USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 473 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 56 GLN : amide:sc= -4.84! C(o=-7.3!,f=-7.3!) USER MOD Set 1.2: A 57 ASN : amide:sc= -2.41! C(o=-7.3!,f=-11!) USER MOD Set 2.1: A 32 HIS : no HD1:sc= -4.01! C(o=-5.3!,f=-5!) USER MOD Set 2.2: A 58 ASN : amide:sc= -1.26! C(o=-5.3!,f=-7.9!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 54:sc= 0.898 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -39:sc= 0.0349 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 GLN : amide:sc= 0 X(o=0,f=0.082) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot -81:sc= 0.475 USER MOD Single : A 63 ASN : amide:sc= -0.206 X(o=-0.21,f=-0.2) USER MOD Single : A 64 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.129) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= -2.27! USER MOD Single : A 71 SER OG : rot 69:sc= 0.462 USER MOD Single : A 72 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.916 -6.026 11.750 1.00 0.00 N ATOM 2 CA GLY A 1 3.697 -6.297 12.489 1.00 0.00 C ATOM 3 C GLY A 1 2.558 -5.381 12.086 1.00 0.00 C ATOM 4 O GLY A 1 2.742 -4.171 11.960 1.00 0.00 O ATOM 0 H1 GLY A 1 5.664 -6.678 12.062 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.743 -6.159 10.733 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.217 -5.046 11.924 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.400 -7.333 12.327 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.890 -6.184 13.556 1.00 0.00 H new ATOM 8 N SER A 2 1.379 -5.960 11.881 1.00 0.00 N ATOM 9 CA SER A 2 0.208 -5.187 11.484 1.00 0.00 C ATOM 10 C SER A 2 -0.147 -4.154 12.549 1.00 0.00 C ATOM 11 O SER A 2 0.014 -4.397 13.745 1.00 0.00 O ATOM 12 CB SER A 2 -0.983 -6.117 11.242 1.00 0.00 C ATOM 13 OG SER A 2 -0.921 -6.700 9.952 1.00 0.00 O ATOM 0 H SER A 2 1.210 -6.961 11.983 1.00 0.00 H new ATOM 0 HA SER A 2 0.445 -4.662 10.559 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.996 -6.901 11.999 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.913 -5.558 11.347 1.00 0.00 H new ATOM 0 HG SER A 2 -1.692 -7.291 9.823 1.00 0.00 H new ATOM 19 N SER A 3 -0.631 -2.998 12.104 1.00 0.00 N ATOM 20 CA SER A 3 -1.006 -1.925 13.017 1.00 0.00 C ATOM 21 C SER A 3 -2.485 -1.579 12.871 1.00 0.00 C ATOM 22 O SER A 3 -2.841 -0.563 12.275 1.00 0.00 O ATOM 23 CB SER A 3 -0.152 -0.683 12.755 1.00 0.00 C ATOM 24 OG SER A 3 -0.373 -0.178 11.450 1.00 0.00 O ATOM 0 H SER A 3 -0.772 -2.781 11.117 1.00 0.00 H new ATOM 0 HA SER A 3 -0.831 -2.270 14.036 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.388 0.086 13.491 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.902 -0.930 12.879 1.00 0.00 H new ATOM 0 HG SER A 3 -1.332 -0.030 11.315 1.00 0.00 H new ATOM 30 N GLY A 4 -3.343 -2.433 13.420 1.00 0.00 N ATOM 31 CA GLY A 4 -4.774 -2.202 13.341 1.00 0.00 C ATOM 32 C GLY A 4 -5.575 -3.482 13.463 1.00 0.00 C ATOM 33 O GLY A 4 -5.030 -4.579 13.339 1.00 0.00 O ATOM 0 H GLY A 4 -3.073 -3.281 13.918 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.072 -1.514 14.132 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.009 -1.719 12.393 1.00 0.00 H new ATOM 37 N SER A 5 -6.874 -3.344 13.709 1.00 0.00 N ATOM 38 CA SER A 5 -7.752 -4.500 13.854 1.00 0.00 C ATOM 39 C SER A 5 -8.773 -4.552 12.721 1.00 0.00 C ATOM 40 O SER A 5 -8.878 -3.621 11.922 1.00 0.00 O ATOM 41 CB SER A 5 -8.473 -4.454 15.203 1.00 0.00 C ATOM 42 OG SER A 5 -9.133 -3.213 15.386 1.00 0.00 O ATOM 0 H SER A 5 -7.342 -2.444 13.812 1.00 0.00 H new ATOM 0 HA SER A 5 -7.138 -5.399 13.809 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.197 -5.267 15.260 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.755 -4.610 16.008 1.00 0.00 H new ATOM 0 HG SER A 5 -9.587 -3.209 16.254 1.00 0.00 H new ATOM 48 N SER A 6 -9.523 -5.648 12.658 1.00 0.00 N ATOM 49 CA SER A 6 -10.533 -5.825 11.622 1.00 0.00 C ATOM 50 C SER A 6 -11.859 -5.199 12.043 1.00 0.00 C ATOM 51 O SER A 6 -12.907 -5.494 11.470 1.00 0.00 O ATOM 52 CB SER A 6 -10.730 -7.312 11.321 1.00 0.00 C ATOM 53 OG SER A 6 -9.708 -7.799 10.468 1.00 0.00 O ATOM 0 H SER A 6 -9.450 -6.427 13.313 1.00 0.00 H new ATOM 0 HA SER A 6 -10.185 -5.322 10.720 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.731 -7.878 12.253 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.703 -7.466 10.853 1.00 0.00 H new ATOM 0 HG SER A 6 -9.855 -8.752 10.292 1.00 0.00 H new ATOM 59 N GLY A 7 -11.804 -4.333 13.050 1.00 0.00 N ATOM 60 CA GLY A 7 -13.007 -3.679 13.532 1.00 0.00 C ATOM 61 C GLY A 7 -13.573 -2.694 12.529 1.00 0.00 C ATOM 62 O GLY A 7 -13.887 -3.063 11.398 1.00 0.00 O ATOM 0 H GLY A 7 -10.948 -4.073 13.541 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.760 -4.433 13.761 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.785 -3.158 14.463 1.00 0.00 H new ATOM 66 N GLU A 8 -13.706 -1.438 12.944 1.00 0.00 N ATOM 67 CA GLU A 8 -14.241 -0.399 12.073 1.00 0.00 C ATOM 68 C GLU A 8 -13.762 -0.592 10.637 1.00 0.00 C ATOM 69 O GLU A 8 -12.561 -0.580 10.366 1.00 0.00 O ATOM 70 CB GLU A 8 -13.827 0.985 12.579 1.00 0.00 C ATOM 71 CG GLU A 8 -14.684 1.495 13.726 1.00 0.00 C ATOM 72 CD GLU A 8 -16.028 2.021 13.261 1.00 0.00 C ATOM 73 OE1 GLU A 8 -16.483 1.610 12.174 1.00 0.00 O ATOM 74 OE2 GLU A 8 -16.624 2.845 13.986 1.00 0.00 O ATOM 0 H GLU A 8 -13.451 -1.116 13.878 1.00 0.00 H new ATOM 0 HA GLU A 8 -15.328 -0.473 12.088 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -12.787 0.948 12.902 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -13.879 1.695 11.754 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -14.842 0.689 14.443 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -14.149 2.287 14.250 1.00 0.00 H new ATOM 81 N ILE A 9 -14.709 -0.770 9.722 1.00 0.00 N ATOM 82 CA ILE A 9 -14.384 -0.965 8.315 1.00 0.00 C ATOM 83 C ILE A 9 -15.229 -0.061 7.425 1.00 0.00 C ATOM 84 O ILE A 9 -16.375 0.250 7.750 1.00 0.00 O ATOM 85 CB ILE A 9 -14.594 -2.430 7.886 1.00 0.00 C ATOM 86 CG1 ILE A 9 -15.731 -3.062 8.692 1.00 0.00 C ATOM 87 CG2 ILE A 9 -13.308 -3.223 8.063 1.00 0.00 C ATOM 88 CD1 ILE A 9 -16.163 -4.414 8.169 1.00 0.00 C ATOM 0 H ILE A 9 -15.707 -0.783 9.930 1.00 0.00 H new ATOM 0 HA ILE A 9 -13.332 -0.707 8.196 1.00 0.00 H new ATOM 0 HB ILE A 9 -14.867 -2.449 6.831 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -15.415 -3.167 9.730 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -16.588 -2.388 8.686 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -13.472 -4.256 7.756 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.522 -2.783 7.450 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -13.007 -3.199 9.110 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -16.972 -4.802 8.788 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -16.510 -4.312 7.141 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -15.319 -5.103 8.201 1.00 0.00 H new ATOM 100 N GLU A 10 -14.656 0.357 6.300 1.00 0.00 N ATOM 101 CA GLU A 10 -15.358 1.226 5.363 1.00 0.00 C ATOM 102 C GLU A 10 -15.272 0.675 3.942 1.00 0.00 C ATOM 103 O GLU A 10 -14.352 -0.072 3.608 1.00 0.00 O ATOM 104 CB GLU A 10 -14.777 2.640 5.410 1.00 0.00 C ATOM 105 CG GLU A 10 -15.445 3.539 6.437 1.00 0.00 C ATOM 106 CD GLU A 10 -16.952 3.586 6.279 1.00 0.00 C ATOM 107 OE1 GLU A 10 -17.430 4.273 5.352 1.00 0.00 O ATOM 108 OE2 GLU A 10 -17.653 2.935 7.082 1.00 0.00 O ATOM 0 H GLU A 10 -13.709 0.108 6.016 1.00 0.00 H new ATOM 0 HA GLU A 10 -16.407 1.263 5.657 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.712 2.579 5.632 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.872 3.096 4.424 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -15.199 3.185 7.438 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.042 4.548 6.348 1.00 0.00 H new ATOM 115 N LYS A 11 -16.237 1.050 3.109 1.00 0.00 N ATOM 116 CA LYS A 11 -16.271 0.596 1.724 1.00 0.00 C ATOM 117 C LYS A 11 -15.453 1.520 0.828 1.00 0.00 C ATOM 118 O LYS A 11 -15.089 2.626 1.227 1.00 0.00 O ATOM 119 CB LYS A 11 -17.716 0.531 1.223 1.00 0.00 C ATOM 120 CG LYS A 11 -17.840 0.054 -0.213 1.00 0.00 C ATOM 121 CD LYS A 11 -19.290 -0.199 -0.594 1.00 0.00 C ATOM 122 CE LYS A 11 -19.483 -0.172 -2.102 1.00 0.00 C ATOM 123 NZ LYS A 11 -18.837 -1.338 -2.765 1.00 0.00 N ATOM 0 H LYS A 11 -17.006 1.667 3.369 1.00 0.00 H new ATOM 0 HA LYS A 11 -15.833 -0.401 1.684 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -18.286 -0.136 1.869 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -18.166 1.520 1.309 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -17.412 0.799 -0.883 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -17.263 -0.862 -0.344 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -19.607 -1.166 -0.203 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -19.926 0.556 -0.131 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -20.549 -0.168 -2.332 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.067 0.751 -2.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -18.991 -1.283 -3.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -17.816 -1.328 -2.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -19.252 -2.219 -2.400 1.00 0.00 H new ATOM 137 N GLY A 12 -15.168 1.060 -0.386 1.00 0.00 N ATOM 138 CA GLY A 12 -14.395 1.859 -1.320 1.00 0.00 C ATOM 139 C GLY A 12 -13.041 1.249 -1.623 1.00 0.00 C ATOM 140 O GLY A 12 -12.897 0.028 -1.661 1.00 0.00 O ATOM 0 H GLY A 12 -15.458 0.148 -0.740 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.955 1.971 -2.248 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.256 2.859 -0.909 1.00 0.00 H new ATOM 144 N GLY A 13 -12.045 2.102 -1.842 1.00 0.00 N ATOM 145 CA GLY A 13 -10.709 1.621 -2.143 1.00 0.00 C ATOM 146 C GLY A 13 -10.192 2.138 -3.471 1.00 0.00 C ATOM 147 O GLY A 13 -10.817 2.995 -4.098 1.00 0.00 O ATOM 0 H GLY A 13 -12.139 3.117 -1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.029 1.926 -1.348 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.713 0.531 -2.158 1.00 0.00 H new ATOM 151 N CYS A 14 -9.048 1.618 -3.901 1.00 0.00 N ATOM 152 CA CYS A 14 -8.445 2.033 -5.162 1.00 0.00 C ATOM 153 C CYS A 14 -8.813 1.066 -6.284 1.00 0.00 C ATOM 154 O CYS A 14 -9.642 1.377 -7.138 1.00 0.00 O ATOM 155 CB CYS A 14 -6.924 2.114 -5.022 1.00 0.00 C ATOM 156 SG CYS A 14 -6.330 3.650 -4.243 1.00 0.00 S ATOM 0 H CYS A 14 -8.519 0.908 -3.395 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.833 3.020 -5.414 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.578 1.264 -4.434 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.473 2.023 -6.010 1.00 0.00 H new ATOM 161 N GLY A 15 -8.188 -0.108 -6.275 1.00 0.00 N ATOM 162 CA GLY A 15 -8.463 -1.102 -7.296 1.00 0.00 C ATOM 163 C GLY A 15 -7.278 -2.013 -7.551 1.00 0.00 C ATOM 164 O GLY A 15 -6.640 -2.490 -6.613 1.00 0.00 O ATOM 0 H GLY A 15 -7.497 -0.388 -5.579 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -9.321 -1.703 -6.993 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.738 -0.600 -8.224 1.00 0.00 H new ATOM 168 N ASP A 16 -6.985 -2.256 -8.824 1.00 0.00 N ATOM 169 CA ASP A 16 -5.869 -3.117 -9.200 1.00 0.00 C ATOM 170 C ASP A 16 -4.724 -2.297 -9.785 1.00 0.00 C ATOM 171 O ASP A 16 -4.544 -2.214 -11.000 1.00 0.00 O ATOM 172 CB ASP A 16 -6.328 -4.169 -10.211 1.00 0.00 C ATOM 173 CG ASP A 16 -5.303 -5.269 -10.407 1.00 0.00 C ATOM 174 OD1 ASP A 16 -4.215 -4.978 -10.946 1.00 0.00 O ATOM 175 OD2 ASP A 16 -5.589 -6.421 -10.020 1.00 0.00 O ATOM 0 H ASP A 16 -7.504 -1.869 -9.612 1.00 0.00 H new ATOM 0 HA ASP A 16 -5.510 -3.619 -8.302 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -7.267 -4.607 -9.874 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -6.527 -3.687 -11.168 1.00 0.00 H new ATOM 180 N PRO A 17 -3.930 -1.674 -8.901 1.00 0.00 N ATOM 181 CA PRO A 17 -2.789 -0.848 -9.307 1.00 0.00 C ATOM 182 C PRO A 17 -1.651 -1.679 -9.891 1.00 0.00 C ATOM 183 O PRO A 17 -0.602 -1.147 -10.251 1.00 0.00 O ATOM 184 CB PRO A 17 -2.349 -0.184 -8.000 1.00 0.00 C ATOM 185 CG PRO A 17 -2.812 -1.111 -6.929 1.00 0.00 C ATOM 186 CD PRO A 17 -4.086 -1.728 -7.438 1.00 0.00 C ATOM 0 HA PRO A 17 -3.057 -0.140 -10.092 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.268 -0.051 -7.968 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.795 0.804 -7.888 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.063 -1.876 -6.724 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.984 -0.575 -5.996 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.206 -2.752 -7.084 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.963 -1.171 -7.106 1.00 0.00 H new ATOM 194 N GLY A 18 -1.866 -2.988 -9.982 1.00 0.00 N ATOM 195 CA GLY A 18 -0.850 -3.871 -10.524 1.00 0.00 C ATOM 196 C GLY A 18 0.139 -4.332 -9.471 1.00 0.00 C ATOM 197 O GLY A 18 0.269 -3.707 -8.418 1.00 0.00 O ATOM 0 H GLY A 18 -2.726 -3.453 -9.690 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.330 -4.741 -10.972 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.314 -3.357 -11.321 1.00 0.00 H new ATOM 201 N ILE A 19 0.834 -5.427 -9.754 1.00 0.00 N ATOM 202 CA ILE A 19 1.815 -5.971 -8.823 1.00 0.00 C ATOM 203 C ILE A 19 3.237 -5.705 -9.305 1.00 0.00 C ATOM 204 O ILE A 19 3.551 -5.826 -10.489 1.00 0.00 O ATOM 205 CB ILE A 19 1.627 -7.487 -8.629 1.00 0.00 C ATOM 206 CG1 ILE A 19 0.237 -7.782 -8.060 1.00 0.00 C ATOM 207 CG2 ILE A 19 2.708 -8.042 -7.714 1.00 0.00 C ATOM 208 CD1 ILE A 19 0.073 -7.360 -6.617 1.00 0.00 C ATOM 0 H ILE A 19 0.736 -5.956 -10.621 1.00 0.00 H new ATOM 0 HA ILE A 19 1.657 -5.468 -7.869 1.00 0.00 H new ATOM 0 HB ILE A 19 1.713 -7.976 -9.599 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.511 -7.271 -8.667 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.039 -8.851 -8.142 1.00 0.00 H new ATOM 0 HG21 ILE A 19 2.561 -9.115 -7.587 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.688 -7.859 -8.156 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.651 -7.550 -6.743 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.936 -7.599 -6.280 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.797 -7.890 -5.998 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.239 -6.286 -6.531 1.00 0.00 H new ATOM 220 N PRO A 20 4.121 -5.335 -8.366 1.00 0.00 N ATOM 221 CA PRO A 20 5.525 -5.046 -8.670 1.00 0.00 C ATOM 222 C PRO A 20 6.306 -6.299 -9.049 1.00 0.00 C ATOM 223 O PRO A 20 6.155 -7.349 -8.425 1.00 0.00 O ATOM 224 CB PRO A 20 6.058 -4.460 -7.360 1.00 0.00 C ATOM 225 CG PRO A 20 5.173 -5.026 -6.304 1.00 0.00 C ATOM 226 CD PRO A 20 3.816 -5.170 -6.934 1.00 0.00 C ATOM 0 HA PRO A 20 5.627 -4.378 -9.525 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.099 -4.739 -7.196 1.00 0.00 H new ATOM 0 HB3 PRO A 20 6.018 -3.371 -7.368 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.546 -5.990 -5.957 1.00 0.00 H new ATOM 0 HG3 PRO A 20 5.132 -4.369 -5.435 1.00 0.00 H new ATOM 0 HD2 PRO A 20 3.277 -6.030 -6.536 1.00 0.00 H new ATOM 0 HD3 PRO A 20 3.194 -4.293 -6.754 1.00 0.00 H new ATOM 234 N ALA A 21 7.141 -6.182 -10.076 1.00 0.00 N ATOM 235 CA ALA A 21 7.948 -7.305 -10.537 1.00 0.00 C ATOM 236 C ALA A 21 8.791 -7.878 -9.403 1.00 0.00 C ATOM 237 O ALA A 21 9.117 -7.177 -8.444 1.00 0.00 O ATOM 238 CB ALA A 21 8.838 -6.877 -11.694 1.00 0.00 C ATOM 0 H ALA A 21 7.276 -5.320 -10.605 1.00 0.00 H new ATOM 0 HA ALA A 21 7.272 -8.087 -10.883 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.435 -7.726 -12.027 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.218 -6.523 -12.518 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.500 -6.075 -11.367 1.00 0.00 H new ATOM 244 N TYR A 22 9.140 -9.154 -9.517 1.00 0.00 N ATOM 245 CA TYR A 22 9.942 -9.822 -8.500 1.00 0.00 C ATOM 246 C TYR A 22 9.586 -9.315 -7.105 1.00 0.00 C ATOM 247 O TYR A 22 10.434 -9.261 -6.216 1.00 0.00 O ATOM 248 CB TYR A 22 11.432 -9.602 -8.769 1.00 0.00 C ATOM 249 CG TYR A 22 11.870 -10.048 -10.145 1.00 0.00 C ATOM 250 CD1 TYR A 22 11.824 -9.177 -11.227 1.00 0.00 C ATOM 251 CD2 TYR A 22 12.330 -11.340 -10.365 1.00 0.00 C ATOM 252 CE1 TYR A 22 12.224 -9.580 -12.486 1.00 0.00 C ATOM 253 CE2 TYR A 22 12.733 -11.752 -11.620 1.00 0.00 C ATOM 254 CZ TYR A 22 12.678 -10.868 -12.678 1.00 0.00 C ATOM 255 OH TYR A 22 13.076 -11.275 -13.931 1.00 0.00 O ATOM 0 H TYR A 22 8.880 -9.747 -10.305 1.00 0.00 H new ATOM 0 HA TYR A 22 9.725 -10.889 -8.546 1.00 0.00 H new ATOM 0 HB2 TYR A 22 11.662 -8.543 -8.649 1.00 0.00 H new ATOM 0 HB3 TYR A 22 12.012 -10.141 -8.020 1.00 0.00 H new ATOM 0 HD1 TYR A 22 11.469 -8.167 -11.081 1.00 0.00 H new ATOM 0 HD2 TYR A 22 12.373 -12.035 -9.540 1.00 0.00 H new ATOM 0 HE1 TYR A 22 12.181 -8.890 -13.316 1.00 0.00 H new ATOM 0 HE2 TYR A 22 13.089 -12.760 -11.772 1.00 0.00 H new ATOM 0 HH TYR A 22 13.369 -12.209 -13.894 1.00 0.00 H new ATOM 265 N GLY A 23 8.322 -8.944 -6.923 1.00 0.00 N ATOM 266 CA GLY A 23 7.873 -8.446 -5.636 1.00 0.00 C ATOM 267 C GLY A 23 6.493 -8.953 -5.267 1.00 0.00 C ATOM 268 O GLY A 23 5.520 -8.700 -5.977 1.00 0.00 O ATOM 0 H GLY A 23 7.601 -8.980 -7.644 1.00 0.00 H new ATOM 0 HA2 GLY A 23 8.584 -8.745 -4.866 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.863 -7.356 -5.655 1.00 0.00 H new ATOM 272 N LYS A 24 6.407 -9.673 -4.154 1.00 0.00 N ATOM 273 CA LYS A 24 5.136 -10.218 -3.691 1.00 0.00 C ATOM 274 C LYS A 24 4.394 -9.207 -2.823 1.00 0.00 C ATOM 275 O LYS A 24 4.990 -8.556 -1.964 1.00 0.00 O ATOM 276 CB LYS A 24 5.368 -11.510 -2.903 1.00 0.00 C ATOM 277 CG LYS A 24 5.766 -12.690 -3.772 1.00 0.00 C ATOM 278 CD LYS A 24 7.039 -12.404 -4.552 1.00 0.00 C ATOM 279 CE LYS A 24 7.761 -13.688 -4.931 1.00 0.00 C ATOM 280 NZ LYS A 24 7.281 -14.231 -6.232 1.00 0.00 N ATOM 0 H LYS A 24 7.203 -9.893 -3.555 1.00 0.00 H new ATOM 0 HA LYS A 24 4.524 -10.438 -4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.147 -11.338 -2.160 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.458 -11.762 -2.358 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.912 -13.571 -3.147 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.958 -12.921 -4.465 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.796 -11.842 -5.454 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.700 -11.777 -3.954 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.833 -13.498 -4.990 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.612 -14.433 -4.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.797 -15.106 -6.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.263 -14.436 -6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.447 -13.531 -6.983 1.00 0.00 H new ATOM 294 N ARG A 25 3.091 -9.082 -3.051 1.00 0.00 N ATOM 295 CA ARG A 25 2.268 -8.150 -2.290 1.00 0.00 C ATOM 296 C ARG A 25 1.452 -8.885 -1.231 1.00 0.00 C ATOM 297 O ARG A 25 1.008 -10.014 -1.446 1.00 0.00 O ATOM 298 CB ARG A 25 1.334 -7.379 -3.225 1.00 0.00 C ATOM 299 CG ARG A 25 0.138 -6.762 -2.518 1.00 0.00 C ATOM 300 CD ARG A 25 -0.757 -6.011 -3.491 1.00 0.00 C ATOM 301 NE ARG A 25 -0.045 -4.928 -4.165 1.00 0.00 N ATOM 302 CZ ARG A 25 -0.508 -4.302 -5.241 1.00 0.00 C ATOM 303 NH1 ARG A 25 -1.677 -4.648 -5.762 1.00 0.00 N ATOM 304 NH2 ARG A 25 0.198 -3.326 -5.798 1.00 0.00 N ATOM 0 H ARG A 25 2.582 -9.615 -3.757 1.00 0.00 H new ATOM 0 HA ARG A 25 2.931 -7.445 -1.789 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.900 -6.590 -3.720 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.977 -8.052 -4.004 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.437 -7.545 -2.023 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.485 -6.081 -1.741 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.148 -6.706 -4.234 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.614 -5.603 -2.955 1.00 0.00 H new ATOM 0 HE ARG A 25 0.857 -4.637 -3.789 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.223 -5.397 -5.336 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.030 -4.165 -6.588 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.097 -3.056 -5.400 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.159 -2.846 -6.624 1.00 0.00 H new ATOM 318 N THR A 26 1.258 -8.239 -0.086 1.00 0.00 N ATOM 319 CA THR A 26 0.497 -8.831 1.007 1.00 0.00 C ATOM 320 C THR A 26 -0.891 -8.210 1.111 1.00 0.00 C ATOM 321 O THR A 26 -1.137 -7.355 1.959 1.00 0.00 O ATOM 322 CB THR A 26 1.225 -8.662 2.354 1.00 0.00 C ATOM 323 OG1 THR A 26 2.625 -8.909 2.189 1.00 0.00 O ATOM 324 CG2 THR A 26 0.657 -9.612 3.399 1.00 0.00 C ATOM 0 H THR A 26 1.618 -7.305 0.109 1.00 0.00 H new ATOM 0 HA THR A 26 0.400 -9.894 0.785 1.00 0.00 H new ATOM 0 HB THR A 26 1.075 -7.638 2.697 1.00 0.00 H new ATOM 0 HG1 THR A 26 3.080 -8.798 3.050 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.187 -9.475 4.342 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.403 -9.402 3.544 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.780 -10.641 3.060 1.00 0.00 H new ATOM 332 N GLY A 27 -1.797 -8.648 0.241 1.00 0.00 N ATOM 333 CA GLY A 27 -3.150 -8.124 0.252 1.00 0.00 C ATOM 334 C GLY A 27 -3.839 -8.270 -1.090 1.00 0.00 C ATOM 335 O GLY A 27 -3.307 -7.850 -2.118 1.00 0.00 O ATOM 0 H GLY A 27 -1.618 -9.356 -0.471 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.731 -8.643 1.014 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.126 -7.071 0.532 1.00 0.00 H new ATOM 339 N SER A 28 -5.026 -8.868 -1.082 1.00 0.00 N ATOM 340 CA SER A 28 -5.787 -9.074 -2.309 1.00 0.00 C ATOM 341 C SER A 28 -6.972 -8.116 -2.380 1.00 0.00 C ATOM 342 O SER A 28 -7.638 -8.009 -3.410 1.00 0.00 O ATOM 343 CB SER A 28 -6.280 -10.520 -2.392 1.00 0.00 C ATOM 344 OG SER A 28 -6.627 -10.864 -3.722 1.00 0.00 O ATOM 0 H SER A 28 -5.482 -9.218 -0.239 1.00 0.00 H new ATOM 0 HA SER A 28 -5.128 -8.873 -3.154 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.504 -11.194 -2.029 1.00 0.00 H new ATOM 0 HB3 SER A 28 -7.145 -10.651 -1.742 1.00 0.00 H new ATOM 0 HG SER A 28 -7.067 -10.102 -4.153 1.00 0.00 H new ATOM 350 N SER A 29 -7.230 -7.420 -1.277 1.00 0.00 N ATOM 351 CA SER A 29 -8.337 -6.473 -1.211 1.00 0.00 C ATOM 352 C SER A 29 -7.823 -5.049 -1.027 1.00 0.00 C ATOM 353 O SER A 29 -6.843 -4.817 -0.318 1.00 0.00 O ATOM 354 CB SER A 29 -9.282 -6.839 -0.065 1.00 0.00 C ATOM 355 OG SER A 29 -9.845 -8.125 -0.259 1.00 0.00 O ATOM 0 H SER A 29 -6.687 -7.494 -0.417 1.00 0.00 H new ATOM 0 HA SER A 29 -8.883 -6.525 -2.153 1.00 0.00 H new ATOM 0 HB2 SER A 29 -8.739 -6.815 0.880 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.078 -6.097 0.006 1.00 0.00 H new ATOM 0 HG SER A 29 -10.444 -8.336 0.488 1.00 0.00 H new ATOM 361 N PHE A 30 -8.492 -4.097 -1.670 1.00 0.00 N ATOM 362 CA PHE A 30 -8.103 -2.695 -1.579 1.00 0.00 C ATOM 363 C PHE A 30 -9.306 -1.818 -1.244 1.00 0.00 C ATOM 364 O PHE A 30 -10.176 -1.589 -2.085 1.00 0.00 O ATOM 365 CB PHE A 30 -7.472 -2.232 -2.894 1.00 0.00 C ATOM 366 CG PHE A 30 -6.726 -3.318 -3.615 1.00 0.00 C ATOM 367 CD1 PHE A 30 -5.392 -3.564 -3.336 1.00 0.00 C ATOM 368 CD2 PHE A 30 -7.360 -4.093 -4.573 1.00 0.00 C ATOM 369 CE1 PHE A 30 -4.703 -4.563 -3.998 1.00 0.00 C ATOM 370 CE2 PHE A 30 -6.677 -5.093 -5.238 1.00 0.00 C ATOM 371 CZ PHE A 30 -5.346 -5.328 -4.951 1.00 0.00 C ATOM 0 H PHE A 30 -9.306 -4.271 -2.260 1.00 0.00 H new ATOM 0 HA PHE A 30 -7.370 -2.599 -0.778 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -8.254 -1.844 -3.547 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -6.789 -1.407 -2.690 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -4.884 -2.968 -2.592 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.400 -3.913 -4.802 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.663 -4.745 -3.770 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.183 -5.691 -5.982 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.810 -6.108 -5.471 1.00 0.00 H new ATOM 381 N LEU A 31 -9.349 -1.330 -0.009 1.00 0.00 N ATOM 382 CA LEU A 31 -10.445 -0.479 0.440 1.00 0.00 C ATOM 383 C LEU A 31 -9.945 0.924 0.771 1.00 0.00 C ATOM 384 O LEU A 31 -8.739 1.170 0.812 1.00 0.00 O ATOM 385 CB LEU A 31 -11.126 -1.092 1.665 1.00 0.00 C ATOM 386 CG LEU A 31 -12.197 -2.146 1.381 1.00 0.00 C ATOM 387 CD1 LEU A 31 -12.659 -2.799 2.674 1.00 0.00 C ATOM 388 CD2 LEU A 31 -13.374 -1.523 0.645 1.00 0.00 C ATOM 0 H LEU A 31 -8.637 -1.509 0.699 1.00 0.00 H new ATOM 0 HA LEU A 31 -11.169 -0.405 -0.371 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -10.359 -1.543 2.294 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -11.581 -0.288 2.243 1.00 0.00 H new ATOM 0 HG LEU A 31 -11.763 -2.917 0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -13.421 -3.546 2.452 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -11.811 -3.279 3.162 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -13.077 -2.040 3.336 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -14.127 -2.287 0.451 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -13.808 -0.732 1.257 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -13.031 -1.103 -0.300 1.00 0.00 H new ATOM 400 N HIS A 32 -10.879 1.839 1.009 1.00 0.00 N ATOM 401 CA HIS A 32 -10.533 3.217 1.340 1.00 0.00 C ATOM 402 C HIS A 32 -9.790 3.286 2.671 1.00 0.00 C ATOM 403 O HIS A 32 -10.307 2.863 3.704 1.00 0.00 O ATOM 404 CB HIS A 32 -11.792 4.081 1.401 1.00 0.00 C ATOM 405 CG HIS A 32 -12.171 4.681 0.081 1.00 0.00 C ATOM 406 ND1 HIS A 32 -13.476 4.950 -0.276 1.00 0.00 N ATOM 407 CD2 HIS A 32 -11.408 5.065 -0.968 1.00 0.00 C ATOM 408 CE1 HIS A 32 -13.499 5.472 -1.489 1.00 0.00 C ATOM 409 NE2 HIS A 32 -12.257 5.553 -1.931 1.00 0.00 N ATOM 0 H HIS A 32 -11.881 1.651 0.979 1.00 0.00 H new ATOM 0 HA HIS A 32 -9.877 3.598 0.557 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -12.621 3.475 1.767 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -11.639 4.882 2.124 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -10.332 5.000 -1.036 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -14.383 5.780 -2.028 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -11.974 5.919 -2.840 1.00 0.00 H new ATOM 417 N GLY A 33 -8.573 3.821 2.637 1.00 0.00 N ATOM 418 CA GLY A 33 -7.779 3.934 3.846 1.00 0.00 C ATOM 419 C GLY A 33 -6.843 2.756 4.038 1.00 0.00 C ATOM 420 O GLY A 33 -5.862 2.848 4.776 1.00 0.00 O ATOM 0 H GLY A 33 -8.123 4.178 1.794 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.197 4.855 3.810 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.443 4.011 4.707 1.00 0.00 H new ATOM 424 N ASP A 34 -7.148 1.647 3.374 1.00 0.00 N ATOM 425 CA ASP A 34 -6.328 0.445 3.475 1.00 0.00 C ATOM 426 C ASP A 34 -4.884 0.738 3.078 1.00 0.00 C ATOM 427 O ASP A 34 -4.528 1.880 2.785 1.00 0.00 O ATOM 428 CB ASP A 34 -6.898 -0.664 2.591 1.00 0.00 C ATOM 429 CG ASP A 34 -8.192 -1.234 3.139 1.00 0.00 C ATOM 430 OD1 ASP A 34 -8.956 -0.472 3.767 1.00 0.00 O ATOM 431 OD2 ASP A 34 -8.439 -2.442 2.941 1.00 0.00 O ATOM 0 H ASP A 34 -7.957 1.555 2.760 1.00 0.00 H new ATOM 0 HA ASP A 34 -6.341 0.113 4.513 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.073 -0.272 1.589 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.163 -1.464 2.497 1.00 0.00 H new ATOM 436 N THR A 35 -4.055 -0.301 3.071 1.00 0.00 N ATOM 437 CA THR A 35 -2.650 -0.156 2.712 1.00 0.00 C ATOM 438 C THR A 35 -2.099 -1.446 2.115 1.00 0.00 C ATOM 439 O THR A 35 -2.490 -2.544 2.513 1.00 0.00 O ATOM 440 CB THR A 35 -1.796 0.237 3.933 1.00 0.00 C ATOM 441 OG1 THR A 35 -2.233 -0.487 5.089 1.00 0.00 O ATOM 442 CG2 THR A 35 -1.888 1.732 4.199 1.00 0.00 C ATOM 0 H THR A 35 -4.333 -1.253 3.310 1.00 0.00 H new ATOM 0 HA THR A 35 -2.594 0.638 1.968 1.00 0.00 H new ATOM 0 HB THR A 35 -0.757 -0.014 3.719 1.00 0.00 H new ATOM 0 HG1 THR A 35 -1.685 -0.233 5.861 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.277 1.986 5.065 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.528 2.279 3.328 1.00 0.00 H new ATOM 0 HG23 THR A 35 -2.925 2.004 4.394 1.00 0.00 H new ATOM 450 N LEU A 36 -1.189 -1.307 1.157 1.00 0.00 N ATOM 451 CA LEU A 36 -0.583 -2.462 0.504 1.00 0.00 C ATOM 452 C LEU A 36 0.892 -2.583 0.872 1.00 0.00 C ATOM 453 O LEU A 36 1.705 -1.727 0.518 1.00 0.00 O ATOM 454 CB LEU A 36 -0.735 -2.352 -1.014 1.00 0.00 C ATOM 455 CG LEU A 36 -2.162 -2.443 -1.554 1.00 0.00 C ATOM 456 CD1 LEU A 36 -2.159 -2.434 -3.075 1.00 0.00 C ATOM 457 CD2 LEU A 36 -2.853 -3.693 -1.028 1.00 0.00 C ATOM 0 H LEU A 36 -0.855 -0.406 0.815 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.099 -3.357 0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.307 -1.402 -1.334 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.142 -3.141 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.717 -1.572 -1.207 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.184 -2.499 -3.441 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.704 -1.510 -3.432 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.587 -3.286 -3.443 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -3.868 -3.741 -1.423 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -2.298 -4.576 -1.345 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.889 -3.658 0.061 1.00 0.00 H new ATOM 469 N THR A 37 1.234 -3.653 1.583 1.00 0.00 N ATOM 470 CA THR A 37 2.611 -3.887 1.998 1.00 0.00 C ATOM 471 C THR A 37 3.387 -4.644 0.926 1.00 0.00 C ATOM 472 O THR A 37 2.825 -5.467 0.203 1.00 0.00 O ATOM 473 CB THR A 37 2.674 -4.680 3.317 1.00 0.00 C ATOM 474 OG1 THR A 37 1.705 -4.172 4.240 1.00 0.00 O ATOM 475 CG2 THR A 37 4.062 -4.597 3.933 1.00 0.00 C ATOM 0 H THR A 37 0.575 -4.372 1.883 1.00 0.00 H new ATOM 0 HA THR A 37 3.066 -2.908 2.149 1.00 0.00 H new ATOM 0 HB THR A 37 2.454 -5.725 3.098 1.00 0.00 H new ATOM 0 HG1 THR A 37 1.750 -4.682 5.075 1.00 0.00 H new ATOM 0 HG21 THR A 37 4.082 -5.165 4.863 1.00 0.00 H new ATOM 0 HG22 THR A 37 4.793 -5.012 3.239 1.00 0.00 H new ATOM 0 HG23 THR A 37 4.307 -3.555 4.138 1.00 0.00 H new ATOM 483 N PHE A 38 4.682 -4.361 0.828 1.00 0.00 N ATOM 484 CA PHE A 38 5.535 -5.015 -0.157 1.00 0.00 C ATOM 485 C PHE A 38 6.808 -5.548 0.495 1.00 0.00 C ATOM 486 O PHE A 38 7.138 -5.184 1.623 1.00 0.00 O ATOM 487 CB PHE A 38 5.894 -4.040 -1.280 1.00 0.00 C ATOM 488 CG PHE A 38 4.697 -3.485 -1.997 1.00 0.00 C ATOM 489 CD1 PHE A 38 4.145 -4.157 -3.076 1.00 0.00 C ATOM 490 CD2 PHE A 38 4.123 -2.290 -1.593 1.00 0.00 C ATOM 491 CE1 PHE A 38 3.043 -3.649 -3.738 1.00 0.00 C ATOM 492 CE2 PHE A 38 3.021 -1.778 -2.251 1.00 0.00 C ATOM 493 CZ PHE A 38 2.481 -2.458 -3.325 1.00 0.00 C ATOM 0 H PHE A 38 5.163 -3.683 1.419 1.00 0.00 H new ATOM 0 HA PHE A 38 4.983 -5.856 -0.578 1.00 0.00 H new ATOM 0 HB2 PHE A 38 6.473 -3.216 -0.863 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.536 -4.548 -2.000 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.581 -5.089 -3.404 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.542 -1.753 -0.755 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.622 -4.183 -4.577 1.00 0.00 H new ATOM 0 HE2 PHE A 38 2.582 -0.846 -1.926 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.620 -2.058 -3.841 1.00 0.00 H new ATOM 503 N GLU A 39 7.517 -6.412 -0.225 1.00 0.00 N ATOM 504 CA GLU A 39 8.752 -6.996 0.284 1.00 0.00 C ATOM 505 C GLU A 39 9.614 -7.527 -0.858 1.00 0.00 C ATOM 506 O GLU A 39 9.207 -8.428 -1.591 1.00 0.00 O ATOM 507 CB GLU A 39 8.441 -8.125 1.269 1.00 0.00 C ATOM 508 CG GLU A 39 9.554 -8.383 2.271 1.00 0.00 C ATOM 509 CD GLU A 39 9.325 -9.641 3.086 1.00 0.00 C ATOM 510 OE1 GLU A 39 9.700 -10.732 2.609 1.00 0.00 O ATOM 511 OE2 GLU A 39 8.771 -9.534 4.200 1.00 0.00 O ATOM 0 H GLU A 39 7.257 -6.722 -1.161 1.00 0.00 H new ATOM 0 HA GLU A 39 9.306 -6.214 0.802 1.00 0.00 H new ATOM 0 HB2 GLU A 39 7.526 -7.882 1.810 1.00 0.00 H new ATOM 0 HB3 GLU A 39 8.248 -9.040 0.710 1.00 0.00 H new ATOM 0 HG2 GLU A 39 10.503 -8.466 1.741 1.00 0.00 H new ATOM 0 HG3 GLU A 39 9.638 -7.529 2.943 1.00 0.00 H new ATOM 518 N CYS A 40 10.807 -6.960 -1.003 1.00 0.00 N ATOM 519 CA CYS A 40 11.728 -7.373 -2.055 1.00 0.00 C ATOM 520 C CYS A 40 12.777 -8.339 -1.512 1.00 0.00 C ATOM 521 O CYS A 40 13.128 -8.314 -0.332 1.00 0.00 O ATOM 522 CB CYS A 40 12.414 -6.152 -2.671 1.00 0.00 C ATOM 523 SG CYS A 40 11.270 -4.811 -3.131 1.00 0.00 S ATOM 0 H CYS A 40 11.159 -6.213 -0.405 1.00 0.00 H new ATOM 0 HA CYS A 40 11.152 -7.885 -2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 40 13.146 -5.764 -1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 40 12.964 -6.466 -3.558 1.00 0.00 H new ATOM 528 N PRO A 41 13.290 -9.211 -2.393 1.00 0.00 N ATOM 529 CA PRO A 41 14.307 -10.201 -2.025 1.00 0.00 C ATOM 530 C PRO A 41 15.657 -9.561 -1.723 1.00 0.00 C ATOM 531 O PRO A 41 15.927 -8.434 -2.138 1.00 0.00 O ATOM 532 CB PRO A 41 14.402 -11.090 -3.268 1.00 0.00 C ATOM 533 CG PRO A 41 13.958 -10.218 -4.392 1.00 0.00 C ATOM 534 CD PRO A 41 12.918 -9.297 -3.815 1.00 0.00 C ATOM 0 HA PRO A 41 14.040 -10.741 -1.117 1.00 0.00 H new ATOM 0 HB2 PRO A 41 15.420 -11.447 -3.422 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.766 -11.970 -3.175 1.00 0.00 H new ATOM 0 HG2 PRO A 41 14.795 -9.653 -4.802 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.544 -10.812 -5.207 1.00 0.00 H new ATOM 0 HD2 PRO A 41 12.937 -8.319 -4.295 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.912 -9.696 -3.944 1.00 0.00 H new ATOM 542 N ALA A 42 16.502 -10.287 -0.998 1.00 0.00 N ATOM 543 CA ALA A 42 17.826 -9.790 -0.643 1.00 0.00 C ATOM 544 C ALA A 42 18.624 -9.414 -1.887 1.00 0.00 C ATOM 545 O ALA A 42 19.584 -8.649 -1.813 1.00 0.00 O ATOM 546 CB ALA A 42 18.578 -10.829 0.175 1.00 0.00 C ATOM 0 H ALA A 42 16.293 -11.221 -0.645 1.00 0.00 H new ATOM 0 HA ALA A 42 17.699 -8.891 -0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 42 19.565 -10.444 0.433 1.00 0.00 H new ATOM 0 HB2 ALA A 42 18.023 -11.045 1.088 1.00 0.00 H new ATOM 0 HB3 ALA A 42 18.686 -11.743 -0.409 1.00 0.00 H new ATOM 552 N ALA A 43 18.219 -9.958 -3.030 1.00 0.00 N ATOM 553 CA ALA A 43 18.895 -9.679 -4.291 1.00 0.00 C ATOM 554 C ALA A 43 18.706 -8.224 -4.705 1.00 0.00 C ATOM 555 O ALA A 43 19.386 -7.730 -5.605 1.00 0.00 O ATOM 556 CB ALA A 43 18.385 -10.610 -5.381 1.00 0.00 C ATOM 0 H ALA A 43 17.426 -10.595 -3.109 1.00 0.00 H new ATOM 0 HA ALA A 43 19.962 -9.854 -4.149 1.00 0.00 H new ATOM 0 HB1 ALA A 43 18.899 -10.390 -6.317 1.00 0.00 H new ATOM 0 HB2 ALA A 43 18.578 -11.644 -5.096 1.00 0.00 H new ATOM 0 HB3 ALA A 43 17.313 -10.463 -5.512 1.00 0.00 H new ATOM 562 N PHE A 44 17.778 -7.541 -4.043 1.00 0.00 N ATOM 563 CA PHE A 44 17.499 -6.141 -4.343 1.00 0.00 C ATOM 564 C PHE A 44 17.084 -5.387 -3.083 1.00 0.00 C ATOM 565 O PHE A 44 16.860 -5.988 -2.033 1.00 0.00 O ATOM 566 CB PHE A 44 16.399 -6.035 -5.401 1.00 0.00 C ATOM 567 CG PHE A 44 16.433 -7.142 -6.415 1.00 0.00 C ATOM 568 CD1 PHE A 44 17.510 -7.278 -7.276 1.00 0.00 C ATOM 569 CD2 PHE A 44 15.388 -8.047 -6.507 1.00 0.00 C ATOM 570 CE1 PHE A 44 17.544 -8.296 -8.210 1.00 0.00 C ATOM 571 CE2 PHE A 44 15.416 -9.068 -7.440 1.00 0.00 C ATOM 572 CZ PHE A 44 16.496 -9.192 -8.291 1.00 0.00 C ATOM 0 H PHE A 44 17.206 -7.934 -3.295 1.00 0.00 H new ATOM 0 HA PHE A 44 18.412 -5.689 -4.731 1.00 0.00 H new ATOM 0 HB2 PHE A 44 15.428 -6.037 -4.905 1.00 0.00 H new ATOM 0 HB3 PHE A 44 16.492 -5.079 -5.916 1.00 0.00 H new ATOM 0 HD1 PHE A 44 18.332 -6.580 -7.217 1.00 0.00 H new ATOM 0 HD2 PHE A 44 14.542 -7.954 -5.843 1.00 0.00 H new ATOM 0 HE1 PHE A 44 18.389 -8.391 -8.876 1.00 0.00 H new ATOM 0 HE2 PHE A 44 14.595 -9.767 -7.503 1.00 0.00 H new ATOM 0 HZ PHE A 44 16.521 -9.989 -9.019 1.00 0.00 H new ATOM 582 N GLU A 45 16.984 -4.066 -3.197 1.00 0.00 N ATOM 583 CA GLU A 45 16.597 -3.230 -2.067 1.00 0.00 C ATOM 584 C GLU A 45 15.397 -2.357 -2.422 1.00 0.00 C ATOM 585 O GLU A 45 15.345 -1.760 -3.499 1.00 0.00 O ATOM 586 CB GLU A 45 17.770 -2.349 -1.631 1.00 0.00 C ATOM 587 CG GLU A 45 17.401 -1.323 -0.573 1.00 0.00 C ATOM 588 CD GLU A 45 17.375 -1.910 0.825 1.00 0.00 C ATOM 589 OE1 GLU A 45 18.267 -2.725 1.142 1.00 0.00 O ATOM 590 OE2 GLU A 45 16.464 -1.554 1.601 1.00 0.00 O ATOM 0 H GLU A 45 17.165 -3.553 -4.059 1.00 0.00 H new ATOM 0 HA GLU A 45 16.317 -3.885 -1.242 1.00 0.00 H new ATOM 0 HB2 GLU A 45 18.567 -2.985 -1.246 1.00 0.00 H new ATOM 0 HB3 GLU A 45 18.168 -1.831 -2.504 1.00 0.00 H new ATOM 0 HG2 GLU A 45 18.116 -0.501 -0.605 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.422 -0.903 -0.805 1.00 0.00 H new ATOM 597 N LEU A 46 14.433 -2.288 -1.511 1.00 0.00 N ATOM 598 CA LEU A 46 13.232 -1.489 -1.726 1.00 0.00 C ATOM 599 C LEU A 46 13.580 -0.136 -2.339 1.00 0.00 C ATOM 600 O LEU A 46 14.446 0.581 -1.836 1.00 0.00 O ATOM 601 CB LEU A 46 12.486 -1.287 -0.406 1.00 0.00 C ATOM 602 CG LEU A 46 10.970 -1.119 -0.510 1.00 0.00 C ATOM 603 CD1 LEU A 46 10.302 -2.457 -0.784 1.00 0.00 C ATOM 604 CD2 LEU A 46 10.414 -0.493 0.761 1.00 0.00 C ATOM 0 H LEU A 46 14.460 -2.776 -0.616 1.00 0.00 H new ATOM 0 HA LEU A 46 12.588 -2.027 -2.421 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.693 -2.141 0.239 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.896 -0.406 0.089 1.00 0.00 H new ATOM 0 HG LEU A 46 10.754 -0.451 -1.344 1.00 0.00 H new ATOM 0 HD11 LEU A 46 9.223 -2.317 -0.855 1.00 0.00 H new ATOM 0 HD12 LEU A 46 10.677 -2.866 -1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 46 10.526 -3.149 0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 46 9.334 -0.381 0.669 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.641 -1.135 1.612 1.00 0.00 H new ATOM 0 HD23 LEU A 46 10.869 0.486 0.913 1.00 0.00 H new ATOM 616 N VAL A 47 12.899 0.208 -3.427 1.00 0.00 N ATOM 617 CA VAL A 47 13.134 1.477 -4.106 1.00 0.00 C ATOM 618 C VAL A 47 11.831 2.242 -4.307 1.00 0.00 C ATOM 619 O VAL A 47 11.411 2.489 -5.437 1.00 0.00 O ATOM 620 CB VAL A 47 13.808 1.264 -5.475 1.00 0.00 C ATOM 621 CG1 VAL A 47 14.084 2.600 -6.148 1.00 0.00 C ATOM 622 CG2 VAL A 47 15.090 0.462 -5.318 1.00 0.00 C ATOM 0 H VAL A 47 12.180 -0.374 -3.857 1.00 0.00 H new ATOM 0 HA VAL A 47 13.799 2.059 -3.468 1.00 0.00 H new ATOM 0 HB VAL A 47 13.128 0.698 -6.111 1.00 0.00 H new ATOM 0 HG11 VAL A 47 14.560 2.430 -7.114 1.00 0.00 H new ATOM 0 HG12 VAL A 47 13.145 3.134 -6.296 1.00 0.00 H new ATOM 0 HG13 VAL A 47 14.745 3.195 -5.518 1.00 0.00 H new ATOM 0 HG21 VAL A 47 15.553 0.321 -6.295 1.00 0.00 H new ATOM 0 HG22 VAL A 47 15.778 0.999 -4.665 1.00 0.00 H new ATOM 0 HG23 VAL A 47 14.860 -0.510 -4.882 1.00 0.00 H new ATOM 632 N GLY A 48 11.193 2.616 -3.202 1.00 0.00 N ATOM 633 CA GLY A 48 9.944 3.350 -3.278 1.00 0.00 C ATOM 634 C GLY A 48 9.176 3.325 -1.971 1.00 0.00 C ATOM 635 O GLY A 48 9.756 3.108 -0.908 1.00 0.00 O ATOM 0 H GLY A 48 11.519 2.423 -2.255 1.00 0.00 H new ATOM 0 HA2 GLY A 48 10.150 4.384 -3.555 1.00 0.00 H new ATOM 0 HA3 GLY A 48 9.324 2.926 -4.068 1.00 0.00 H new ATOM 639 N GLU A 49 7.868 3.548 -2.051 1.00 0.00 N ATOM 640 CA GLU A 49 7.021 3.552 -0.864 1.00 0.00 C ATOM 641 C GLU A 49 6.703 2.128 -0.417 1.00 0.00 C ATOM 642 O GLU A 49 5.861 1.453 -1.010 1.00 0.00 O ATOM 643 CB GLU A 49 5.722 4.313 -1.140 1.00 0.00 C ATOM 644 CG GLU A 49 5.923 5.805 -1.347 1.00 0.00 C ATOM 645 CD GLU A 49 6.338 6.520 -0.075 1.00 0.00 C ATOM 646 OE1 GLU A 49 6.583 5.833 0.939 1.00 0.00 O ATOM 647 OE2 GLU A 49 6.417 7.766 -0.095 1.00 0.00 O ATOM 0 H GLU A 49 7.372 3.728 -2.924 1.00 0.00 H new ATOM 0 HA GLU A 49 7.565 4.053 -0.063 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.246 3.893 -2.026 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.037 4.159 -0.306 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.683 5.963 -2.112 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.998 6.244 -1.721 1.00 0.00 H new ATOM 654 N ARG A 50 7.384 1.678 0.632 1.00 0.00 N ATOM 655 CA ARG A 50 7.177 0.334 1.157 1.00 0.00 C ATOM 656 C ARG A 50 5.689 0.026 1.292 1.00 0.00 C ATOM 657 O ARG A 50 5.280 -1.135 1.272 1.00 0.00 O ATOM 658 CB ARG A 50 7.865 0.183 2.516 1.00 0.00 C ATOM 659 CG ARG A 50 7.107 0.839 3.658 1.00 0.00 C ATOM 660 CD ARG A 50 7.200 2.355 3.591 1.00 0.00 C ATOM 661 NE ARG A 50 8.585 2.818 3.585 1.00 0.00 N ATOM 662 CZ ARG A 50 8.941 4.067 3.304 1.00 0.00 C ATOM 663 NH1 ARG A 50 8.019 4.972 3.008 1.00 0.00 N ATOM 664 NH2 ARG A 50 10.222 4.412 3.318 1.00 0.00 N ATOM 0 H ARG A 50 8.083 2.224 1.135 1.00 0.00 H new ATOM 0 HA ARG A 50 7.615 -0.375 0.454 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.989 -0.878 2.735 1.00 0.00 H new ATOM 0 HB3 ARG A 50 8.864 0.615 2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.061 0.536 3.623 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.508 0.491 4.610 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.695 2.710 2.693 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.676 2.788 4.443 1.00 0.00 H new ATOM 0 HE ARG A 50 9.319 2.146 3.809 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.033 4.710 2.996 1.00 0.00 H new ATOM 0 HH12 ARG A 50 8.295 5.930 2.793 1.00 0.00 H new ATOM 0 HH21 ARG A 50 10.935 3.718 3.545 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.494 5.371 3.102 1.00 0.00 H new ATOM 678 N VAL A 51 4.883 1.075 1.430 1.00 0.00 N ATOM 679 CA VAL A 51 3.440 0.917 1.567 1.00 0.00 C ATOM 680 C VAL A 51 2.704 2.172 1.110 1.00 0.00 C ATOM 681 O VAL A 51 3.109 3.291 1.427 1.00 0.00 O ATOM 682 CB VAL A 51 3.045 0.605 3.023 1.00 0.00 C ATOM 683 CG1 VAL A 51 3.837 1.474 3.988 1.00 0.00 C ATOM 684 CG2 VAL A 51 1.550 0.799 3.222 1.00 0.00 C ATOM 0 H VAL A 51 5.205 2.043 1.450 1.00 0.00 H new ATOM 0 HA VAL A 51 3.152 0.079 0.933 1.00 0.00 H new ATOM 0 HB VAL A 51 3.283 -0.438 3.231 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.545 1.240 5.012 1.00 0.00 H new ATOM 0 HG12 VAL A 51 4.902 1.281 3.861 1.00 0.00 H new ATOM 0 HG13 VAL A 51 3.632 2.525 3.783 1.00 0.00 H new ATOM 0 HG21 VAL A 51 1.288 0.574 4.256 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.284 1.832 2.997 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.005 0.130 2.556 1.00 0.00 H new ATOM 694 N ILE A 52 1.622 1.978 0.365 1.00 0.00 N ATOM 695 CA ILE A 52 0.828 3.094 -0.134 1.00 0.00 C ATOM 696 C ILE A 52 -0.584 3.065 0.441 1.00 0.00 C ATOM 697 O ILE A 52 -1.044 2.036 0.937 1.00 0.00 O ATOM 698 CB ILE A 52 0.744 3.082 -1.672 1.00 0.00 C ATOM 699 CG1 ILE A 52 0.397 1.679 -2.175 1.00 0.00 C ATOM 700 CG2 ILE A 52 2.057 3.558 -2.278 1.00 0.00 C ATOM 701 CD1 ILE A 52 -0.178 1.664 -3.574 1.00 0.00 C ATOM 0 H ILE A 52 1.275 1.058 0.093 1.00 0.00 H new ATOM 0 HA ILE A 52 1.330 4.007 0.187 1.00 0.00 H new ATOM 0 HB ILE A 52 -0.046 3.765 -1.983 1.00 0.00 H new ATOM 0 HG12 ILE A 52 1.295 1.062 -2.153 1.00 0.00 H new ATOM 0 HG13 ILE A 52 -0.320 1.224 -1.491 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.982 3.544 -3.365 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.266 4.574 -1.942 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.864 2.898 -1.961 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -0.400 0.637 -3.865 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -1.094 2.254 -3.597 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.546 2.090 -4.269 1.00 0.00 H new ATOM 713 N THR A 53 -1.270 4.202 0.369 1.00 0.00 N ATOM 714 CA THR A 53 -2.630 4.308 0.882 1.00 0.00 C ATOM 715 C THR A 53 -3.567 4.898 -0.165 1.00 0.00 C ATOM 716 O THR A 53 -3.160 5.722 -0.985 1.00 0.00 O ATOM 717 CB THR A 53 -2.685 5.177 2.152 1.00 0.00 C ATOM 718 OG1 THR A 53 -1.543 4.916 2.975 1.00 0.00 O ATOM 719 CG2 THR A 53 -3.958 4.903 2.940 1.00 0.00 C ATOM 0 H THR A 53 -0.905 5.062 -0.040 1.00 0.00 H new ATOM 0 HA THR A 53 -2.955 3.297 1.128 1.00 0.00 H new ATOM 0 HB THR A 53 -2.682 6.224 1.849 1.00 0.00 H new ATOM 0 HG1 THR A 53 -1.585 5.474 3.780 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.975 5.528 3.833 1.00 0.00 H new ATOM 0 HG22 THR A 53 -4.825 5.131 2.321 1.00 0.00 H new ATOM 0 HG23 THR A 53 -3.987 3.853 3.232 1.00 0.00 H new ATOM 727 N CYS A 54 -4.826 4.471 -0.133 1.00 0.00 N ATOM 728 CA CYS A 54 -5.823 4.957 -1.080 1.00 0.00 C ATOM 729 C CYS A 54 -6.450 6.259 -0.588 1.00 0.00 C ATOM 730 O CYS A 54 -6.298 6.632 0.574 1.00 0.00 O ATOM 731 CB CYS A 54 -6.910 3.903 -1.293 1.00 0.00 C ATOM 732 SG CYS A 54 -7.827 4.086 -2.856 1.00 0.00 S ATOM 0 H CYS A 54 -5.179 3.790 0.539 1.00 0.00 H new ATOM 0 HA CYS A 54 -5.323 5.151 -2.029 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -6.452 2.914 -1.266 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -7.615 3.951 -0.463 1.00 0.00 H new ATOM 737 N GLN A 55 -7.154 6.944 -1.483 1.00 0.00 N ATOM 738 CA GLN A 55 -7.804 8.204 -1.141 1.00 0.00 C ATOM 739 C GLN A 55 -9.297 8.146 -1.443 1.00 0.00 C ATOM 740 O GLN A 55 -9.790 7.164 -1.997 1.00 0.00 O ATOM 741 CB GLN A 55 -7.160 9.359 -1.909 1.00 0.00 C ATOM 742 CG GLN A 55 -5.644 9.395 -1.797 1.00 0.00 C ATOM 743 CD GLN A 55 -5.167 10.184 -0.593 1.00 0.00 C ATOM 744 OE1 GLN A 55 -5.198 9.695 0.536 1.00 0.00 O ATOM 745 NE2 GLN A 55 -4.721 11.413 -0.829 1.00 0.00 N ATOM 0 H GLN A 55 -7.289 6.648 -2.450 1.00 0.00 H new ATOM 0 HA GLN A 55 -7.675 8.372 -0.072 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -7.436 9.284 -2.961 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -7.566 10.301 -1.539 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -5.264 8.375 -1.733 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -5.227 9.834 -2.703 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -4.713 11.779 -1.781 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -4.386 11.991 -0.058 1.00 0.00 H new ATOM 754 N GLN A 56 -10.012 9.205 -1.076 1.00 0.00 N ATOM 755 CA GLN A 56 -11.450 9.273 -1.308 1.00 0.00 C ATOM 756 C GLN A 56 -11.753 9.507 -2.784 1.00 0.00 C ATOM 757 O GLN A 56 -12.913 9.567 -3.187 1.00 0.00 O ATOM 758 CB GLN A 56 -12.071 10.388 -0.464 1.00 0.00 C ATOM 759 CG GLN A 56 -11.984 11.761 -1.111 1.00 0.00 C ATOM 760 CD GLN A 56 -13.149 12.044 -2.039 1.00 0.00 C ATOM 761 OE1 GLN A 56 -14.194 11.399 -1.957 1.00 0.00 O ATOM 762 NE2 GLN A 56 -12.974 13.013 -2.930 1.00 0.00 N ATOM 0 H GLN A 56 -9.619 10.027 -0.617 1.00 0.00 H new ATOM 0 HA GLN A 56 -11.886 8.318 -1.014 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -13.118 10.150 -0.276 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -11.572 10.420 0.505 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -11.951 12.524 -0.333 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -11.052 11.836 -1.671 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -12.091 13.522 -2.963 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -13.723 13.248 -3.582 1.00 0.00 H new ATOM 771 N ASN A 57 -10.701 9.639 -3.585 1.00 0.00 N ATOM 772 CA ASN A 57 -10.854 9.868 -5.017 1.00 0.00 C ATOM 773 C ASN A 57 -10.663 8.571 -5.799 1.00 0.00 C ATOM 774 O ASN A 57 -10.478 8.589 -7.015 1.00 0.00 O ATOM 775 CB ASN A 57 -9.852 10.919 -5.498 1.00 0.00 C ATOM 776 CG ASN A 57 -10.352 12.334 -5.286 1.00 0.00 C ATOM 777 OD1 ASN A 57 -11.475 12.546 -4.827 1.00 0.00 O ATOM 778 ND2 ASN A 57 -9.519 13.313 -5.622 1.00 0.00 N ATOM 0 H ASN A 57 -9.733 9.591 -3.267 1.00 0.00 H new ATOM 0 HA ASN A 57 -11.866 10.233 -5.194 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.909 10.787 -4.968 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -9.647 10.764 -6.557 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -9.801 14.286 -5.503 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.597 13.092 -5.999 1.00 0.00 H new ATOM 785 N ASN A 58 -10.710 7.447 -5.091 1.00 0.00 N ATOM 786 CA ASN A 58 -10.542 6.141 -5.718 1.00 0.00 C ATOM 787 C ASN A 58 -9.187 6.042 -6.412 1.00 0.00 C ATOM 788 O ASN A 58 -9.032 5.307 -7.387 1.00 0.00 O ATOM 789 CB ASN A 58 -11.664 5.888 -6.726 1.00 0.00 C ATOM 790 CG ASN A 58 -12.981 6.504 -6.292 1.00 0.00 C ATOM 791 OD1 ASN A 58 -13.157 6.863 -5.128 1.00 0.00 O ATOM 792 ND2 ASN A 58 -13.912 6.630 -7.230 1.00 0.00 N ATOM 0 H ASN A 58 -10.863 7.414 -4.083 1.00 0.00 H new ATOM 0 HA ASN A 58 -10.587 5.382 -4.937 1.00 0.00 H new ATOM 0 HB2 ASN A 58 -11.377 6.296 -7.695 1.00 0.00 H new ATOM 0 HB3 ASN A 58 -11.794 4.814 -6.858 1.00 0.00 H new ATOM 0 HD21 ASN A 58 -14.817 7.038 -6.998 1.00 0.00 H new ATOM 0 HD22 ASN A 58 -13.722 6.318 -8.182 1.00 0.00 H new ATOM 799 N GLN A 59 -8.211 6.786 -5.902 1.00 0.00 N ATOM 800 CA GLN A 59 -6.869 6.781 -6.474 1.00 0.00 C ATOM 801 C GLN A 59 -5.818 6.543 -5.395 1.00 0.00 C ATOM 802 O GLN A 59 -6.034 6.858 -4.225 1.00 0.00 O ATOM 803 CB GLN A 59 -6.592 8.104 -7.189 1.00 0.00 C ATOM 804 CG GLN A 59 -5.119 8.344 -7.477 1.00 0.00 C ATOM 805 CD GLN A 59 -4.835 9.763 -7.928 1.00 0.00 C ATOM 806 OE1 GLN A 59 -5.451 10.261 -8.871 1.00 0.00 O ATOM 807 NE2 GLN A 59 -3.899 10.423 -7.256 1.00 0.00 N ATOM 0 H GLN A 59 -8.324 7.399 -5.095 1.00 0.00 H new ATOM 0 HA GLN A 59 -6.812 5.967 -7.196 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.145 8.122 -8.128 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -6.972 8.923 -6.579 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -4.538 8.129 -6.580 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -4.786 7.649 -8.247 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -3.413 9.971 -6.481 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -3.666 11.382 -7.515 1.00 0.00 H new ATOM 816 N TRP A 60 -4.682 5.985 -5.796 1.00 0.00 N ATOM 817 CA TRP A 60 -3.597 5.704 -4.862 1.00 0.00 C ATOM 818 C TRP A 60 -2.741 6.945 -4.634 1.00 0.00 C ATOM 819 O TRP A 60 -2.318 7.602 -5.585 1.00 0.00 O ATOM 820 CB TRP A 60 -2.729 4.560 -5.386 1.00 0.00 C ATOM 821 CG TRP A 60 -3.301 3.203 -5.104 1.00 0.00 C ATOM 822 CD1 TRP A 60 -3.890 2.359 -6.002 1.00 0.00 C ATOM 823 CD2 TRP A 60 -3.339 2.536 -3.838 1.00 0.00 C ATOM 824 NE1 TRP A 60 -4.293 1.207 -5.370 1.00 0.00 N ATOM 825 CE2 TRP A 60 -3.965 1.290 -4.042 1.00 0.00 C ATOM 826 CE3 TRP A 60 -2.903 2.867 -2.552 1.00 0.00 C ATOM 827 CZ2 TRP A 60 -4.166 0.380 -3.008 1.00 0.00 C ATOM 828 CZ3 TRP A 60 -3.104 1.963 -1.527 1.00 0.00 C ATOM 829 CH2 TRP A 60 -3.730 0.731 -1.760 1.00 0.00 C ATOM 0 H TRP A 60 -4.488 5.718 -6.761 1.00 0.00 H new ATOM 0 HA TRP A 60 -4.038 5.409 -3.910 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -2.599 4.675 -6.462 1.00 0.00 H new ATOM 0 HB3 TRP A 60 -1.739 4.630 -4.936 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -4.020 2.566 -7.054 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -4.760 0.418 -5.817 1.00 0.00 H new ATOM 0 HE3 TRP A 60 -2.417 3.813 -2.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -4.649 -0.570 -3.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 -2.773 2.210 -0.529 1.00 0.00 H new ATOM 0 HH2 TRP A 60 -3.871 0.045 -0.938 1.00 0.00 H new ATOM 840 N SER A 61 -2.488 7.260 -3.367 1.00 0.00 N ATOM 841 CA SER A 61 -1.685 8.425 -3.015 1.00 0.00 C ATOM 842 C SER A 61 -0.253 8.269 -3.519 1.00 0.00 C ATOM 843 O SER A 61 0.488 9.245 -3.627 1.00 0.00 O ATOM 844 CB SER A 61 -1.684 8.630 -1.499 1.00 0.00 C ATOM 845 OG SER A 61 -0.928 7.624 -0.848 1.00 0.00 O ATOM 0 H SER A 61 -2.828 6.725 -2.568 1.00 0.00 H new ATOM 0 HA SER A 61 -2.127 9.299 -3.493 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.271 9.610 -1.262 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.708 8.617 -1.127 1.00 0.00 H new ATOM 0 HG SER A 61 -1.473 6.815 -0.753 1.00 0.00 H new ATOM 851 N GLY A 62 0.129 7.033 -3.826 1.00 0.00 N ATOM 852 CA GLY A 62 1.470 6.771 -4.315 1.00 0.00 C ATOM 853 C GLY A 62 1.534 5.544 -5.202 1.00 0.00 C ATOM 854 O GLY A 62 0.805 4.577 -4.988 1.00 0.00 O ATOM 0 H GLY A 62 -0.466 6.209 -3.745 1.00 0.00 H new ATOM 0 HA2 GLY A 62 1.826 7.637 -4.872 1.00 0.00 H new ATOM 0 HA3 GLY A 62 2.143 6.639 -3.468 1.00 0.00 H new ATOM 858 N ASN A 63 2.409 5.584 -6.202 1.00 0.00 N ATOM 859 CA ASN A 63 2.564 4.467 -7.127 1.00 0.00 C ATOM 860 C ASN A 63 3.354 3.332 -6.482 1.00 0.00 C ATOM 861 O ASN A 63 4.394 3.559 -5.862 1.00 0.00 O ATOM 862 CB ASN A 63 3.265 4.930 -8.405 1.00 0.00 C ATOM 863 CG ASN A 63 2.921 6.362 -8.768 1.00 0.00 C ATOM 864 OD1 ASN A 63 3.806 7.199 -8.942 1.00 0.00 O ATOM 865 ND2 ASN A 63 1.630 6.648 -8.883 1.00 0.00 N ATOM 0 H ASN A 63 3.021 6.377 -6.392 1.00 0.00 H new ATOM 0 HA ASN A 63 1.571 4.096 -7.380 1.00 0.00 H new ATOM 0 HB2 ASN A 63 4.344 4.840 -8.277 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.985 4.272 -9.228 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.337 7.595 -9.125 1.00 0.00 H new ATOM 0 HD22 ASN A 63 0.931 5.921 -8.730 1.00 0.00 H new ATOM 872 N LYS A 64 2.855 2.111 -6.633 1.00 0.00 N ATOM 873 CA LYS A 64 3.514 0.939 -6.068 1.00 0.00 C ATOM 874 C LYS A 64 5.031 1.093 -6.112 1.00 0.00 C ATOM 875 O LYS A 64 5.594 1.658 -7.050 1.00 0.00 O ATOM 876 CB LYS A 64 3.097 -0.322 -6.827 1.00 0.00 C ATOM 877 CG LYS A 64 3.064 -0.142 -8.335 1.00 0.00 C ATOM 878 CD LYS A 64 2.998 -1.478 -9.055 1.00 0.00 C ATOM 879 CE LYS A 64 3.584 -1.386 -10.456 1.00 0.00 C ATOM 880 NZ LYS A 64 2.940 -0.308 -11.256 1.00 0.00 N ATOM 0 H LYS A 64 1.995 1.906 -7.142 1.00 0.00 H new ATOM 0 HA LYS A 64 3.206 0.847 -5.027 1.00 0.00 H new ATOM 0 HB2 LYS A 64 3.787 -1.129 -6.581 1.00 0.00 H new ATOM 0 HB3 LYS A 64 2.110 -0.632 -6.485 1.00 0.00 H new ATOM 0 HG2 LYS A 64 2.201 0.464 -8.611 1.00 0.00 H new ATOM 0 HG3 LYS A 64 3.952 0.402 -8.657 1.00 0.00 H new ATOM 0 HD2 LYS A 64 3.541 -2.229 -8.481 1.00 0.00 H new ATOM 0 HD3 LYS A 64 1.961 -1.810 -9.114 1.00 0.00 H new ATOM 0 HE2 LYS A 64 4.656 -1.198 -10.390 1.00 0.00 H new ATOM 0 HE3 LYS A 64 3.458 -2.341 -10.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 3.255 -0.375 -12.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 1.906 -0.415 -11.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 3.209 0.619 -10.869 1.00 0.00 H new ATOM 894 N PRO A 65 5.710 0.579 -5.076 1.00 0.00 N ATOM 895 CA PRO A 65 7.170 0.646 -4.975 1.00 0.00 C ATOM 896 C PRO A 65 7.864 -0.247 -5.999 1.00 0.00 C ATOM 897 O PRO A 65 7.210 -0.891 -6.819 1.00 0.00 O ATOM 898 CB PRO A 65 7.451 0.149 -3.555 1.00 0.00 C ATOM 899 CG PRO A 65 6.285 -0.715 -3.218 1.00 0.00 C ATOM 900 CD PRO A 65 5.103 -0.108 -3.923 1.00 0.00 C ATOM 0 HA PRO A 65 7.546 1.650 -5.172 1.00 0.00 H new ATOM 0 HB2 PRO A 65 8.385 -0.411 -3.509 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.543 0.980 -2.856 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.451 -1.741 -3.547 1.00 0.00 H new ATOM 0 HG3 PRO A 65 6.122 -0.748 -2.141 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.389 -0.869 -4.239 1.00 0.00 H new ATOM 0 HD3 PRO A 65 4.564 0.587 -3.279 1.00 0.00 H new ATOM 908 N SER A 66 9.191 -0.280 -5.945 1.00 0.00 N ATOM 909 CA SER A 66 9.974 -1.092 -6.870 1.00 0.00 C ATOM 910 C SER A 66 11.113 -1.800 -6.142 1.00 0.00 C ATOM 911 O SER A 66 11.380 -1.529 -4.971 1.00 0.00 O ATOM 912 CB SER A 66 10.535 -0.222 -7.996 1.00 0.00 C ATOM 913 OG SER A 66 9.573 0.717 -8.443 1.00 0.00 O ATOM 0 H SER A 66 9.747 0.246 -5.271 1.00 0.00 H new ATOM 0 HA SER A 66 9.315 -1.848 -7.298 1.00 0.00 H new ATOM 0 HB2 SER A 66 11.424 0.302 -7.646 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.845 -0.854 -8.828 1.00 0.00 H new ATOM 0 HG SER A 66 9.957 1.262 -9.162 1.00 0.00 H new ATOM 919 N CYS A 67 11.781 -2.708 -6.845 1.00 0.00 N ATOM 920 CA CYS A 67 12.891 -3.457 -6.268 1.00 0.00 C ATOM 921 C CYS A 67 14.088 -3.469 -7.214 1.00 0.00 C ATOM 922 O CYS A 67 14.011 -3.999 -8.322 1.00 0.00 O ATOM 923 CB CYS A 67 12.459 -4.891 -5.955 1.00 0.00 C ATOM 924 SG CYS A 67 10.858 -5.014 -5.094 1.00 0.00 S ATOM 0 H CYS A 67 11.573 -2.943 -7.815 1.00 0.00 H new ATOM 0 HA CYS A 67 13.187 -2.964 -5.342 1.00 0.00 H new ATOM 0 HB2 CYS A 67 12.402 -5.454 -6.887 1.00 0.00 H new ATOM 0 HB3 CYS A 67 13.226 -5.365 -5.343 1.00 0.00 H new ATOM 929 N SER A 68 15.194 -2.882 -6.768 1.00 0.00 N ATOM 930 CA SER A 68 16.407 -2.823 -7.575 1.00 0.00 C ATOM 931 C SER A 68 17.623 -2.516 -6.707 1.00 0.00 C ATOM 932 O SER A 68 17.494 -2.220 -5.520 1.00 0.00 O ATOM 933 CB SER A 68 16.265 -1.762 -8.668 1.00 0.00 C ATOM 934 OG SER A 68 15.781 -0.542 -8.135 1.00 0.00 O ATOM 0 H SER A 68 15.275 -2.440 -5.852 1.00 0.00 H new ATOM 0 HA SER A 68 16.552 -3.798 -8.041 1.00 0.00 H new ATOM 0 HB2 SER A 68 17.231 -1.596 -9.146 1.00 0.00 H new ATOM 0 HB3 SER A 68 15.585 -2.120 -9.441 1.00 0.00 H new ATOM 0 HG SER A 68 15.701 0.120 -8.853 1.00 0.00 H new ATOM 940 N GLY A 69 18.806 -2.588 -7.310 1.00 0.00 N ATOM 941 CA GLY A 69 20.030 -2.316 -6.578 1.00 0.00 C ATOM 942 C GLY A 69 21.240 -2.979 -7.204 1.00 0.00 C ATOM 943 O GLY A 69 21.152 -4.065 -7.777 1.00 0.00 O ATOM 0 H GLY A 69 18.939 -2.830 -8.292 1.00 0.00 H new ATOM 0 HA2 GLY A 69 20.192 -1.239 -6.534 1.00 0.00 H new ATOM 0 HA3 GLY A 69 19.920 -2.664 -5.551 1.00 0.00 H new ATOM 947 N PRO A 70 22.403 -2.318 -7.099 1.00 0.00 N ATOM 948 CA PRO A 70 23.658 -2.832 -7.655 1.00 0.00 C ATOM 949 C PRO A 70 24.171 -4.052 -6.898 1.00 0.00 C ATOM 950 O PRO A 70 24.513 -3.965 -5.719 1.00 0.00 O ATOM 951 CB PRO A 70 24.625 -1.657 -7.492 1.00 0.00 C ATOM 952 CG PRO A 70 24.075 -0.869 -6.353 1.00 0.00 C ATOM 953 CD PRO A 70 22.581 -1.019 -6.429 1.00 0.00 C ATOM 0 HA PRO A 70 23.540 -3.166 -8.686 1.00 0.00 H new ATOM 0 HB2 PRO A 70 25.637 -2.003 -7.282 1.00 0.00 H new ATOM 0 HB3 PRO A 70 24.676 -1.057 -8.401 1.00 0.00 H new ATOM 0 HG2 PRO A 70 24.457 -1.240 -5.402 1.00 0.00 H new ATOM 0 HG3 PRO A 70 24.366 0.179 -6.427 1.00 0.00 H new ATOM 0 HD2 PRO A 70 22.125 -1.012 -5.439 1.00 0.00 H new ATOM 0 HD3 PRO A 70 22.124 -0.208 -6.996 1.00 0.00 H new ATOM 961 N SER A 71 24.222 -5.190 -7.584 1.00 0.00 N ATOM 962 CA SER A 71 24.690 -6.429 -6.974 1.00 0.00 C ATOM 963 C SER A 71 26.034 -6.849 -7.561 1.00 0.00 C ATOM 964 O SER A 71 26.217 -7.998 -7.963 1.00 0.00 O ATOM 965 CB SER A 71 23.661 -7.543 -7.179 1.00 0.00 C ATOM 966 OG SER A 71 23.593 -7.931 -8.541 1.00 0.00 O ATOM 0 H SER A 71 23.945 -5.279 -8.562 1.00 0.00 H new ATOM 0 HA SER A 71 24.818 -6.254 -5.906 1.00 0.00 H new ATOM 0 HB2 SER A 71 23.926 -8.404 -6.565 1.00 0.00 H new ATOM 0 HB3 SER A 71 22.681 -7.203 -6.845 1.00 0.00 H new ATOM 0 HG SER A 71 24.422 -8.390 -8.792 1.00 0.00 H new ATOM 972 N SER A 72 26.972 -5.909 -7.606 1.00 0.00 N ATOM 973 CA SER A 72 28.300 -6.178 -8.146 1.00 0.00 C ATOM 974 C SER A 72 29.359 -6.097 -7.051 1.00 0.00 C ATOM 975 O SER A 72 29.611 -5.030 -6.494 1.00 0.00 O ATOM 976 CB SER A 72 28.629 -5.188 -9.265 1.00 0.00 C ATOM 977 OG SER A 72 29.886 -5.479 -9.851 1.00 0.00 O ATOM 0 H SER A 72 26.837 -4.954 -7.275 1.00 0.00 H new ATOM 0 HA SER A 72 28.301 -7.189 -8.554 1.00 0.00 H new ATOM 0 HB2 SER A 72 27.851 -5.225 -10.028 1.00 0.00 H new ATOM 0 HB3 SER A 72 28.636 -4.173 -8.867 1.00 0.00 H new ATOM 0 HG SER A 72 30.072 -4.833 -10.564 1.00 0.00 H new ATOM 983 N GLY A 73 29.977 -7.235 -6.749 1.00 0.00 N ATOM 984 CA GLY A 73 31.002 -7.272 -5.722 1.00 0.00 C ATOM 985 C GLY A 73 32.381 -6.959 -6.268 1.00 0.00 C ATOM 986 O GLY A 73 32.782 -7.491 -7.302 1.00 0.00 O ATOM 0 H GLY A 73 29.786 -8.131 -7.197 1.00 0.00 H new ATOM 0 HA2 GLY A 73 30.753 -6.556 -4.939 1.00 0.00 H new ATOM 0 HA3 GLY A 73 31.013 -8.259 -5.259 1.00 0.00 H new TER 990 GLY A 73