USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 341 hydrogens (2 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 Single : A 1 HIS : no HD1:sc= 0.236 K(o=0.24,f=-1.5!) USER MOD Single : A 1 HIS N :NH3+ -174:sc= 1.3 (180deg=1.27) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 74:sc= 1.15 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -26:sc= 0.498 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.061 K(o=-0.061,f=-2.8!) USER MOD Single : A 17 MET CE :methyl 174:sc= 0 (180deg=-0.0199) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0.827 K(o=0.83,f=-4.7!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.0331 X(o=-0.033,f=-0.033) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 21.083 -6.440 -15.272 1.00 0.00 N ATOM 2 CA HIS A 1 20.924 -7.017 -13.915 1.00 0.00 C ATOM 3 C HIS A 1 21.141 -5.941 -12.855 1.00 0.00 C ATOM 4 O HIS A 1 22.139 -5.218 -12.905 1.00 0.00 O ATOM 5 CB HIS A 1 21.872 -8.208 -13.685 1.00 0.00 C ATOM 6 CG HIS A 1 21.635 -9.384 -14.606 1.00 0.00 C ATOM 7 ND1 HIS A 1 20.711 -9.433 -15.658 1.00 0.00 N ATOM 8 CD2 HIS A 1 22.300 -10.574 -14.554 1.00 0.00 C ATOM 9 CE1 HIS A 1 20.841 -10.654 -16.211 1.00 0.00 C ATOM 10 NE2 HIS A 1 21.789 -11.357 -15.567 1.00 0.00 N ATOM 0 H1 HIS A 1 20.834 -7.155 -15.985 1.00 0.00 H new ATOM 0 H2 HIS A 1 20.457 -5.616 -15.375 1.00 0.00 H new ATOM 0 H3 HIS A 1 22.070 -6.143 -15.410 1.00 0.00 H new ATOM 0 HA HIS A 1 19.905 -7.395 -13.831 1.00 0.00 H new ATOM 0 HB2 HIS A 1 22.900 -7.867 -13.808 1.00 0.00 H new ATOM 0 HB3 HIS A 1 21.769 -8.544 -12.653 1.00 0.00 H new ATOM 0 HD2 HIS A 1 23.076 -10.849 -13.855 1.00 0.00 H new ATOM 0 HE1 HIS A 1 20.267 -11.016 -17.051 1.00 0.00 H new ATOM 0 HE2 HIS A 1 22.081 -12.309 -15.790 1.00 0.00 H new ATOM 20 N SER A 2 20.210 -5.820 -11.898 1.00 0.00 N ATOM 21 CA SER A 2 20.202 -4.813 -10.809 1.00 0.00 C ATOM 22 C SER A 2 20.268 -3.339 -11.266 1.00 0.00 C ATOM 23 O SER A 2 20.605 -2.446 -10.488 1.00 0.00 O ATOM 24 CB SER A 2 21.282 -5.135 -9.760 1.00 0.00 C ATOM 25 OG SER A 2 21.140 -6.467 -9.282 1.00 0.00 O ATOM 0 H SER A 2 19.405 -6.444 -11.853 1.00 0.00 H new ATOM 0 HA SER A 2 19.217 -4.900 -10.351 1.00 0.00 H new ATOM 0 HB2 SER A 2 22.271 -5.005 -10.198 1.00 0.00 H new ATOM 0 HB3 SER A 2 21.207 -4.435 -8.928 1.00 0.00 H new ATOM 0 HG SER A 2 21.837 -6.652 -8.618 1.00 0.00 H new ATOM 31 N ASP A 3 19.947 -3.073 -12.536 1.00 0.00 N ATOM 32 CA ASP A 3 20.089 -1.776 -13.213 1.00 0.00 C ATOM 33 C ASP A 3 18.807 -0.926 -13.220 1.00 0.00 C ATOM 34 O ASP A 3 18.865 0.307 -13.247 1.00 0.00 O ATOM 35 CB ASP A 3 20.523 -2.055 -14.658 1.00 0.00 C ATOM 36 CG ASP A 3 19.507 -2.888 -15.456 1.00 0.00 C ATOM 37 OD1 ASP A 3 19.430 -4.118 -15.210 1.00 0.00 O ATOM 38 OD2 ASP A 3 18.791 -2.323 -16.316 1.00 0.00 O ATOM 0 H ASP A 3 19.562 -3.790 -13.151 1.00 0.00 H new ATOM 0 HA ASP A 3 20.826 -1.194 -12.660 1.00 0.00 H new ATOM 0 HB2 ASP A 3 20.684 -1.106 -15.170 1.00 0.00 H new ATOM 0 HB3 ASP A 3 21.480 -2.577 -14.647 1.00 0.00 H new ATOM 43 N GLY A 4 17.654 -1.594 -13.186 1.00 0.00 N ATOM 44 CA GLY A 4 16.328 -0.957 -13.253 1.00 0.00 C ATOM 45 C GLY A 4 15.143 -1.861 -12.935 1.00 0.00 C ATOM 46 O GLY A 4 14.241 -1.467 -12.195 1.00 0.00 O ATOM 0 H GLY A 4 17.609 -2.610 -13.110 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.315 -0.115 -12.561 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.192 -0.549 -14.255 1.00 0.00 H new ATOM 50 N ILE A 5 15.173 -3.106 -13.413 1.00 0.00 N ATOM 51 CA ILE A 5 14.221 -4.172 -13.084 1.00 0.00 C ATOM 52 C ILE A 5 14.054 -4.383 -11.571 1.00 0.00 C ATOM 53 O ILE A 5 12.965 -4.682 -11.076 1.00 0.00 O ATOM 54 CB ILE A 5 14.703 -5.441 -13.805 1.00 0.00 C ATOM 55 CG1 ILE A 5 14.405 -5.359 -15.316 1.00 0.00 C ATOM 56 CG2 ILE A 5 14.177 -6.731 -13.171 1.00 0.00 C ATOM 57 CD1 ILE A 5 12.935 -5.532 -15.716 1.00 0.00 C ATOM 0 H ILE A 5 15.892 -3.414 -14.068 1.00 0.00 H new ATOM 0 HA ILE A 5 13.223 -3.896 -13.424 1.00 0.00 H new ATOM 0 HB ILE A 5 15.785 -5.487 -13.682 1.00 0.00 H new ATOM 0 HG12 ILE A 5 14.751 -4.393 -15.684 1.00 0.00 H new ATOM 0 HG13 ILE A 5 14.993 -6.123 -15.825 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.554 -7.590 -13.727 1.00 0.00 H new ATOM 0 HG22 ILE A 5 14.515 -6.792 -12.136 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.087 -6.731 -13.197 1.00 0.00 H new ATOM 0 HD11 ILE A 5 12.841 -5.456 -16.799 1.00 0.00 H new ATOM 0 HD12 ILE A 5 12.581 -6.510 -15.389 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.336 -4.753 -15.245 1.00 0.00 H new ATOM 69 N PHE A 6 15.139 -4.175 -10.829 1.00 0.00 N ATOM 70 CA PHE A 6 15.179 -4.240 -9.363 1.00 0.00 C ATOM 71 C PHE A 6 14.315 -3.149 -8.709 1.00 0.00 C ATOM 72 O PHE A 6 13.705 -3.362 -7.660 1.00 0.00 O ATOM 73 CB PHE A 6 16.644 -4.105 -8.935 1.00 0.00 C ATOM 74 CG PHE A 6 16.875 -4.139 -7.437 1.00 0.00 C ATOM 75 CD1 PHE A 6 16.850 -5.365 -6.747 1.00 0.00 C ATOM 76 CD2 PHE A 6 17.110 -2.943 -6.730 1.00 0.00 C ATOM 77 CE1 PHE A 6 17.059 -5.396 -5.356 1.00 0.00 C ATOM 78 CE2 PHE A 6 17.318 -2.974 -5.340 1.00 0.00 C ATOM 79 CZ PHE A 6 17.292 -4.201 -4.652 1.00 0.00 C ATOM 0 H PHE A 6 16.045 -3.949 -11.240 1.00 0.00 H new ATOM 0 HA PHE A 6 14.764 -5.192 -9.031 1.00 0.00 H new ATOM 0 HB2 PHE A 6 17.218 -4.909 -9.395 1.00 0.00 H new ATOM 0 HB3 PHE A 6 17.038 -3.168 -9.328 1.00 0.00 H new ATOM 0 HD1 PHE A 6 16.670 -6.284 -7.286 1.00 0.00 H new ATOM 0 HD2 PHE A 6 17.130 -2.001 -7.257 1.00 0.00 H new ATOM 0 HE1 PHE A 6 17.040 -6.338 -4.828 1.00 0.00 H new ATOM 0 HE2 PHE A 6 17.498 -2.056 -4.800 1.00 0.00 H new ATOM 0 HZ PHE A 6 17.451 -4.225 -3.584 1.00 0.00 H new ATOM 89 N THR A 7 14.223 -1.992 -9.368 1.00 0.00 N ATOM 90 CA THR A 7 13.426 -0.832 -8.914 1.00 0.00 C ATOM 91 C THR A 7 11.950 -0.969 -9.257 1.00 0.00 C ATOM 92 O THR A 7 11.088 -0.521 -8.505 1.00 0.00 O ATOM 93 CB THR A 7 14.000 0.493 -9.451 1.00 0.00 C ATOM 94 OG1 THR A 7 15.367 0.602 -9.103 1.00 0.00 O ATOM 95 CG2 THR A 7 13.321 1.735 -8.869 1.00 0.00 C ATOM 0 H THR A 7 14.707 -1.824 -10.250 1.00 0.00 H new ATOM 0 HA THR A 7 13.498 -0.814 -7.827 1.00 0.00 H new ATOM 0 HB THR A 7 13.834 0.462 -10.528 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.726 1.446 -9.449 1.00 0.00 H new ATOM 0 HG21 THR A 7 13.776 2.630 -9.292 1.00 0.00 H new ATOM 0 HG22 THR A 7 12.259 1.718 -9.114 1.00 0.00 H new ATOM 0 HG23 THR A 7 13.443 1.743 -7.786 1.00 0.00 H new ATOM 103 N ASP A 8 11.635 -1.677 -10.331 1.00 0.00 N ATOM 104 CA ASP A 8 10.257 -2.056 -10.662 1.00 0.00 C ATOM 105 C ASP A 8 9.724 -3.194 -9.791 1.00 0.00 C ATOM 106 O ASP A 8 8.569 -3.181 -9.361 1.00 0.00 O ATOM 107 CB ASP A 8 10.187 -2.423 -12.142 1.00 0.00 C ATOM 108 CG ASP A 8 8.743 -2.677 -12.605 1.00 0.00 C ATOM 109 OD1 ASP A 8 7.960 -1.702 -12.697 1.00 0.00 O ATOM 110 OD2 ASP A 8 8.399 -3.847 -12.900 1.00 0.00 O ATOM 0 H ASP A 8 12.326 -2.009 -11.004 1.00 0.00 H new ATOM 0 HA ASP A 8 9.615 -1.200 -10.457 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.622 -1.619 -12.736 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.788 -3.314 -12.323 1.00 0.00 H new ATOM 115 N SER A 9 10.606 -4.129 -9.446 1.00 0.00 N ATOM 116 CA SER A 9 10.332 -5.180 -8.463 1.00 0.00 C ATOM 117 C SER A 9 10.117 -4.615 -7.052 1.00 0.00 C ATOM 118 O SER A 9 9.391 -5.208 -6.252 1.00 0.00 O ATOM 119 CB SER A 9 11.468 -6.213 -8.444 1.00 0.00 C ATOM 120 OG SER A 9 11.697 -6.755 -9.736 1.00 0.00 O ATOM 0 H SER A 9 11.543 -4.181 -9.845 1.00 0.00 H new ATOM 0 HA SER A 9 9.406 -5.666 -8.770 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.381 -5.745 -8.077 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.220 -7.016 -7.750 1.00 0.00 H new ATOM 0 HG SER A 9 12.147 -6.088 -10.296 1.00 0.00 H new ATOM 126 N TYR A 10 10.698 -3.446 -6.759 1.00 0.00 N ATOM 127 CA TYR A 10 10.412 -2.674 -5.545 1.00 0.00 C ATOM 128 C TYR A 10 9.105 -1.879 -5.681 1.00 0.00 C ATOM 129 O TYR A 10 8.296 -1.852 -4.753 1.00 0.00 O ATOM 130 CB TYR A 10 11.582 -1.727 -5.257 1.00 0.00 C ATOM 131 CG TYR A 10 11.456 -0.996 -3.935 1.00 0.00 C ATOM 132 CD1 TYR A 10 11.635 -1.698 -2.726 1.00 0.00 C ATOM 133 CD2 TYR A 10 11.133 0.376 -3.911 1.00 0.00 C ATOM 134 CE1 TYR A 10 11.489 -1.031 -1.494 1.00 0.00 C ATOM 135 CE2 TYR A 10 10.991 1.047 -2.680 1.00 0.00 C ATOM 136 CZ TYR A 10 11.166 0.343 -1.468 1.00 0.00 C ATOM 137 OH TYR A 10 11.029 0.981 -0.275 1.00 0.00 O ATOM 0 H TYR A 10 11.389 -3.004 -7.366 1.00 0.00 H new ATOM 0 HA TYR A 10 10.289 -3.369 -4.714 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.511 -2.298 -5.261 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.654 -0.996 -6.062 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.884 -2.749 -2.744 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.994 0.914 -4.837 1.00 0.00 H new ATOM 0 HE1 TYR A 10 11.624 -1.571 -0.569 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.748 2.099 -2.663 1.00 0.00 H new ATOM 0 HH TYR A 10 10.807 1.923 -0.431 1.00 0.00 H new ATOM 147 N SER A 11 8.859 -1.286 -6.856 1.00 0.00 N ATOM 148 CA SER A 11 7.623 -0.544 -7.168 1.00 0.00 C ATOM 149 C SER A 11 6.356 -1.391 -6.973 1.00 0.00 C ATOM 150 O SER A 11 5.347 -0.900 -6.459 1.00 0.00 O ATOM 151 CB SER A 11 7.691 0.036 -8.586 1.00 0.00 C ATOM 152 OG SER A 11 6.800 1.131 -8.720 1.00 0.00 O ATOM 0 H SER A 11 9.521 -1.306 -7.631 1.00 0.00 H new ATOM 0 HA SER A 11 7.553 0.278 -6.455 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.709 0.359 -8.804 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.439 -0.736 -9.313 1.00 0.00 H new ATOM 0 HG SER A 11 6.067 1.037 -8.077 1.00 0.00 H new ATOM 158 N ARG A 12 6.436 -2.696 -7.276 1.00 0.00 N ATOM 159 CA ARG A 12 5.440 -3.727 -6.973 1.00 0.00 C ATOM 160 C ARG A 12 4.987 -3.791 -5.508 1.00 0.00 C ATOM 161 O ARG A 12 3.846 -4.175 -5.251 1.00 0.00 O ATOM 162 CB ARG A 12 6.040 -5.072 -7.429 1.00 0.00 C ATOM 163 CG ARG A 12 5.303 -5.664 -8.622 1.00 0.00 C ATOM 164 CD ARG A 12 5.529 -4.876 -9.913 1.00 0.00 C ATOM 165 NE ARG A 12 4.669 -5.382 -11.004 1.00 0.00 N ATOM 166 CZ ARG A 12 4.833 -6.488 -11.711 1.00 0.00 C ATOM 167 NH1 ARG A 12 5.867 -7.268 -11.567 1.00 0.00 N ATOM 168 NH2 ARG A 12 3.935 -6.845 -12.585 1.00 0.00 N ATOM 0 H ARG A 12 7.244 -3.078 -7.767 1.00 0.00 H new ATOM 0 HA ARG A 12 4.524 -3.478 -7.508 1.00 0.00 H new ATOM 0 HB2 ARG A 12 7.089 -4.929 -7.688 1.00 0.00 H new ATOM 0 HB3 ARG A 12 6.010 -5.779 -6.600 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.629 -6.694 -8.769 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.236 -5.696 -8.404 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.319 -3.821 -9.740 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.576 -4.948 -10.208 1.00 0.00 H new ATOM 0 HE ARG A 12 3.856 -4.813 -11.239 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.591 -7.035 -10.887 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.952 -8.112 -12.134 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.103 -6.271 -12.725 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.064 -7.698 -13.129 1.00 0.00 H new ATOM 182 N TYR A 13 5.842 -3.412 -4.555 1.00 0.00 N ATOM 183 CA TYR A 13 5.500 -3.355 -3.130 1.00 0.00 C ATOM 184 C TYR A 13 4.873 -2.015 -2.706 1.00 0.00 C ATOM 185 O TYR A 13 3.923 -2.011 -1.922 1.00 0.00 O ATOM 186 CB TYR A 13 6.742 -3.683 -2.288 1.00 0.00 C ATOM 187 CG TYR A 13 6.441 -3.896 -0.814 1.00 0.00 C ATOM 188 CD1 TYR A 13 5.642 -4.987 -0.413 1.00 0.00 C ATOM 189 CD2 TYR A 13 6.951 -3.008 0.153 1.00 0.00 C ATOM 190 CE1 TYR A 13 5.341 -5.183 0.949 1.00 0.00 C ATOM 191 CE2 TYR A 13 6.660 -3.207 1.517 1.00 0.00 C ATOM 192 CZ TYR A 13 5.849 -4.289 1.918 1.00 0.00 C ATOM 193 OH TYR A 13 5.563 -4.469 3.237 1.00 0.00 O ATOM 0 H TYR A 13 6.803 -3.133 -4.753 1.00 0.00 H new ATOM 0 HA TYR A 13 4.730 -4.105 -2.950 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.214 -4.581 -2.687 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.463 -2.872 -2.389 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.260 -5.675 -1.153 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.566 -2.174 -0.151 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.723 -6.015 1.252 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.059 -2.529 2.257 1.00 0.00 H new ATOM 0 HH TYR A 13 5.994 -3.764 3.764 1.00 0.00 H new ATOM 203 N ARG A 14 5.323 -0.873 -3.251 1.00 0.00 N ATOM 204 CA ARG A 14 4.789 0.468 -2.931 1.00 0.00 C ATOM 205 C ARG A 14 3.269 0.597 -3.091 1.00 0.00 C ATOM 206 O ARG A 14 2.615 1.248 -2.274 1.00 0.00 O ATOM 207 CB ARG A 14 5.494 1.512 -3.800 1.00 0.00 C ATOM 208 CG ARG A 14 7.016 1.366 -3.690 1.00 0.00 C ATOM 209 CD ARG A 14 7.741 2.559 -4.286 1.00 0.00 C ATOM 210 NE ARG A 14 7.375 2.801 -5.700 1.00 0.00 N ATOM 211 CZ ARG A 14 6.737 3.837 -6.212 1.00 0.00 C ATOM 212 NH1 ARG A 14 6.425 4.895 -5.519 1.00 0.00 N ATOM 213 NH2 ARG A 14 6.388 3.813 -7.464 1.00 0.00 N ATOM 0 H ARG A 14 6.078 -0.851 -3.936 1.00 0.00 H new ATOM 0 HA ARG A 14 4.990 0.636 -1.873 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.186 1.396 -4.839 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.196 2.513 -3.489 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.296 1.257 -2.642 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.332 0.456 -4.201 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.513 3.448 -3.698 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.817 2.398 -4.216 1.00 0.00 H new ATOM 0 HE ARG A 14 7.651 2.076 -6.362 1.00 0.00 H new ATOM 0 HH11 ARG A 14 6.675 4.950 -4.532 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.931 5.669 -5.964 1.00 0.00 H new ATOM 0 HH21 ARG A 14 6.608 3.000 -8.039 1.00 0.00 H new ATOM 0 HH22 ARG A 14 5.895 4.607 -7.871 1.00 0.00 H new ATOM 227 N LYS A 15 2.695 -0.058 -4.107 1.00 0.00 N ATOM 228 CA LYS A 15 1.239 -0.083 -4.350 1.00 0.00 C ATOM 229 C LYS A 15 0.470 -0.922 -3.324 1.00 0.00 C ATOM 230 O LYS A 15 -0.649 -0.566 -2.962 1.00 0.00 O ATOM 231 CB LYS A 15 0.934 -0.511 -5.798 1.00 0.00 C ATOM 232 CG LYS A 15 1.426 -1.923 -6.169 1.00 0.00 C ATOM 233 CD LYS A 15 1.120 -2.301 -7.626 1.00 0.00 C ATOM 234 CE LYS A 15 -0.388 -2.416 -7.889 1.00 0.00 C ATOM 235 NZ LYS A 15 -0.670 -2.828 -9.289 1.00 0.00 N ATOM 0 H LYS A 15 3.229 -0.592 -4.793 1.00 0.00 H new ATOM 0 HA LYS A 15 0.878 0.937 -4.217 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.143 -0.463 -5.957 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.390 0.208 -6.479 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.501 -1.983 -6.002 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.959 -2.651 -5.505 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.547 -1.551 -8.292 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.602 -3.249 -7.863 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.824 -3.141 -7.201 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.867 -1.458 -7.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.698 -2.896 -9.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.276 -2.123 -9.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.234 -3.754 -9.473 1.00 0.00 H new ATOM 249 N GLN A 16 1.080 -1.985 -2.799 1.00 0.00 N ATOM 250 CA GLN A 16 0.523 -2.781 -1.700 1.00 0.00 C ATOM 251 C GLN A 16 0.536 -1.992 -0.383 1.00 0.00 C ATOM 252 O GLN A 16 -0.444 -2.025 0.358 1.00 0.00 O ATOM 253 CB GLN A 16 1.313 -4.094 -1.548 1.00 0.00 C ATOM 254 CG GLN A 16 1.295 -5.002 -2.788 1.00 0.00 C ATOM 255 CD GLN A 16 -0.013 -5.766 -2.983 1.00 0.00 C ATOM 256 OE1 GLN A 16 -1.112 -5.311 -2.687 1.00 0.00 O ATOM 257 NE2 GLN A 16 0.048 -6.977 -3.489 1.00 0.00 N ATOM 0 H GLN A 16 1.985 -2.323 -3.127 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.514 -3.016 -1.939 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.348 -3.853 -1.306 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.909 -4.650 -0.702 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.483 -4.394 -3.673 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.114 -5.718 -2.713 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.950 -7.378 -3.744 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -0.807 -7.516 -3.627 1.00 0.00 H new ATOM 266 N MET A 17 1.593 -1.213 -0.116 1.00 0.00 N ATOM 267 CA MET A 17 1.656 -0.315 1.042 1.00 0.00 C ATOM 268 C MET A 17 0.558 0.752 1.009 1.00 0.00 C ATOM 269 O MET A 17 -0.105 0.998 2.015 1.00 0.00 O ATOM 270 CB MET A 17 3.024 0.374 1.104 1.00 0.00 C ATOM 271 CG MET A 17 4.186 -0.600 1.302 1.00 0.00 C ATOM 272 SD MET A 17 5.788 0.209 1.586 1.00 0.00 S ATOM 273 CE MET A 17 5.595 0.724 3.317 1.00 0.00 C ATOM 0 H MET A 17 2.430 -1.189 -0.699 1.00 0.00 H new ATOM 0 HA MET A 17 1.504 -0.930 1.929 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.182 0.934 0.183 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.022 1.096 1.920 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.963 -1.248 2.149 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.264 -1.240 0.423 1.00 0.00 H new ATOM 0 HE1 MET A 17 6.534 1.143 3.679 1.00 0.00 H new ATOM 0 HE2 MET A 17 4.811 1.478 3.387 1.00 0.00 H new ATOM 0 HE3 MET A 17 5.324 -0.139 3.925 1.00 0.00 H new ATOM 283 N ALA A 18 0.330 1.345 -0.164 1.00 0.00 N ATOM 284 CA ALA A 18 -0.727 2.334 -0.400 1.00 0.00 C ATOM 285 C ALA A 18 -2.135 1.783 -0.099 1.00 0.00 C ATOM 286 O ALA A 18 -2.992 2.499 0.426 1.00 0.00 O ATOM 287 CB ALA A 18 -0.618 2.840 -1.843 1.00 0.00 C ATOM 0 H ALA A 18 0.887 1.148 -0.996 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.583 3.164 0.292 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.399 3.576 -2.030 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.358 3.300 -1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.735 2.003 -2.532 1.00 0.00 H new ATOM 293 N VAL A 19 -2.357 0.494 -0.373 1.00 0.00 N ATOM 294 CA VAL A 19 -3.573 -0.236 0.016 1.00 0.00 C ATOM 295 C VAL A 19 -3.657 -0.406 1.536 1.00 0.00 C ATOM 296 O VAL A 19 -4.693 -0.074 2.111 1.00 0.00 O ATOM 297 CB VAL A 19 -3.654 -1.582 -0.732 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.743 -2.514 -0.198 1.00 0.00 C ATOM 299 CG2 VAL A 19 -3.929 -1.326 -2.218 1.00 0.00 C ATOM 0 H VAL A 19 -1.687 -0.084 -0.880 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.442 0.353 -0.277 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.694 -2.075 -0.577 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -4.742 -3.441 -0.771 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.549 -2.736 0.851 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.715 -2.030 -0.293 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -3.986 -2.278 -2.747 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.874 -0.793 -2.327 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.123 -0.725 -2.639 1.00 0.00 H new ATOM 309 N LYS A 20 -2.581 -0.834 2.223 1.00 0.00 N ATOM 310 CA LYS A 20 -2.590 -1.021 3.699 1.00 0.00 C ATOM 311 C LYS A 20 -2.957 0.273 4.414 1.00 0.00 C ATOM 312 O LYS A 20 -3.729 0.284 5.370 1.00 0.00 O ATOM 313 CB LYS A 20 -1.239 -1.502 4.262 1.00 0.00 C ATOM 314 CG LYS A 20 -0.568 -2.701 3.593 1.00 0.00 C ATOM 315 CD LYS A 20 -1.502 -3.753 3.019 1.00 0.00 C ATOM 316 CE LYS A 20 -2.135 -4.516 4.175 1.00 0.00 C ATOM 317 NZ LYS A 20 -3.024 -5.609 3.705 1.00 0.00 N ATOM 0 H LYS A 20 -1.688 -1.059 1.784 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.338 -1.793 3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.543 -0.664 4.221 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.384 -1.745 5.315 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.070 -2.333 2.790 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.083 -3.182 4.323 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.272 -3.283 2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.952 -4.435 2.370 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.350 -4.934 4.805 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.707 -3.825 4.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.433 -6.101 4.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.789 -5.209 3.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.474 -6.283 3.136 1.00 0.00 H new ATOM 331 N LYS A 21 -2.408 1.363 3.885 1.00 0.00 N ATOM 332 CA LYS A 21 -2.649 2.745 4.336 1.00 0.00 C ATOM 333 C LYS A 21 -4.102 3.198 4.146 1.00 0.00 C ATOM 334 O LYS A 21 -4.612 3.931 4.992 1.00 0.00 O ATOM 335 CB LYS A 21 -1.672 3.685 3.619 1.00 0.00 C ATOM 336 CG LYS A 21 -0.239 3.493 4.142 1.00 0.00 C ATOM 337 CD LYS A 21 0.768 4.128 3.181 1.00 0.00 C ATOM 338 CE LYS A 21 2.191 3.989 3.731 1.00 0.00 C ATOM 339 NZ LYS A 21 3.184 4.656 2.850 1.00 0.00 N ATOM 0 H LYS A 21 -1.758 1.314 3.101 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.473 2.780 5.411 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.700 3.495 2.546 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.982 4.719 3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.142 3.943 5.130 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.025 2.430 4.253 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.700 3.649 2.204 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.528 5.181 3.037 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.240 4.423 4.730 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.442 2.933 3.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.136 4.542 3.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.154 4.225 1.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.958 5.668 2.776 1.00 0.00 H new ATOM 353 N TYR A 22 -4.796 2.736 3.103 1.00 0.00 N ATOM 354 CA TYR A 22 -6.233 2.978 2.925 1.00 0.00 C ATOM 355 C TYR A 22 -7.095 2.134 3.877 1.00 0.00 C ATOM 356 O TYR A 22 -8.017 2.679 4.479 1.00 0.00 O ATOM 357 CB TYR A 22 -6.628 2.766 1.463 1.00 0.00 C ATOM 358 CG TYR A 22 -8.114 2.923 1.195 1.00 0.00 C ATOM 359 CD1 TYR A 22 -8.670 4.209 1.045 1.00 0.00 C ATOM 360 CD2 TYR A 22 -8.945 1.786 1.128 1.00 0.00 C ATOM 361 CE1 TYR A 22 -10.053 4.360 0.825 1.00 0.00 C ATOM 362 CE2 TYR A 22 -10.330 1.933 0.910 1.00 0.00 C ATOM 363 CZ TYR A 22 -10.886 3.223 0.760 1.00 0.00 C ATOM 364 OH TYR A 22 -12.222 3.376 0.548 1.00 0.00 O ATOM 0 H TYR A 22 -4.378 2.182 2.355 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.428 4.018 3.188 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.081 3.476 0.843 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.317 1.768 1.155 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -8.034 5.081 1.099 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -8.520 0.800 1.244 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.476 5.347 0.706 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.965 1.061 0.858 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.653 2.496 0.529 1.00 0.00 H new ATOM 374 N LEU A 23 -6.785 0.847 4.099 1.00 0.00 N ATOM 375 CA LEU A 23 -7.435 0.065 5.160 1.00 0.00 C ATOM 376 C LEU A 23 -7.264 0.722 6.538 1.00 0.00 C ATOM 377 O LEU A 23 -8.234 0.886 7.279 1.00 0.00 O ATOM 378 CB LEU A 23 -6.936 -1.398 5.167 1.00 0.00 C ATOM 379 CG LEU A 23 -7.518 -2.347 4.097 1.00 0.00 C ATOM 380 CD1 LEU A 23 -9.013 -2.146 3.856 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.830 -2.203 2.746 1.00 0.00 C ATOM 0 H LEU A 23 -6.091 0.329 3.560 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.503 0.049 4.941 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.852 -1.386 5.054 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.149 -1.823 6.148 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.341 -3.339 4.512 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.356 -2.845 3.093 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.558 -2.325 4.783 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.193 -1.125 3.520 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.280 -2.894 2.033 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.948 -1.181 2.385 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.769 -2.431 2.852 1.00 0.00 H new ATOM 393 N ALA A 24 -6.057 1.187 6.848 1.00 0.00 N ATOM 394 CA ALA A 24 -5.767 1.953 8.061 1.00 0.00 C ATOM 395 C ALA A 24 -6.537 3.284 8.141 1.00 0.00 C ATOM 396 O ALA A 24 -6.939 3.695 9.231 1.00 0.00 O ATOM 397 CB ALA A 24 -4.254 2.177 8.155 1.00 0.00 C ATOM 0 H ALA A 24 -5.239 1.041 6.256 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.112 1.371 8.916 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.026 2.747 9.056 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.745 1.214 8.197 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.913 2.730 7.280 1.00 0.00 H new ATOM 403 N ALA A 25 -6.795 3.938 7.007 1.00 0.00 N ATOM 404 CA ALA A 25 -7.604 5.153 6.945 1.00 0.00 C ATOM 405 C ALA A 25 -9.069 4.935 7.368 1.00 0.00 C ATOM 406 O ALA A 25 -9.641 5.808 8.027 1.00 0.00 O ATOM 407 CB ALA A 25 -7.504 5.758 5.535 1.00 0.00 C ATOM 0 H ALA A 25 -6.444 3.635 6.098 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.201 5.857 7.673 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.106 6.665 5.485 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.464 6.000 5.316 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.870 5.038 4.803 1.00 0.00 H new ATOM 413 N VAL A 26 -9.671 3.778 7.059 1.00 0.00 N ATOM 414 CA VAL A 26 -11.062 3.470 7.477 1.00 0.00 C ATOM 415 C VAL A 26 -11.130 3.170 8.970 1.00 0.00 C ATOM 416 O VAL A 26 -12.022 3.652 9.668 1.00 0.00 O ATOM 417 CB VAL A 26 -11.764 2.357 6.657 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.151 2.187 5.268 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.807 0.947 7.271 1.00 0.00 C ATOM 0 H VAL A 26 -9.224 3.035 6.522 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.626 4.377 7.260 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.784 2.740 6.634 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.677 1.396 4.733 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.240 3.122 4.714 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.098 1.922 5.365 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.326 0.270 6.592 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.790 0.589 7.433 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.335 0.981 8.224 1.00 0.00 H new ATOM 429 N LEU A 27 -10.141 2.432 9.480 1.00 0.00 N ATOM 430 CA LEU A 27 -9.964 2.177 10.907 1.00 0.00 C ATOM 431 C LEU A 27 -9.724 3.475 11.690 1.00 0.00 C ATOM 432 O LEU A 27 -10.212 3.635 12.806 1.00 0.00 O ATOM 433 CB LEU A 27 -8.793 1.201 11.057 1.00 0.00 C ATOM 434 CG LEU A 27 -9.033 -0.167 10.392 1.00 0.00 C ATOM 435 CD1 LEU A 27 -7.750 -0.980 10.463 1.00 0.00 C ATOM 436 CD2 LEU A 27 -10.181 -0.927 11.045 1.00 0.00 C ATOM 0 H LEU A 27 -9.429 1.988 8.900 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.872 1.742 11.326 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.899 1.652 10.626 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.593 1.049 12.118 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.315 -0.001 9.352 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -7.908 -1.951 9.995 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.954 -0.450 9.939 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.466 -1.122 11.506 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.314 -1.886 10.544 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.953 -1.096 12.097 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -11.098 -0.343 10.962 1.00 0.00 H new ATOM 448 N GLY A 28 -9.046 4.437 11.065 1.00 0.00 N ATOM 449 CA GLY A 28 -8.895 5.811 11.546 1.00 0.00 C ATOM 450 C GLY A 28 -10.215 6.557 11.754 1.00 0.00 C ATOM 451 O GLY A 28 -10.329 7.302 12.728 1.00 0.00 O ATOM 0 H GLY A 28 -8.569 4.276 10.178 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -8.348 5.795 12.489 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.286 6.367 10.834 1.00 0.00 H new ATOM 455 N LYS A 29 -11.242 6.334 10.914 1.00 0.00 N ATOM 456 CA LYS A 29 -12.594 6.889 11.140 1.00 0.00 C ATOM 457 C LYS A 29 -13.262 6.266 12.369 1.00 0.00 C ATOM 458 O LYS A 29 -13.937 6.962 13.128 1.00 0.00 O ATOM 459 CB LYS A 29 -13.499 6.697 9.906 1.00 0.00 C ATOM 460 CG LYS A 29 -12.936 7.235 8.579 1.00 0.00 C ATOM 461 CD LYS A 29 -12.513 8.712 8.587 1.00 0.00 C ATOM 462 CE LYS A 29 -13.687 9.647 8.911 1.00 0.00 C ATOM 463 NZ LYS A 29 -13.287 11.074 8.817 1.00 0.00 N ATOM 0 H LYS A 29 -11.163 5.771 10.067 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.466 7.957 11.317 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.702 5.633 9.789 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.455 7.185 10.099 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.073 6.630 8.299 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.688 7.095 7.803 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.721 8.858 9.321 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.098 8.975 7.614 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.509 9.452 8.223 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.055 9.436 9.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.103 11.679 9.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.519 11.264 9.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.959 11.280 7.852 1.00 0.00 H new ATOM 477 N ARG A 30 -13.038 4.967 12.598 1.00 0.00 N ATOM 478 CA ARG A 30 -13.560 4.228 13.768 1.00 0.00 C ATOM 479 C ARG A 30 -12.817 4.558 15.064 1.00 0.00 C ATOM 480 O ARG A 30 -13.426 4.552 16.131 1.00 0.00 O ATOM 481 CB ARG A 30 -13.552 2.710 13.502 1.00 0.00 C ATOM 482 CG ARG A 30 -14.338 2.270 12.254 1.00 0.00 C ATOM 483 CD ARG A 30 -15.794 2.757 12.255 1.00 0.00 C ATOM 484 NE ARG A 30 -16.541 2.233 11.098 1.00 0.00 N ATOM 485 CZ ARG A 30 -17.780 2.545 10.761 1.00 0.00 C ATOM 486 NH1 ARG A 30 -18.501 3.386 11.447 1.00 0.00 N ATOM 487 NH2 ARG A 30 -18.328 2.009 9.709 1.00 0.00 N ATOM 0 H ARG A 30 -12.482 4.386 11.971 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.589 4.557 13.910 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -12.519 2.379 13.399 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.965 2.200 14.373 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -13.836 2.648 11.364 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.325 1.182 12.189 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -16.283 2.443 13.177 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -15.814 3.847 12.239 1.00 0.00 H new ATOM 0 HE ARG A 30 -16.055 1.565 10.500 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -18.112 3.831 12.279 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -19.454 3.600 11.152 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -17.801 1.345 9.141 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -19.285 2.252 9.452 1.00 0.00 H new ATOM 501 N TYR A 31 -11.544 4.940 14.988 1.00 0.00 N ATOM 502 CA TYR A 31 -10.796 5.457 16.137 1.00 0.00 C ATOM 503 C TYR A 31 -11.432 6.726 16.728 1.00 0.00 C ATOM 504 O TYR A 31 -11.427 6.913 17.945 1.00 0.00 O ATOM 505 CB TYR A 31 -9.331 5.690 15.744 1.00 0.00 C ATOM 506 CG TYR A 31 -8.433 6.020 16.922 1.00 0.00 C ATOM 507 CD1 TYR A 31 -7.930 4.982 17.731 1.00 0.00 C ATOM 508 CD2 TYR A 31 -8.121 7.361 17.226 1.00 0.00 C ATOM 509 CE1 TYR A 31 -7.118 5.281 18.842 1.00 0.00 C ATOM 510 CE2 TYR A 31 -7.307 7.664 18.335 1.00 0.00 C ATOM 511 CZ TYR A 31 -6.806 6.623 19.148 1.00 0.00 C ATOM 512 OH TYR A 31 -6.021 6.906 20.224 1.00 0.00 O ATOM 0 H TYR A 31 -10.999 4.901 14.127 1.00 0.00 H new ATOM 0 HA TYR A 31 -10.833 4.706 16.926 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -8.951 4.798 15.246 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -9.282 6.504 15.021 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -8.168 3.954 17.499 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -8.507 8.158 16.607 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.734 4.483 19.460 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -7.066 8.692 18.564 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.901 7.876 20.295 1.00 0.00 H new ATOM 522 N LYS A 32 -12.052 7.572 15.888 1.00 0.00 N ATOM 523 CA LYS A 32 -12.722 8.819 16.326 1.00 0.00 C ATOM 524 C LYS A 32 -13.897 8.520 17.239 1.00 0.00 C ATOM 525 O LYS A 32 -14.070 9.096 18.309 1.00 0.00 O ATOM 526 CB LYS A 32 -13.200 9.652 15.136 1.00 0.00 C ATOM 527 CG LYS A 32 -12.095 9.892 14.113 1.00 0.00 C ATOM 528 CD LYS A 32 -10.724 10.214 14.713 1.00 0.00 C ATOM 529 CE LYS A 32 -9.733 10.593 13.608 1.00 0.00 C ATOM 530 NZ LYS A 32 -8.394 10.921 14.161 1.00 0.00 N ATOM 0 H LYS A 32 -12.106 7.414 14.882 1.00 0.00 H new ATOM 0 HA LYS A 32 -11.980 9.396 16.878 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -14.035 9.144 14.653 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -13.574 10.611 15.494 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -12.002 9.006 13.485 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -12.394 10.714 13.463 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.815 11.034 15.425 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.350 9.352 15.265 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.643 9.768 12.901 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.117 11.448 13.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.750 11.173 13.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -8.476 11.724 14.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.017 10.096 14.670 1.00 0.00 H new ATOM 544 N GLN A 33 -14.659 7.539 16.791 1.00 0.00 N ATOM 545 CA GLN A 33 -15.833 6.984 17.472 1.00 0.00 C ATOM 546 C GLN A 33 -15.480 6.389 18.841 1.00 0.00 C ATOM 547 O GLN A 33 -16.095 6.741 19.848 1.00 0.00 O ATOM 548 CB GLN A 33 -16.500 5.935 16.589 1.00 0.00 C ATOM 549 CG GLN A 33 -17.040 6.576 15.306 1.00 0.00 C ATOM 550 CD GLN A 33 -18.070 5.686 14.647 1.00 0.00 C ATOM 551 OE1 GLN A 33 -17.782 4.852 13.797 1.00 0.00 O ATOM 552 NE2 GLN A 33 -19.315 5.820 15.038 1.00 0.00 N ATOM 0 H GLN A 33 -14.474 7.080 15.899 1.00 0.00 H new ATOM 0 HA GLN A 33 -16.530 7.803 17.649 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -15.783 5.154 16.338 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -17.314 5.457 17.134 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -17.485 7.543 15.538 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -16.218 6.761 14.614 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -19.555 6.514 15.746 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -20.043 5.230 14.634 1.00 0.00 H new ATOM 561 N ARG A 34 -14.437 5.550 18.901 1.00 0.00 N ATOM 562 CA ARG A 34 -13.888 4.973 20.143 1.00 0.00 C ATOM 563 C ARG A 34 -13.303 5.998 21.126 1.00 0.00 C ATOM 564 O ARG A 34 -13.103 5.669 22.296 1.00 0.00 O ATOM 565 CB ARG A 34 -12.843 3.905 19.778 1.00 0.00 C ATOM 566 CG ARG A 34 -13.434 2.702 19.019 1.00 0.00 C ATOM 567 CD ARG A 34 -14.416 1.848 19.836 1.00 0.00 C ATOM 568 NE ARG A 34 -13.790 1.266 21.042 1.00 0.00 N ATOM 569 CZ ARG A 34 -14.414 0.665 22.041 1.00 0.00 C ATOM 570 NH1 ARG A 34 -15.708 0.509 22.062 1.00 0.00 N ATOM 571 NH2 ARG A 34 -13.739 0.203 23.054 1.00 0.00 N ATOM 0 H ARG A 34 -13.936 5.244 18.067 1.00 0.00 H new ATOM 0 HA ARG A 34 -14.727 4.529 20.678 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -12.065 4.363 19.168 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -12.364 3.549 20.690 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -13.945 3.067 18.128 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -12.616 2.066 18.679 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -15.267 2.461 20.132 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -14.804 1.046 19.209 1.00 0.00 H new ATOM 0 HE ARG A 34 -12.775 1.335 21.110 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -16.276 0.856 21.289 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -16.152 0.040 22.851 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -12.724 0.304 23.079 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -14.225 -0.260 23.822 1.00 0.00 H new ATOM 585 N VAL A 35 -13.089 7.236 20.680 1.00 0.00 N ATOM 586 CA VAL A 35 -12.650 8.373 21.520 1.00 0.00 C ATOM 587 C VAL A 35 -13.841 9.242 21.945 1.00 0.00 C ATOM 588 O VAL A 35 -13.936 9.611 23.117 1.00 0.00 O ATOM 589 CB VAL A 35 -11.547 9.185 20.812 1.00 0.00 C ATOM 590 CG1 VAL A 35 -11.222 10.513 21.510 1.00 0.00 C ATOM 591 CG2 VAL A 35 -10.243 8.375 20.757 1.00 0.00 C ATOM 0 H VAL A 35 -13.217 7.492 19.701 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.213 7.976 22.436 1.00 0.00 H new ATOM 0 HB VAL A 35 -11.938 9.399 19.817 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -10.438 11.032 20.958 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -12.116 11.136 21.542 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -10.881 10.316 22.526 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -9.472 8.960 20.255 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -9.917 8.140 21.770 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -10.413 7.449 20.207 1.00 0.00 H new ATOM 601 N LYS A 36 -14.815 9.484 21.057 1.00 0.00 N ATOM 602 CA LYS A 36 -16.112 10.118 21.385 1.00 0.00 C ATOM 603 C LYS A 36 -16.925 9.329 22.419 1.00 0.00 C ATOM 604 O LYS A 36 -17.642 9.915 23.231 1.00 0.00 O ATOM 605 CB LYS A 36 -16.923 10.346 20.097 1.00 0.00 C ATOM 606 CG LYS A 36 -16.327 11.471 19.232 1.00 0.00 C ATOM 607 CD LYS A 36 -16.990 11.582 17.851 1.00 0.00 C ATOM 608 CE LYS A 36 -18.472 11.966 17.950 1.00 0.00 C ATOM 609 NZ LYS A 36 -19.081 12.146 16.607 1.00 0.00 N ATOM 0 H LYS A 36 -14.728 9.242 20.070 1.00 0.00 H new ATOM 0 HA LYS A 36 -15.893 11.079 21.850 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -16.954 9.422 19.519 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -17.952 10.594 20.356 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -16.433 12.420 19.757 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -15.259 11.296 19.103 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -16.462 12.327 17.255 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -16.897 10.631 17.327 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -19.013 11.193 18.495 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -18.572 12.888 18.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -20.083 12.405 16.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -18.580 12.901 16.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -19.007 11.258 16.071 1.00 0.00 H new ATOM 623 N ASN A 37 -16.735 8.012 22.445 1.00 0.00 N ATOM 624 CA ASN A 37 -17.247 7.073 23.453 1.00 0.00 C ATOM 625 C ASN A 37 -16.683 7.294 24.880 1.00 0.00 C ATOM 626 O ASN A 37 -17.204 6.732 25.848 1.00 0.00 O ATOM 627 CB ASN A 37 -16.954 5.649 22.938 1.00 0.00 C ATOM 628 CG ASN A 37 -17.601 4.560 23.781 1.00 0.00 C ATOM 629 OD1 ASN A 37 -18.809 4.528 23.982 1.00 0.00 O ATOM 630 ND2 ASN A 37 -16.831 3.620 24.281 1.00 0.00 N ATOM 0 H ASN A 37 -16.189 7.540 21.724 1.00 0.00 H new ATOM 0 HA ASN A 37 -18.317 7.241 23.571 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -17.307 5.562 21.911 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -15.876 5.492 22.919 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -17.240 2.867 24.834 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -15.825 3.643 24.116 1.00 0.00 H new ATOM 637 N LYS A 38 -15.630 8.111 25.019 1.00 0.00 N ATOM 638 CA LYS A 38 -14.861 8.355 26.257 1.00 0.00 C ATOM 639 C LYS A 38 -14.701 9.852 26.590 1.00 0.00 C ATOM 640 O LYS A 38 -14.015 10.213 27.547 1.00 0.00 O ATOM 641 CB LYS A 38 -13.488 7.659 26.143 1.00 0.00 C ATOM 642 CG LYS A 38 -13.590 6.127 26.013 1.00 0.00 C ATOM 643 CD LYS A 38 -12.218 5.445 25.867 1.00 0.00 C ATOM 644 CE LYS A 38 -11.260 5.660 27.049 1.00 0.00 C ATOM 645 NZ LYS A 38 -11.762 5.047 28.307 1.00 0.00 N ATOM 0 H LYS A 38 -15.269 8.650 24.232 1.00 0.00 H new ATOM 0 HA LYS A 38 -15.426 7.931 27.088 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.958 8.056 25.277 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -12.891 7.903 27.021 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.098 5.726 26.890 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -14.206 5.881 25.148 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.373 4.374 25.734 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.740 5.813 24.959 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.286 5.236 26.805 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.112 6.729 27.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -11.081 5.220 29.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -12.679 5.469 28.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.878 4.022 28.172 1.00 0.00 H new HETATM 659 N NH2 A 39 -15.327 10.748 25.838 1.00 0.00 N TER 662 NH2 A 39