 -3.738 1.00 0.00 H new ATOM 0 HA LYS A 28 -13.097 -7.194 -1.493 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.761 -6.750 -3.996 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.318 -7.034 -2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -14.071 -4.810 -1.745 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -14.001 -4.516 -3.471 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -16.562 -5.037 -1.874 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -16.029 -3.467 -2.440 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -15.985 -4.537 -4.827 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -16.898 -5.858 -4.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -18.369 -4.170 -5.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -18.571 -4.260 -3.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -17.687 -2.980 -4.044 1.00 0.00 H new ATOM 440 N LYS A 29 -12.518 -8.530 -4.432 1.00 0.00 N ATOM 441 CA LYS A 29 -12.309 -9.841 -5.109 1.00 0.00 C ATOM 442 C LYS A 29 -11.212 -10.622 -4.378 1.00 0.00 C ATOM 443 O LYS A 29 -10.917 -11.754 -4.707 1.00 0.00 O ATOM 444 CB LYS A 29 -11.891 -9.602 -6.564 1.00 0.00 C ATOM 445 CG LYS A 29 -11.792 -10.943 -7.302 1.00 0.00 C ATOM 446 CD LYS A 29 -11.826 -10.703 -8.815 1.00 0.00 C ATOM 447 CE LYS A 29 -10.746 -9.689 -9.199 1.00 0.00 C ATOM 448 NZ LYS A 29 -9.472 -10.034 -8.506 1.00 0.00 N ATOM 0 H LYS A 29 -12.276 -7.711 -4.989 1.00 0.00 H new ATOM 0 HA LYS A 29 -13.235 -10.415 -5.089 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.616 -8.956 -7.059 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.931 -9.087 -6.596 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.870 -11.454 -7.026 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.617 -11.593 -7.008 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.663 -11.641 -9.346 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.808 -10.334 -9.113 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.597 -9.691 -10.279 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.062 -8.683 -8.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.667 -9.685 -9.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.458 -9.591 -7.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.401 -11.067 -8.404 1.00 0.00 H new ATOM 462 N GLN A 30 -10.608 -10.024 -3.386 1.00 0.00 N ATOM 463 CA GLN A 30 -9.530 -10.721 -2.623 1.00 0.00 C ATOM 464 C GLN A 30 -9.527 -10.198 -1.186 1.00 0.00 C ATOM 465 O GLN A 30 -9.861 -10.906 -0.256 1.00 0.00 O ATOM 466 CB GLN A 30 -8.174 -10.435 -3.275 1.00 0.00 C ATOM 467 CG GLN A 30 -8.148 -11.028 -4.685 1.00 0.00 C ATOM 468 CD GLN A 30 -6.718 -10.996 -5.227 1.00 0.00 C ATOM 469 OE1 GLN A 30 -6.166 -12.019 -5.580 1.00 0.00 O ATOM 470 NE2 GLN A 30 -6.089 -9.854 -5.309 1.00 0.00 N ATOM 0 H GLN A 30 -10.816 -9.077 -3.069 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.709 -11.796 -2.626 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.999 -9.360 -3.318 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.372 -10.864 -2.674 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.518 -12.053 -4.667 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.809 -10.462 -5.341 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.552 -8.995 -5.013 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.135 -9.822 -5.669 1.00 0.00 H new ATOM 479 N GLY A 31 -9.168 -8.955 -0.999 1.00 0.00 N ATOM 480 CA GLY A 31 -9.158 -8.367 0.375 1.00 0.00 C ATOM 481 C GLY A 31 -7.749 -8.425 0.964 1.00 0.00 C ATOM 482 O GLY A 31 -7.530 -9.009 2.007 1.00 0.00 O ATOM 0 H GLY A 31 -8.880 -8.318 -1.742 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.502 -7.334 0.339 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -9.851 -8.912 1.017 1.00 0.00 H new ATOM 486 N TRP A 32 -6.791 -7.814 0.319 1.00 0.00 N ATOM 487 CA TRP A 32 -5.409 -7.835 0.872 1.00 0.00 C ATOM 488 C TRP A 32 -5.442 -7.282 2.298 1.00 0.00 C ATOM 489 O TRP A 32 -6.243 -6.427 2.618 1.00 0.00 O ATOM 490 CB TRP A 32 -4.483 -6.969 0.010 1.00 0.00 C ATOM 491 CG TRP A 32 -4.699 -7.275 -1.437 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.568 -8.497 -2.003 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.032 -6.356 -2.517 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.830 -8.395 -3.359 1.00 0.00 N ATOM 495 CE2 TRP A 32 -5.117 -7.096 -3.727 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.278 -4.964 -2.564 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.433 -6.475 -4.944 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.594 -4.335 -3.787 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.672 -5.091 -4.974 1.00 0.00 C ATOM 0 H TRP A 32 -6.905 -7.306 -0.558 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.033 -8.858 0.874 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -4.677 -5.913 0.200 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.443 -7.155 0.278 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.302 -9.405 -1.482 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.813 -9.183 -4.006 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.224 -4.379 -1.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.492 -7.057 -5.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -5.777 -3.271 -3.814 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.916 -4.606 -5.908 1.00 0.00 H new ATOM 510 N GLN A 33 -4.587 -7.762 3.159 1.00 0.00 N ATOM 511 CA GLN A 33 -4.582 -7.260 4.565 1.00 0.00 C ATOM 512 C GLN A 33 -4.574 -5.729 4.562 1.00 0.00 C ATOM 513 O GLN A 33 -3.530 -5.107 4.550 1.00 0.00 O ATOM 514 CB GLN A 33 -3.337 -7.778 5.288 1.00 0.00 C ATOM 515 CG GLN A 33 -3.452 -7.473 6.783 1.00 0.00 C ATOM 516 CD GLN A 33 -2.275 -8.108 7.526 1.00 0.00 C ATOM 517 OE1 GLN A 33 -2.465 -8.875 8.448 1.00 0.00 O ATOM 518 NE2 GLN A 33 -1.056 -7.817 7.161 1.00 0.00 N ATOM 0 H GLN A 33 -3.892 -8.479 2.951 1.00 0.00 H new ATOM 0 HA GLN A 33 -5.474 -7.616 5.080 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -3.233 -8.852 5.132 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -2.443 -7.308 4.878 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.459 -6.395 6.945 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -4.393 -7.861 7.173 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -0.896 -7.173 6.387 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -0.264 -8.234 7.650 1.00 0.00 H new ATOM 527 N ASN A 34 -5.733 -5.119 4.570 1.00 0.00 N ATOM 528 CA ASN A 34 -5.810 -3.624 4.562 1.00 0.00 C ATOM 529 C ASN A 34 -6.146 -3.112 5.967 1.00 0.00 C ATOM 530 O ASN A 34 -7.173 -3.440 6.527 1.00 0.00 O ATOM 531 CB ASN A 34 -6.908 -3.181 3.586 1.00 0.00 C ATOM 532 CG ASN A 34 -8.109 -4.121 3.711 1.00 0.00 C ATOM 533 OD1 ASN A 34 -8.304 -4.990 2.885 1.00 0.00 O ATOM 534 ND2 ASN A 34 -8.930 -3.979 4.715 1.00 0.00 N ATOM 0 H ASN A 34 -6.635 -5.595 4.582 1.00 0.00 H new ATOM 0 HA ASN A 34 -4.849 -3.215 4.251 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.210 -2.156 3.802 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.528 -3.192 2.564 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.736 -4.598 4.806 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.766 -3.249 5.409 1.00 0.00 H new ATOM 541 N ARG A 35 -5.298 -2.295 6.531 1.00 0.00 N ATOM 542 CA ARG A 35 -5.579 -1.743 7.889 1.00 0.00 C ATOM 543 C ARG A 35 -6.428 -0.481 7.729 1.00 0.00 C ATOM 544 O ARG A 35 -6.007 0.487 7.129 1.00 0.00 O ATOM 545 CB ARG A 35 -4.258 -1.394 8.585 1.00 0.00 C ATOM 546 CG ARG A 35 -4.548 -0.766 9.954 1.00 0.00 C ATOM 547 CD ARG A 35 -3.240 -0.564 10.726 1.00 0.00 C ATOM 548 NE ARG A 35 -2.412 -1.816 10.684 1.00 0.00 N ATOM 549 CZ ARG A 35 -2.876 -2.964 11.107 1.00 0.00 C ATOM 550 NH1 ARG A 35 -4.011 -3.026 11.747 1.00 0.00 N ATOM 551 NH2 ARG A 35 -2.170 -4.048 10.938 1.00 0.00 N ATOM 0 H ARG A 35 -4.422 -1.985 6.110 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.111 -2.478 8.492 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.651 -2.291 8.706 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.683 -0.701 7.970 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.055 0.190 9.825 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -5.220 -1.408 10.523 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.680 0.266 10.295 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.458 -0.298 11.760 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.462 -1.770 10.316 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.545 -2.175 11.922 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.364 -3.926 12.073 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.261 -3.998 10.478 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.527 -4.945 11.266 1.00 0.00 H new ATOM 723 N GLU A 47 -5.898 1.284 4.208 1.00 0.00 N ATOM 724 CA GLU A 47 -4.466 1.111 3.808 1.00 0.00 C ATOM 725 C GLU A 47 -4.294 -0.282 3.197 1.00 0.00 C ATOM 726 O GLU A 47 -5.187 -1.102 3.249 1.00 0.00 O ATOM 727 CB GLU A 47 -3.573 1.238 5.048 1.00 0.00 C ATOM 728 CG GLU A 47 -3.400 2.716 5.408 1.00 0.00 C ATOM 729 CD GLU A 47 -2.475 3.382 4.389 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.275 3.368 4.609 1.00 0.00 O ATOM 731 OE2 GLU A 47 -2.982 3.895 3.405 1.00 0.00 O ATOM 0 HA GLU A 47 -4.185 1.874 3.082 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.017 0.699 5.885 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.601 0.784 4.856 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.369 3.215 5.417 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.983 2.811 6.411 1.00 0.00 H new ATOM 738 N TYR A 48 -3.152 -0.551 2.614 1.00 0.00 N ATOM 739 CA TYR A 48 -2.911 -1.893 1.992 1.00 0.00 C ATOM 740 C TYR A 48 -1.523 -2.399 2.386 1.00 0.00 C ATOM 741 O TYR A 48 -0.533 -1.711 2.236 1.00 0.00 O ATOM 742 CB TYR A 48 -2.999 -1.768 0.468 1.00 0.00 C ATOM 743 CG TYR A 48 -4.447 -1.601 0.063 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.362 -2.651 0.278 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.883 -0.398 -0.526 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.710 -2.498 -0.098 1.00 0.00 C ATOM 747 CE2 TYR A 48 -6.231 -0.246 -0.900 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.145 -1.295 -0.686 1.00 0.00 C ATOM 749 OH TYR A 48 -8.467 -1.145 -1.053 1.00 0.00 O ATOM 0 H TYR A 48 -2.372 0.103 2.541 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.664 -2.598 2.344 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.413 -0.914 0.127 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.577 -2.654 -0.006 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.029 -3.573 0.731 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -4.183 0.408 -0.691 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.411 -3.304 0.065 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.565 0.676 -1.352 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.656 -0.197 -1.216 1.00 0.00 H new ATOM 759 N ASN A 49 -1.444 -3.602 2.890 1.00 0.00 N ATOM 760 CA ASN A 49 -0.122 -4.159 3.295 1.00 0.00 C ATOM 761 C ASN A 49 0.648 -4.590 2.046 1.00 0.00 C ATOM 762 O ASN A 49 0.248 -5.494 1.340 1.00 0.00 O ATOM 763 CB ASN A 49 -0.338 -5.372 4.202 1.00 0.00 C ATOM 764 CG ASN A 49 1.014 -5.889 4.696 1.00 0.00 C ATOM 765 OD1 ASN A 49 2.044 -5.324 4.388 1.00 0.00 O ATOM 766 ND2 ASN A 49 1.054 -6.949 5.457 1.00 0.00 N ATOM 0 H ASN A 49 -2.239 -4.223 3.039 1.00 0.00 H new ATOM 0 HA ASN A 49 0.446 -3.400 3.832 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -0.966 -5.098 5.050 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -0.862 -6.157 3.658 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.950 -7.302 5.793 1.00 0.00 H new ATOM 0 HD22 ASN A 49 0.189 -7.424 5.716 1.00 0.00 H new ATOM 773 N ALA A 50 1.747 -3.945 1.763 1.00 0.00 N ATOM 774 CA ALA A 50 2.539 -4.315 0.557 1.00 0.00 C ATOM 775 C ALA A 50 2.877 -5.809 0.598 1.00 0.00 C ATOM 776 O ALA A 50 3.002 -6.454 -0.422 1.00 0.00 O ATOM 777 CB ALA A 50 3.832 -3.497 0.524 1.00 0.00 C ATOM 0 H ALA A 50 2.130 -3.178 2.315 1.00 0.00 H new ATOM 0 HA ALA A 50 1.953 -4.104 -0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.411 -3.768 -0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.590 -2.435 0.487 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.417 -3.705 1.420 1.00 0.00 H new ATOM 783 N ASN A 51 3.029 -6.362 1.770 1.00 0.00 N ATOM 784 CA ASN A 51 3.364 -7.812 1.870 1.00 0.00 C ATOM 785 C ASN A 51 2.157 -8.651 1.444 1.00 0.00 C ATOM 786 O ASN A 51 2.283 -9.812 1.109 1.00 0.00 O ATOM 787 CB ASN A 51 3.733 -8.151 3.316 1.00 0.00 C ATOM 788 CG ASN A 51 4.954 -7.332 3.737 1.00 0.00 C ATOM 789 OD1 ASN A 51 6.054 -7.584 3.288 1.00 0.00 O ATOM 790 ND2 ASN A 51 4.806 -6.355 4.590 1.00 0.00 N ATOM 0 H ASN A 51 2.936 -5.874 2.661 1.00 0.00 H new ATOM 0 HA ASN A 51 4.207 -8.033 1.215 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.893 -7.937 3.977 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.947 -9.216 3.408 1.00 0.00 H new ATOM 0 HD21 ASN A 51 5.614 -5.804 4.879 1.00 0.00 H new ATOM 0 HD22 ASN A 51 3.882 -6.143 4.967 1.00 0.00 H new ATOM 797 N SER A 52 0.986 -8.074 1.458 1.00 0.00 N ATOM 798 CA SER A 52 -0.234 -8.836 1.059 1.00 0.00 C ATOM 799 C SER A 52 -0.458 -8.702 -0.452 1.00 0.00 C ATOM 800 O SER A 52 -1.177 -9.477 -1.052 1.00 0.00 O ATOM 801 CB SER A 52 -1.442 -8.276 1.809 1.00 0.00 C ATOM 802 OG SER A 52 -1.245 -8.449 3.206 1.00 0.00 O ATOM 0 H SER A 52 0.820 -7.105 1.729 1.00 0.00 H new ATOM 0 HA SER A 52 -0.104 -9.889 1.307 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.572 -7.219 1.576 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.351 -8.787 1.492 1.00 0.00 H new ATOM 0 HG SER A 52 -1.747 -9.233 3.513 1.00 0.00 H new ATOM 808 N LEU A 53 0.151 -7.727 -1.075 1.00 0.00 N ATOM 809 CA LEU A 53 -0.030 -7.554 -2.547 1.00 0.00 C ATOM 810 C LEU A 53 0.632 -8.740 -3.278 1.00 0.00 C ATOM 811 O LEU A 53 1.609 -9.272 -2.787 1.00 0.00 O ATOM 812 CB LEU A 53 0.645 -6.247 -2.985 1.00 0.00 C ATOM 813 CG LEU A 53 -0.014 -5.045 -2.292 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.712 -3.765 -2.722 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.501 -4.949 -2.687 1.00 0.00 C ATOM 0 H LEU A 53 0.764 -7.045 -0.630 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.092 -7.518 -2.790 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.707 -6.279 -2.740 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.571 -6.137 -4.067 1.00 0.00 H new ATOM 0 HG LEU A 53 0.054 -5.170 -1.211 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.252 -2.905 -2.236 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.761 -3.827 -2.433 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.640 -3.652 -3.804 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.955 -4.093 -2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.583 -4.826 -3.767 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.017 -5.860 -2.385 1.00 0.00 H new ATOM 827 N PRO A 54 0.107 -9.134 -4.429 1.00 0.00 N ATOM 828 CA PRO A 54 0.695 -10.257 -5.186 1.00 0.00 C ATOM 829 C PRO A 54 2.174 -9.972 -5.486 1.00 0.00 C ATOM 830 O PRO A 54 2.811 -9.177 -4.824 1.00 0.00 O ATOM 831 CB PRO A 54 -0.140 -10.346 -6.488 1.00 0.00 C ATOM 832 CG PRO A 54 -1.201 -9.207 -6.441 1.00 0.00 C ATOM 833 CD PRO A 54 -1.083 -8.520 -5.063 1.00 0.00 C ATOM 0 HA PRO A 54 0.668 -11.196 -4.633 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.501 -10.237 -7.363 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.625 -11.319 -6.567 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -1.029 -8.489 -7.243 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.203 -9.611 -6.584 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.962 -7.442 -5.169 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.978 -8.683 -4.463 1.00 0.00 H new ATOM 841 N VAL A 55 2.722 -10.622 -6.479 1.00 0.00 N ATOM 842 CA VAL A 55 4.157 -10.404 -6.829 1.00 0.00 C ATOM 843 C VAL A 55 4.268 -9.325 -7.909 1.00 0.00 C ATOM 844 O VAL A 55 5.169 -8.511 -7.895 1.00 0.00 O ATOM 845 CB VAL A 55 4.745 -11.707 -7.366 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.257 -11.551 -7.545 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.464 -12.839 -6.376 1.00 0.00 C ATOM 0 H VAL A 55 2.234 -11.299 -7.066 1.00 0.00 H new ATOM 0 HA VAL A 55 4.701 -10.086 -5.940 1.00 0.00 H new ATOM 0 HB VAL A 55 4.288 -11.942 -8.327 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.676 -12.481 -7.928 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.459 -10.745 -8.250 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.715 -11.316 -6.584 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.883 -13.769 -6.759 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.921 -12.603 -5.415 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.387 -12.952 -6.248 1.00 0.00 H new ATOM 857 N GLU A 56 3.364 -9.319 -8.850 1.00 0.00 N ATOM 858 CA GLU A 56 3.427 -8.298 -9.934 1.00 0.00 C ATOM 859 C GLU A 56 3.391 -6.898 -9.320 1.00 0.00 C ATOM 860 O GLU A 56 4.107 -6.007 -9.739 1.00 0.00 O ATOM 861 CB GLU A 56 2.228 -8.474 -10.869 1.00 0.00 C ATOM 862 CG GLU A 56 2.352 -9.804 -11.617 1.00 0.00 C ATOM 863 CD GLU A 56 3.420 -9.682 -12.705 1.00 0.00 C ATOM 864 OE1 GLU A 56 3.091 -9.206 -13.779 1.00 0.00 O ATOM 865 OE2 GLU A 56 4.548 -10.068 -12.446 1.00 0.00 O ATOM 0 H GLU A 56 2.586 -9.975 -8.915 1.00 0.00 H new ATOM 0 HA GLU A 56 4.351 -8.424 -10.498 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.301 -8.452 -10.296 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.183 -7.648 -11.579 1.00 0.00 H new ATOM 0 HG2 GLU A 56 2.616 -10.601 -10.922 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.394 -10.073 -12.062 1.00 0.00 H new ATOM 872 N ALA A 57 2.567 -6.693 -8.330 1.00 0.00 N ATOM 873 CA ALA A 57 2.494 -5.348 -7.698 1.00 0.00 C ATOM 874 C ALA A 57 3.677 -5.170 -6.748 1.00 0.00 C ATOM 875 O ALA A 57 4.199 -4.087 -6.595 1.00 0.00 O ATOM 876 CB ALA A 57 1.186 -5.222 -6.918 1.00 0.00 C ATOM 0 H ALA A 57 1.944 -7.396 -7.933 1.00 0.00 H new ATOM 0 HA ALA A 57 2.529 -4.579 -8.470 1.00 0.00 H new ATOM 0 HB1 ALA A 57 1.132 -4.237 -6.455 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.343 -5.350 -7.597 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.148 -5.989 -6.145 1.00 0.00 H new ATOM 882 N LYS A 58 4.110 -6.224 -6.113 1.00 0.00 N ATOM 883 CA LYS A 58 5.265 -6.108 -5.178 1.00 0.00 C ATOM 884 C LYS A 58 6.469 -5.535 -5.931 1.00 0.00 C ATOM 885 O LYS A 58 7.060 -4.557 -5.519 1.00 0.00 O ATOM 886 CB LYS A 58 5.612 -7.503 -4.627 1.00 0.00 C ATOM 887 CG LYS A 58 6.776 -7.428 -3.598 1.00 0.00 C ATOM 888 CD LYS A 58 6.242 -7.479 -2.156 1.00 0.00 C ATOM 889 CE LYS A 58 5.473 -6.196 -1.829 1.00 0.00 C ATOM 890 NZ LYS A 58 5.385 -6.039 -0.351 1.00 0.00 N ATOM 0 H LYS A 58 3.714 -7.160 -6.201 1.00 0.00 H new ATOM 0 HA LYS A 58 5.008 -5.446 -4.351 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.732 -7.939 -4.154 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.892 -8.162 -5.449 1.00 0.00 H new ATOM 0 HG2 LYS A 58 7.466 -8.255 -3.763 1.00 0.00 H new ATOM 0 HG3 LYS A 58 7.340 -6.508 -3.748 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.590 -8.344 -2.033 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.070 -7.603 -1.458 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.976 -5.335 -2.269 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.474 -6.237 -2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.521 -5.039 -0.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 4.450 -6.355 -0.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.123 -6.614 0.104 1.00 0.00 H new ATOM 904 N ALA A 59 6.840 -6.138 -7.027 1.00 0.00 N ATOM 905 CA ALA A 59 8.010 -5.628 -7.795 1.00 0.00 C ATOM 906 C ALA A 59 7.800 -4.152 -8.140 1.00 0.00 C ATOM 907 O ALA A 59 8.652 -3.319 -7.891 1.00 0.00 O ATOM 908 CB ALA A 59 8.162 -6.435 -9.087 1.00 0.00 C ATOM 0 H ALA A 59 6.384 -6.960 -7.423 1.00 0.00 H new ATOM 0 HA ALA A 59 8.910 -5.732 -7.189 1.00 0.00 H new ATOM 0 HB1 ALA A 59 9.018 -6.063 -9.650 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.317 -7.486 -8.843 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.259 -6.332 -9.689 1.00 0.00 H new ATOM 914 N ALA A 60 6.674 -3.816 -8.708 1.00 0.00 N ATOM 915 CA ALA A 60 6.425 -2.391 -9.068 1.00 0.00 C ATOM 916 C ALA A 60 6.432 -1.538 -7.798 1.00 0.00 C ATOM 917 O ALA A 60 6.890 -0.410 -7.794 1.00 0.00 O ATOM 918 CB ALA A 60 5.068 -2.272 -9.766 1.00 0.00 C ATOM 0 H ALA A 60 5.919 -4.463 -8.937 1.00 0.00 H new ATOM 0 HA ALA A 60 7.207 -2.040 -9.741 1.00 0.00 H new ATOM 0 HB1 ALA A 60 4.885 -1.230 -10.030 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.069 -2.881 -10.670 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.282 -2.620 -9.096 1.00 0.00 H new ATOM 924 N LEU A 61 5.940 -2.071 -6.716 1.00 0.00 N ATOM 925 CA LEU A 61 5.932 -1.296 -5.446 1.00 0.00 C ATOM 926 C LEU A 61 7.379 -1.030 -5.041 1.00 0.00 C ATOM 927 O LEU A 61 7.762 0.088 -4.760 1.00 0.00 O ATOM 928 CB LEU A 61 5.228 -2.123 -4.349 1.00 0.00 C ATOM 929 CG LEU A 61 4.735 -1.244 -3.171 1.00 0.00 C ATOM 930 CD1 LEU A 61 5.750 -0.152 -2.801 1.00 0.00 C ATOM 931 CD2 LEU A 61 3.381 -0.599 -3.526 1.00 0.00 C ATOM 0 H LEU A 61 5.543 -3.009 -6.656 1.00 0.00 H new ATOM 0 HA LEU A 61 5.400 -0.353 -5.577 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.380 -2.651 -4.784 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.915 -2.880 -3.971 1.00 0.00 H new ATOM 0 HG LEU A 61 4.619 -1.895 -2.304 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.362 0.439 -1.971 1.00 0.00 H new ATOM 0 HD12 LEU A 61 6.692 -0.615 -2.508 1.00 0.00 H new ATOM 0 HD13 LEU A 61 5.917 0.496 -3.661 1.00 0.00 H new ATOM 0 HD21 LEU A 61 3.042 0.017 -2.693 1.00 0.00 H new ATOM 0 HD22 LEU A 61 3.496 0.023 -4.414 1.00 0.00 H new ATOM 0 HD23 LEU A 61 2.646 -1.380 -3.723 1.00 0.00 H new