USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 365 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 35 ASN :FLIP amide:sc= -0.0299 F(o=-1.3,f=0.35) USER MOD Set 1.2: A 50 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 51 ASN : amide:sc= 0.384 K(o=0.35,f=-3.5!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-2.5) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -150:sc= -0.232 (180deg=-0.834) USER MOD Single : A 23 GLN : amide:sc= -3.15! C(o=-3.2!,f=-4.5!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 20 N GLU A 2 -3.168 -8.136 -1.882 1.00 0.00 N ATOM 21 CA GLU A 2 -3.536 -7.108 -0.911 1.00 0.00 C ATOM 22 C GLU A 2 -2.680 -7.165 0.354 1.00 0.00 C ATOM 23 O GLU A 2 -2.513 -8.223 0.963 1.00 0.00 O ATOM 24 CB GLU A 2 -5.006 -7.252 -0.514 1.00 0.00 C ATOM 25 CG GLU A 2 -5.373 -8.651 -0.053 1.00 0.00 C ATOM 26 CD GLU A 2 -6.217 -8.647 1.207 1.00 0.00 C ATOM 27 OE1 GLU A 2 -5.798 -8.017 2.201 1.00 0.00 O ATOM 28 OE2 GLU A 2 -7.297 -9.274 1.199 1.00 0.00 O ATOM 0 HA GLU A 2 -3.364 -6.148 -1.397 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -5.230 -6.544 0.284 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -5.632 -6.982 -1.364 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -5.917 -9.161 -0.848 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.462 -9.221 0.126 1.00 0.00 H new ATOM 35 N ALA A 3 -2.217 -5.997 0.783 1.00 0.00 N ATOM 36 CA ALA A 3 -1.418 -5.862 2.003 1.00 0.00 C ATOM 37 C ALA A 3 -2.155 -5.062 3.069 1.00 0.00 C ATOM 38 O ALA A 3 -3.319 -4.697 2.909 1.00 0.00 O ATOM 39 CB ALA A 3 -0.091 -5.195 1.688 1.00 0.00 C ATOM 0 H ALA A 3 -2.383 -5.115 0.298 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.240 -6.864 2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.495 -5.100 2.602 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.458 -5.800 0.967 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.272 -4.205 1.268 1.00 0.00 H new ATOM 45 N ILE A 4 -1.454 -4.831 4.181 1.00 0.00 N ATOM 46 CA ILE A 4 -2.042 -4.099 5.294 1.00 0.00 C ATOM 47 C ILE A 4 -1.085 -3.025 5.828 1.00 0.00 C ATOM 48 O ILE A 4 0.119 -3.258 5.952 1.00 0.00 O ATOM 49 CB ILE A 4 -2.488 -5.056 6.442 1.00 0.00 C ATOM 50 CG1 ILE A 4 -3.776 -4.526 7.110 1.00 0.00 C ATOM 51 CG2 ILE A 4 -1.364 -5.334 7.450 1.00 0.00 C ATOM 52 CD1 ILE A 4 -3.660 -4.158 8.576 1.00 0.00 C ATOM 0 H ILE A 4 -0.492 -5.137 4.330 1.00 0.00 H new ATOM 0 HA ILE A 4 -2.932 -3.599 4.910 1.00 0.00 H new ATOM 0 HB ILE A 4 -2.718 -6.026 6.001 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.111 -3.647 6.560 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -4.554 -5.283 7.006 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.730 -6.005 8.227 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -0.522 -5.798 6.937 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -1.041 -4.397 7.903 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -4.623 -3.799 8.938 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -3.361 -5.036 9.149 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -2.912 -3.374 8.696 1.00 0.00 H new ATOM 64 N ALA A 5 -1.647 -1.864 6.167 1.00 0.00 N ATOM 65 CA ALA A 5 -0.874 -0.740 6.702 1.00 0.00 C ATOM 66 C ALA A 5 -0.381 -0.991 8.127 1.00 0.00 C ATOM 67 O ALA A 5 -1.171 -1.283 9.025 1.00 0.00 O ATOM 68 CB ALA A 5 -1.707 0.532 6.656 1.00 0.00 C ATOM 0 H ALA A 5 -2.646 -1.676 6.079 1.00 0.00 H new ATOM 0 HA ALA A 5 0.009 -0.628 6.072 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.125 1.363 7.055 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.986 0.747 5.624 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.608 0.399 7.255 1.00 0.00 H new ATOM 74 N LYS A 6 0.917 -0.793 8.341 1.00 0.00 N ATOM 75 CA LYS A 6 1.504 -0.931 9.675 1.00 0.00 C ATOM 76 C LYS A 6 1.450 0.409 10.420 1.00 0.00 C ATOM 77 O LYS A 6 1.386 0.457 11.647 1.00 0.00 O ATOM 78 CB LYS A 6 2.948 -1.431 9.593 1.00 0.00 C ATOM 79 CG LYS A 6 3.509 -1.880 10.934 1.00 0.00 C ATOM 80 CD LYS A 6 3.856 -3.361 10.931 1.00 0.00 C ATOM 81 CE LYS A 6 2.616 -4.225 11.090 1.00 0.00 C ATOM 82 NZ LYS A 6 2.391 -4.622 12.509 1.00 0.00 N ATOM 0 H LYS A 6 1.582 -0.537 7.612 1.00 0.00 H new ATOM 0 HA LYS A 6 0.920 -1.668 10.226 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.997 -2.263 8.890 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.577 -0.637 9.192 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.400 -1.298 11.169 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.780 -1.678 11.719 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.361 -3.615 9.999 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.555 -3.573 11.740 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.746 -3.681 10.723 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.716 -5.119 10.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.536 -5.210 12.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.210 -5.163 12.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.270 -3.770 13.093 1.00 0.00 H new ATOM 96 N HIS A 7 1.462 1.492 9.643 1.00 0.00 N ATOM 97 CA HIS A 7 1.400 2.849 10.190 1.00 0.00 C ATOM 98 C HIS A 7 0.629 3.760 9.233 1.00 0.00 C ATOM 99 O HIS A 7 0.037 3.322 8.248 1.00 0.00 O ATOM 100 CB HIS A 7 2.800 3.407 10.445 1.00 0.00 C ATOM 101 CG HIS A 7 2.846 4.421 11.549 1.00 0.00 C ATOM 102 ND1 HIS A 7 1.888 4.498 12.538 1.00 0.00 N ATOM 103 CD2 HIS A 7 3.734 5.410 11.812 1.00 0.00 C ATOM 104 CE1 HIS A 7 2.183 5.488 13.360 1.00 0.00 C ATOM 105 NE2 HIS A 7 3.299 6.057 12.943 1.00 0.00 N ATOM 0 H HIS A 7 1.514 1.456 8.625 1.00 0.00 H new ATOM 0 HA HIS A 7 0.878 2.810 11.146 1.00 0.00 H new ATOM 0 HB2 HIS A 7 3.472 2.584 10.689 1.00 0.00 H new ATOM 0 HB3 HIS A 7 3.174 3.862 9.528 1.00 0.00 H new ATOM 0 HD2 HIS A 7 4.619 5.646 11.239 1.00 0.00 H new ATOM 0 HE1 HIS A 7 1.609 5.782 14.226 1.00 0.00 H new ATOM 0 HE2 HIS A 7 3.763 6.849 13.388 1.00 0.00 H new ATOM 114 N ASP A 8 0.517 5.012 9.683 1.00 0.00 N ATOM 115 CA ASP A 8 -0.280 6.010 8.972 1.00 0.00 C ATOM 116 C ASP A 8 0.534 6.729 7.899 1.00 0.00 C ATOM 117 O ASP A 8 1.721 7.001 8.083 1.00 0.00 O ATOM 118 CB ASP A 8 -0.847 7.028 9.962 1.00 0.00 C ATOM 119 CG ASP A 8 -2.129 6.548 10.615 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.126 5.434 11.180 1.00 0.00 O ATOM 121 OD2 ASP A 8 -3.134 7.287 10.564 1.00 0.00 O ATOM 0 H ASP A 8 0.966 5.356 10.532 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.096 5.486 8.475 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.104 7.233 10.733 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.036 7.968 9.444 1.00 0.00 H new ATOM 126 N PHE A 9 -0.110 7.026 6.773 1.00 0.00 N ATOM 127 CA PHE A 9 0.568 7.729 5.688 1.00 0.00 C ATOM 128 C PHE A 9 -0.353 8.758 5.031 1.00 0.00 C ATOM 129 O PHE A 9 -1.378 8.399 4.452 1.00 0.00 O ATOM 130 CB PHE A 9 1.070 6.770 4.609 1.00 0.00 C ATOM 131 CG PHE A 9 2.113 7.377 3.716 1.00 0.00 C ATOM 132 CD1 PHE A 9 1.745 8.097 2.592 1.00 0.00 C ATOM 133 CD2 PHE A 9 3.460 7.233 4.004 1.00 0.00 C ATOM 134 CE1 PHE A 9 2.702 8.661 1.768 1.00 0.00 C ATOM 135 CE2 PHE A 9 4.421 7.795 3.184 1.00 0.00 C ATOM 136 CZ PHE A 9 4.042 8.510 2.066 1.00 0.00 C ATOM 0 H PHE A 9 -1.086 6.795 6.589 1.00 0.00 H new ATOM 0 HA PHE A 9 1.421 8.233 6.142 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.482 5.881 5.086 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.226 6.444 4.001 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.698 8.220 2.356 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.763 6.676 4.878 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.402 9.219 0.893 1.00 0.00 H new ATOM 0 HE2 PHE A 9 5.468 7.674 3.418 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.792 8.950 1.426 1.00 0.00 H new ATOM 146 N SER A 10 0.067 10.021 5.035 1.00 0.00 N ATOM 147 CA SER A 10 -0.705 11.076 4.380 1.00 0.00 C ATOM 148 C SER A 10 0.046 11.645 3.174 1.00 0.00 C ATOM 149 O SER A 10 1.073 12.315 3.287 1.00 0.00 O ATOM 150 CB SER A 10 -1.090 12.184 5.363 1.00 0.00 C ATOM 151 OG SER A 10 -0.845 11.790 6.702 1.00 0.00 O ATOM 0 H SER A 10 0.929 10.338 5.480 1.00 0.00 H new ATOM 0 HA SER A 10 -1.628 10.625 4.016 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.523 13.087 5.137 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.145 12.431 5.241 1.00 0.00 H new ATOM 0 HG SER A 10 -1.098 12.517 7.308 1.00 0.00 H new ATOM 157 N ALA A 11 -0.534 11.332 2.012 1.00 0.00 N ATOM 158 CA ALA A 11 -0.028 11.735 0.700 1.00 0.00 C ATOM 159 C ALA A 11 0.128 13.247 0.570 1.00 0.00 C ATOM 160 O ALA A 11 -0.592 14.011 1.213 1.00 0.00 O ATOM 161 CB ALA A 11 -0.979 11.195 -0.354 1.00 0.00 C ATOM 0 H ALA A 11 -1.389 10.778 1.958 1.00 0.00 H new ATOM 0 HA ALA A 11 0.971 11.321 0.565 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.625 11.481 -1.344 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.021 10.108 -0.284 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.975 11.608 -0.191 1.00 0.00 H new ATOM 167 N THR A 12 1.137 13.669 -0.186 1.00 0.00 N ATOM 168 CA THR A 12 1.422 15.090 -0.365 1.00 0.00 C ATOM 169 C THR A 12 1.321 15.511 -1.832 1.00 0.00 C ATOM 170 O THR A 12 1.379 16.700 -2.150 1.00 0.00 O ATOM 171 CB THR A 12 2.809 15.454 0.157 1.00 0.00 C ATOM 172 OG1 THR A 12 3.073 14.805 1.387 1.00 0.00 O ATOM 173 CG2 THR A 12 2.977 16.943 0.373 1.00 0.00 C ATOM 0 H THR A 12 1.772 13.047 -0.686 1.00 0.00 H new ATOM 0 HA THR A 12 0.667 15.625 0.211 1.00 0.00 H new ATOM 0 HB THR A 12 3.510 15.126 -0.610 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.968 15.052 1.702 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.981 17.146 0.745 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.827 17.467 -0.571 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.244 17.290 1.101 1.00 0.00 H new ATOM 181 N ALA A 13 1.174 14.530 -2.724 1.00 0.00 N ATOM 182 CA ALA A 13 1.065 14.779 -4.158 1.00 0.00 C ATOM 183 C ALA A 13 -0.215 14.159 -4.712 1.00 0.00 C ATOM 184 O ALA A 13 -0.823 13.282 -4.099 1.00 0.00 O ATOM 185 CB ALA A 13 2.283 14.225 -4.887 1.00 0.00 C ATOM 0 H ALA A 13 1.127 13.543 -2.471 1.00 0.00 H new ATOM 0 HA ALA A 13 1.024 15.856 -4.320 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.187 14.419 -5.955 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.184 14.709 -4.510 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.351 13.150 -4.718 1.00 0.00 H new ATOM 191 N ASP A 14 -0.624 14.660 -5.871 1.00 0.00 N ATOM 192 CA ASP A 14 -1.844 14.221 -6.542 1.00 0.00 C ATOM 193 C ASP A 14 -1.773 12.800 -7.097 1.00 0.00 C ATOM 194 O ASP A 14 -2.810 12.174 -7.322 1.00 0.00 O ATOM 195 CB ASP A 14 -2.177 15.166 -7.694 1.00 0.00 C ATOM 196 CG ASP A 14 -2.323 16.605 -7.240 1.00 0.00 C ATOM 197 OD1 ASP A 14 -3.295 16.904 -6.513 1.00 0.00 O ATOM 198 OD2 ASP A 14 -1.468 17.433 -7.613 1.00 0.00 O ATOM 0 H ASP A 14 -0.117 15.387 -6.376 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.618 14.234 -5.775 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.393 15.104 -8.449 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.103 14.842 -8.169 1.00 0.00 H new ATOM 203 N ASP A 15 -0.573 12.316 -7.398 1.00 0.00 N ATOM 204 CA ASP A 15 -0.435 10.992 -7.998 1.00 0.00 C ATOM 205 C ASP A 15 -0.161 9.878 -6.985 1.00 0.00 C ATOM 206 O ASP A 15 0.065 8.723 -7.343 1.00 0.00 O ATOM 207 CB ASP A 15 0.664 11.002 -9.061 1.00 0.00 C ATOM 208 CG ASP A 15 0.242 11.728 -10.322 1.00 0.00 C ATOM 209 OD1 ASP A 15 -0.738 11.288 -10.960 1.00 0.00 O ATOM 210 OD2 ASP A 15 0.890 12.736 -10.672 1.00 0.00 O ATOM 0 H ASP A 15 0.305 12.810 -7.240 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.401 10.769 -8.452 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.556 11.477 -8.653 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.935 9.976 -9.309 1.00 0.00 H new ATOM 215 N GLU A 16 -0.204 10.263 -5.707 1.00 0.00 N ATOM 216 CA GLU A 16 0.016 9.344 -4.597 1.00 0.00 C ATOM 217 C GLU A 16 -1.297 9.013 -3.890 1.00 0.00 C ATOM 218 O GLU A 16 -2.309 9.689 -4.081 1.00 0.00 O ATOM 219 CB GLU A 16 0.998 9.952 -3.593 1.00 0.00 C ATOM 220 CG GLU A 16 2.295 9.170 -3.466 1.00 0.00 C ATOM 221 CD GLU A 16 2.605 8.778 -2.035 1.00 0.00 C ATOM 222 OE1 GLU A 16 1.653 8.499 -1.276 1.00 0.00 O ATOM 223 OE2 GLU A 16 3.800 8.750 -1.673 1.00 0.00 O ATOM 0 H GLU A 16 -0.393 11.222 -5.417 1.00 0.00 H new ATOM 0 HA GLU A 16 0.435 8.423 -5.003 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.227 10.974 -3.894 1.00 0.00 H new ATOM 0 HB3 GLU A 16 0.519 10.007 -2.616 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.234 8.271 -4.079 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.116 9.769 -3.860 1.00 0.00 H new ATOM 230 N LEU A 17 -1.256 7.981 -3.054 1.00 0.00 N ATOM 231 CA LEU A 17 -2.449 7.569 -2.311 1.00 0.00 C ATOM 232 C LEU A 17 -2.236 7.661 -0.795 1.00 0.00 C ATOM 233 O LEU A 17 -1.154 7.360 -0.291 1.00 0.00 O ATOM 234 CB LEU A 17 -2.855 6.138 -2.729 1.00 0.00 C ATOM 235 CG LEU A 17 -2.823 5.042 -1.657 1.00 0.00 C ATOM 236 CD1 LEU A 17 -4.218 4.797 -1.101 1.00 0.00 C ATOM 237 CD2 LEU A 17 -2.260 3.759 -2.242 1.00 0.00 C ATOM 0 H LEU A 17 -0.424 7.419 -2.873 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.259 8.255 -2.558 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.867 6.182 -3.133 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.200 5.829 -3.543 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.180 5.372 -0.841 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -4.175 4.016 -0.342 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.599 5.716 -0.655 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -4.881 4.483 -1.907 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.241 2.986 -1.473 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.887 3.431 -3.071 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.247 3.937 -2.602 1.00 0.00 H new ATOM 249 N SER A 18 -3.277 8.088 -0.079 1.00 0.00 N ATOM 250 CA SER A 18 -3.203 8.199 1.379 1.00 0.00 C ATOM 251 C SER A 18 -3.704 6.909 2.026 1.00 0.00 C ATOM 252 O SER A 18 -4.520 6.202 1.441 1.00 0.00 O ATOM 253 CB SER A 18 -4.029 9.376 1.902 1.00 0.00 C ATOM 254 OG SER A 18 -5.407 9.200 1.616 1.00 0.00 O ATOM 0 H SER A 18 -4.174 8.361 -0.480 1.00 0.00 H new ATOM 0 HA SER A 18 -2.159 8.371 1.641 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.887 9.474 2.978 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.676 10.302 1.449 1.00 0.00 H new ATOM 0 HG SER A 18 -5.913 9.965 1.962 1.00 0.00 H new ATOM 260 N PHE A 19 -3.225 6.596 3.229 1.00 0.00 N ATOM 261 CA PHE A 19 -3.656 5.376 3.910 1.00 0.00 C ATOM 262 C PHE A 19 -3.297 5.391 5.395 1.00 0.00 C ATOM 263 O PHE A 19 -2.434 6.153 5.831 1.00 0.00 O ATOM 264 CB PHE A 19 -3.040 4.155 3.228 1.00 0.00 C ATOM 265 CG PHE A 19 -1.566 4.295 2.971 1.00 0.00 C ATOM 266 CD1 PHE A 19 -1.108 5.034 1.893 1.00 0.00 C ATOM 267 CD2 PHE A 19 -0.641 3.691 3.809 1.00 0.00 C ATOM 268 CE1 PHE A 19 0.242 5.167 1.656 1.00 0.00 C ATOM 269 CE2 PHE A 19 0.711 3.820 3.574 1.00 0.00 C ATOM 270 CZ PHE A 19 1.150 4.561 2.499 1.00 0.00 C ATOM 0 H PHE A 19 -2.550 7.159 3.745 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.742 5.323 3.840 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.211 3.276 3.850 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.551 3.980 2.281 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.817 5.511 1.232 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.984 3.113 4.655 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.589 5.745 0.812 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.423 3.342 4.230 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.209 4.668 2.316 1.00 0.00 H new ATOM 280 N ARG A 20 -3.992 4.554 6.167 1.00 0.00 N ATOM 281 CA ARG A 20 -3.773 4.481 7.612 1.00 0.00 C ATOM 282 C ARG A 20 -3.519 3.047 8.079 1.00 0.00 C ATOM 283 O ARG A 20 -3.865 2.083 7.398 1.00 0.00 O ATOM 284 CB ARG A 20 -4.982 5.064 8.354 1.00 0.00 C ATOM 285 CG ARG A 20 -6.291 4.366 8.028 1.00 0.00 C ATOM 286 CD ARG A 20 -7.306 4.525 9.151 1.00 0.00 C ATOM 287 NE ARG A 20 -8.240 3.401 9.209 1.00 0.00 N ATOM 288 CZ ARG A 20 -8.671 2.847 10.340 1.00 0.00 C ATOM 289 NH1 ARG A 20 -8.259 3.308 11.516 1.00 0.00 N ATOM 290 NH2 ARG A 20 -9.521 1.829 10.298 1.00 0.00 N ATOM 0 H ARG A 20 -4.709 3.919 5.817 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.883 5.067 7.841 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.804 5.001 9.427 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -5.073 6.122 8.108 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.702 4.775 7.105 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.105 3.306 7.852 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -6.783 4.611 10.103 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.862 5.451 9.008 1.00 0.00 H new ATOM 0 HE ARG A 20 -8.582 3.018 8.328 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -7.608 4.092 11.557 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -8.594 2.878 12.378 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.844 1.471 9.399 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.851 1.404 11.165 1.00 0.00 H new ATOM 304 N LYS A 21 -2.905 2.932 9.256 1.00 0.00 N ATOM 305 CA LYS A 21 -2.583 1.633 9.848 1.00 0.00 C ATOM 306 C LYS A 21 -3.825 0.755 9.987 1.00 0.00 C ATOM 307 O LYS A 21 -4.856 1.187 10.501 1.00 0.00 O ATOM 308 CB LYS A 21 -1.915 1.826 11.213 1.00 0.00 C ATOM 309 CG LYS A 21 -2.803 2.515 12.240 1.00 0.00 C ATOM 310 CD LYS A 21 -1.986 3.315 13.240 1.00 0.00 C ATOM 311 CE LYS A 21 -1.774 2.544 14.533 1.00 0.00 C ATOM 312 NZ LYS A 21 -3.065 2.203 15.196 1.00 0.00 N ATOM 0 H LYS A 21 -2.618 3.730 9.823 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.890 1.124 9.178 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.615 0.853 11.601 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.005 2.412 11.082 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.504 3.176 11.730 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.396 1.768 12.768 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.020 3.566 12.803 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -2.493 4.256 13.455 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.221 1.628 14.323 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.162 3.137 15.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.926 2.160 16.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.773 2.931 14.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.398 1.280 14.853 1.00 0.00 H new ATOM 326 N GLY A 22 -3.688 -0.500 9.564 1.00 0.00 N ATOM 327 CA GLY A 22 -4.776 -1.456 9.665 1.00 0.00 C ATOM 328 C GLY A 22 -5.584 -1.597 8.384 1.00 0.00 C ATOM 329 O GLY A 22 -6.336 -2.561 8.229 1.00 0.00 O ATOM 0 H GLY A 22 -2.834 -0.873 9.150 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.369 -2.430 9.937 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.442 -1.152 10.473 1.00 0.00 H new ATOM 333 N GLN A 23 -5.456 -0.642 7.475 1.00 0.00 N ATOM 334 CA GLN A 23 -6.222 -0.671 6.232 1.00 0.00 C ATOM 335 C GLN A 23 -5.697 -1.639 5.168 1.00 0.00 C ATOM 336 O GLN A 23 -4.544 -2.060 5.228 1.00 0.00 O ATOM 337 CB GLN A 23 -6.240 0.711 5.579 1.00 0.00 C ATOM 338 CG GLN A 23 -7.300 1.639 6.146 1.00 0.00 C ATOM 339 CD GLN A 23 -8.414 1.922 5.161 1.00 0.00 C ATOM 340 OE1 GLN A 23 -8.764 3.076 4.916 1.00 0.00 O ATOM 341 NE2 GLN A 23 -8.976 0.866 4.585 1.00 0.00 N ATOM 0 H GLN A 23 -4.833 0.160 7.571 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.210 -1.008 6.545 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.261 1.174 5.702 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -6.406 0.595 4.508 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -7.722 1.195 7.048 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -6.834 2.579 6.442 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -8.654 -0.073 4.818 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -9.730 0.994 3.910 1.00 0.00 H new ATOM 350 N ILE A 24 -6.548 -2.023 4.220 1.00 0.00 N ATOM 351 CA ILE A 24 -6.168 -2.980 3.179 1.00 0.00 C ATOM 352 C ILE A 24 -5.835 -2.300 1.850 1.00 0.00 C ATOM 353 O ILE A 24 -6.726 -1.852 1.127 1.00 0.00 O ATOM 354 CB ILE A 24 -7.298 -4.017 2.970 1.00 0.00 C ATOM 355 CG1 ILE A 24 -6.897 -5.084 1.934 1.00 0.00 C ATOM 356 CG2 ILE A 24 -8.596 -3.319 2.585 1.00 0.00 C ATOM 357 CD1 ILE A 24 -7.073 -4.668 0.485 1.00 0.00 C ATOM 0 H ILE A 24 -7.508 -1.686 4.149 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.263 -3.482 3.522 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.463 -4.537 3.914 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.853 -5.351 2.095 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.487 -5.983 2.113 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -9.380 -4.062 2.442 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -8.888 -2.631 3.378 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -8.449 -2.763 1.659 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.765 -5.484 -0.168 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.121 -4.431 0.299 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.460 -3.790 0.282 1.00 0.00 H new ATOM 369 N LEU A 25 -4.542 -2.224 1.538 1.00 0.00 N ATOM 370 CA LEU A 25 -4.084 -1.601 0.298 1.00 0.00 C ATOM 371 C LEU A 25 -3.734 -2.647 -0.762 1.00 0.00 C ATOM 372 O LEU A 25 -2.924 -3.541 -0.513 1.00 0.00 O ATOM 373 CB LEU A 25 -2.850 -0.733 0.562 1.00 0.00 C ATOM 374 CG LEU A 25 -3.109 0.560 1.335 1.00 0.00 C ATOM 375 CD1 LEU A 25 -3.654 0.254 2.722 1.00 0.00 C ATOM 376 CD2 LEU A 25 -1.832 1.378 1.436 1.00 0.00 C ATOM 0 H LEU A 25 -3.793 -2.587 2.128 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.902 -0.984 -0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.121 -1.326 1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.394 -0.479 -0.395 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.855 1.143 0.794 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.832 1.187 3.257 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.590 -0.297 2.632 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.931 -0.348 3.273 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.031 2.296 1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.069 0.799 1.956 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.479 1.626 0.435 1.00 0.00 H new ATOM 388 N LYS A 26 -4.307 -2.509 -1.956 1.00 0.00 N ATOM 389 CA LYS A 26 -4.024 -3.439 -3.054 1.00 0.00 C ATOM 390 C LYS A 26 -2.920 -2.897 -3.965 1.00 0.00 C ATOM 391 O LYS A 26 -3.086 -1.850 -4.585 1.00 0.00 O ATOM 392 CB LYS A 26 -5.294 -3.693 -3.872 1.00 0.00 C ATOM 393 CG LYS A 26 -6.168 -4.806 -3.314 1.00 0.00 C ATOM 394 CD LYS A 26 -7.577 -4.317 -3.023 1.00 0.00 C ATOM 395 CE LYS A 26 -8.583 -4.901 -3.999 1.00 0.00 C ATOM 396 NZ LYS A 26 -9.508 -3.864 -4.534 1.00 0.00 N ATOM 0 H LYS A 26 -4.967 -1.767 -2.190 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.681 -4.378 -2.620 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.877 -2.773 -3.917 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.013 -3.942 -4.895 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.208 -5.630 -4.026 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.721 -5.197 -2.400 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.855 -4.591 -2.005 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.604 -3.229 -3.079 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.053 -5.375 -4.825 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.161 -5.680 -3.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.178 -4.305 -5.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.033 -3.429 -3.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -8.960 -3.133 -5.031 1.00 0.00 H new ATOM 410 N ILE A 27 -1.864 -3.690 -4.156 1.00 0.00 N ATOM 411 CA ILE A 27 -0.778 -3.308 -5.057 1.00 0.00 C ATOM 412 C ILE A 27 -1.075 -3.684 -6.509 1.00 0.00 C ATOM 413 O ILE A 27 -1.700 -4.708 -6.780 1.00 0.00 O ATOM 414 CB ILE A 27 0.548 -3.971 -4.640 1.00 0.00 C ATOM 415 CG1 ILE A 27 0.362 -5.507 -4.546 1.00 0.00 C ATOM 416 CG2 ILE A 27 1.065 -3.345 -3.345 1.00 0.00 C ATOM 417 CD1 ILE A 27 0.675 -6.143 -3.198 1.00 0.00 C ATOM 0 H ILE A 27 -1.739 -4.595 -3.702 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.690 -2.224 -4.985 1.00 0.00 H new ATOM 0 HB ILE A 27 1.312 -3.792 -5.397 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.670 -5.743 -4.804 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.994 -5.975 -5.300 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.003 -3.821 -3.060 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.231 -2.279 -3.497 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.330 -3.488 -2.553 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.508 -7.219 -3.256 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.716 -5.951 -2.938 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.025 -5.715 -2.434 1.00 0.00 H new ATOM 518 N SER A 34 10.532 -0.600 -6.527 1.00 0.00 N ATOM 519 CA SER A 34 11.003 -1.304 -5.315 1.00 0.00 C ATOM 520 C SER A 34 10.566 -0.487 -4.102 1.00 0.00 C ATOM 521 O SER A 34 9.791 -0.985 -3.285 1.00 0.00 O ATOM 522 CB SER A 34 12.521 -1.544 -5.300 1.00 0.00 C ATOM 523 OG SER A 34 12.883 -2.561 -6.219 1.00 0.00 O ATOM 0 HA SER A 34 10.558 -2.299 -5.297 1.00 0.00 H new ATOM 0 HB2 SER A 34 13.042 -0.620 -5.551 1.00 0.00 H new ATOM 0 HB3 SER A 34 12.838 -1.826 -4.296 1.00 0.00 H new ATOM 0 HG SER A 34 13.853 -2.695 -6.193 1.00 0.00 H new ATOM 529 N ASN A 35 11.097 0.718 -3.923 1.00 0.00 N ATOM 530 CA ASN A 35 10.768 1.492 -2.726 1.00 0.00 C ATOM 531 C ASN A 35 9.388 2.136 -2.798 1.00 0.00 C ATOM 532 O ASN A 35 8.955 2.786 -1.844 1.00 0.00 O ATOM 533 CB ASN A 35 11.839 2.549 -2.445 1.00 0.00 C ATOM 534 CG ASN A 35 11.715 3.159 -1.063 1.00 0.00 C ATOM 535 OD1 ASN A 35 11.463 2.322 -0.069 1.00 0.00 O flip ATOM 536 ND2 ASN A 35 11.848 4.373 -0.894 1.00 0.00 N flip ATOM 0 H ASN A 35 11.740 1.173 -4.571 1.00 0.00 H new ATOM 0 HA ASN A 35 10.744 0.783 -1.898 1.00 0.00 H new ATOM 0 HB2 ASN A 35 12.825 2.097 -2.550 1.00 0.00 H new ATOM 0 HB3 ASN A 35 11.769 3.339 -3.193 1.00 0.00 H new ATOM 0 HD21 ASN A 35 12.042 4.981 -1.690 1.00 0.00 H new ATOM 0 HD22 ASN A 35 11.764 4.770 0.042 1.00 0.00 H new ATOM 543 N TRP A 36 8.699 1.967 -3.915 1.00 0.00 N ATOM 544 CA TRP A 36 7.370 2.535 -4.077 1.00 0.00 C ATOM 545 C TRP A 36 6.460 1.536 -4.765 1.00 0.00 C ATOM 546 O TRP A 36 6.870 0.863 -5.713 1.00 0.00 O ATOM 547 CB TRP A 36 7.429 3.819 -4.902 1.00 0.00 C ATOM 548 CG TRP A 36 8.306 4.878 -4.311 1.00 0.00 C ATOM 549 CD1 TRP A 36 7.908 5.950 -3.563 1.00 0.00 C ATOM 550 CD2 TRP A 36 9.729 4.972 -4.422 1.00 0.00 C ATOM 551 NE1 TRP A 36 8.998 6.704 -3.202 1.00 0.00 N ATOM 552 CE2 TRP A 36 10.128 6.123 -3.716 1.00 0.00 C ATOM 553 CE3 TRP A 36 10.705 4.194 -5.049 1.00 0.00 C ATOM 554 CZ2 TRP A 36 11.462 6.512 -3.619 1.00 0.00 C ATOM 555 CZ3 TRP A 36 12.029 4.581 -4.953 1.00 0.00 C ATOM 556 CH2 TRP A 36 12.397 5.731 -4.243 1.00 0.00 C ATOM 0 H TRP A 36 9.037 1.442 -4.722 1.00 0.00 H new ATOM 0 HA TRP A 36 6.975 2.769 -3.088 1.00 0.00 H new ATOM 0 HB2 TRP A 36 7.788 3.580 -5.903 1.00 0.00 H new ATOM 0 HB3 TRP A 36 6.420 4.216 -5.012 1.00 0.00 H new ATOM 0 HD1 TRP A 36 6.886 6.172 -3.295 1.00 0.00 H new ATOM 0 HE1 TRP A 36 8.971 7.557 -2.643 1.00 0.00 H new ATOM 0 HE3 TRP A 36 10.430 3.306 -5.599 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 11.748 7.398 -3.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 12.792 3.987 -5.433 1.00 0.00 H new ATOM 0 HH2 TRP A 36 13.440 6.007 -4.187 1.00 0.00 H new ATOM 567 N TYR A 37 5.236 1.412 -4.275 1.00 0.00 N ATOM 568 CA TYR A 37 4.267 0.483 -4.828 1.00 0.00 C ATOM 569 C TYR A 37 2.925 1.176 -5.003 1.00 0.00 C ATOM 570 O TYR A 37 2.585 2.088 -4.247 1.00 0.00 O ATOM 571 CB TYR A 37 4.115 -0.740 -3.914 1.00 0.00 C ATOM 572 CG TYR A 37 5.359 -1.598 -3.829 1.00 0.00 C ATOM 573 CD1 TYR A 37 5.887 -2.202 -4.961 1.00 0.00 C ATOM 574 CD2 TYR A 37 6.002 -1.806 -2.618 1.00 0.00 C ATOM 575 CE1 TYR A 37 7.022 -2.988 -4.888 1.00 0.00 C ATOM 576 CE2 TYR A 37 7.137 -2.592 -2.540 1.00 0.00 C ATOM 577 CZ TYR A 37 7.642 -3.179 -3.676 1.00 0.00 C ATOM 578 OH TYR A 37 8.772 -3.964 -3.599 1.00 0.00 O ATOM 0 H TYR A 37 4.888 1.953 -3.483 1.00 0.00 H new ATOM 0 HA TYR A 37 4.622 0.146 -5.802 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.849 -0.402 -2.912 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.288 -1.351 -4.275 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.403 -2.056 -5.915 1.00 0.00 H new ATOM 0 HD2 TYR A 37 5.610 -1.347 -1.722 1.00 0.00 H new ATOM 0 HE1 TYR A 37 7.420 -3.450 -5.779 1.00 0.00 H new ATOM 0 HE2 TYR A 37 7.626 -2.744 -1.589 1.00 0.00 H new ATOM 0 HH TYR A 37 9.086 -3.995 -2.671 1.00 0.00 H new ATOM 588 N ARG A 38 2.163 0.748 -5.996 1.00 0.00 N ATOM 589 CA ARG A 38 0.862 1.343 -6.251 1.00 0.00 C ATOM 590 C ARG A 38 -0.228 0.559 -5.539 1.00 0.00 C ATOM 591 O ARG A 38 -0.264 -0.664 -5.586 1.00 0.00 O ATOM 592 CB ARG A 38 0.585 1.388 -7.756 1.00 0.00 C ATOM 593 CG ARG A 38 -0.689 2.128 -8.128 1.00 0.00 C ATOM 594 CD ARG A 38 -1.132 1.787 -9.544 1.00 0.00 C ATOM 595 NE ARG A 38 -1.620 2.961 -10.266 1.00 0.00 N ATOM 596 CZ ARG A 38 -1.034 3.465 -11.353 1.00 0.00 C ATOM 597 NH1 ARG A 38 0.066 2.906 -11.849 1.00 0.00 N ATOM 598 NH2 ARG A 38 -1.551 4.533 -11.946 1.00 0.00 N ATOM 0 H ARG A 38 2.421 -0.004 -6.635 1.00 0.00 H new ATOM 0 HA ARG A 38 0.865 2.362 -5.865 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.429 1.864 -8.256 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.524 0.368 -8.135 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.481 1.870 -7.425 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.526 3.202 -8.044 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.296 1.348 -10.089 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.918 1.033 -9.506 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.460 3.423 -9.917 1.00 0.00 H new ATOM 0 HH11 ARG A 38 0.469 2.085 -11.398 1.00 0.00 H new ATOM 0 HH12 ARG A 38 0.507 3.299 -12.681 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -2.394 4.967 -11.571 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -1.105 4.921 -12.777 1.00 0.00 H new ATOM 612 N ALA A 39 -1.091 1.297 -4.849 1.00 0.00 N ATOM 613 CA ALA A 39 -2.158 0.673 -4.083 1.00 0.00 C ATOM 614 C ALA A 39 -3.527 1.266 -4.383 1.00 0.00 C ATOM 615 O ALA A 39 -3.642 2.350 -4.948 1.00 0.00 O ATOM 616 CB ALA A 39 -1.855 0.773 -2.596 1.00 0.00 C ATOM 0 H ALA A 39 -1.072 2.316 -4.805 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.198 -0.374 -4.383 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.659 0.304 -2.029 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.915 0.265 -2.381 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.774 1.822 -2.311 1.00 0.00 H new ATOM 622 N GLU A 40 -4.558 0.525 -3.984 1.00 0.00 N ATOM 623 CA GLU A 40 -5.943 0.931 -4.181 1.00 0.00 C ATOM 624 C GLU A 40 -6.717 0.835 -2.871 1.00 0.00 C ATOM 625 O GLU A 40 -6.643 -0.179 -2.175 1.00 0.00 O ATOM 626 CB GLU A 40 -6.623 0.024 -5.206 1.00 0.00 C ATOM 627 CG GLU A 40 -7.690 0.726 -6.025 1.00 0.00 C ATOM 628 CD GLU A 40 -9.092 0.419 -5.542 1.00 0.00 C ATOM 629 OE1 GLU A 40 -9.364 0.613 -4.338 1.00 0.00 O ATOM 630 OE2 GLU A 40 -9.919 -0.018 -6.368 1.00 0.00 O ATOM 0 H GLU A 40 -4.454 -0.375 -3.515 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.941 1.961 -4.538 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.867 -0.380 -5.879 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.073 -0.823 -4.688 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.524 1.802 -5.985 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.596 0.428 -7.069 1.00 0.00 H new ATOM 637 N LEU A 41 -7.474 1.882 -2.548 1.00 0.00 N ATOM 638 CA LEU A 41 -8.291 1.923 -1.342 1.00 0.00 C ATOM 639 C LEU A 41 -9.569 2.718 -1.619 1.00 0.00 C ATOM 640 O LEU A 41 -9.533 3.756 -2.277 1.00 0.00 O ATOM 641 CB LEU A 41 -7.514 2.551 -0.179 1.00 0.00 C ATOM 642 CG LEU A 41 -7.935 2.073 1.215 1.00 0.00 C ATOM 643 CD1 LEU A 41 -6.731 1.995 2.139 1.00 0.00 C ATOM 644 CD2 LEU A 41 -8.996 2.996 1.797 1.00 0.00 C ATOM 0 H LEU A 41 -7.537 2.726 -3.118 1.00 0.00 H new ATOM 0 HA LEU A 41 -8.554 0.904 -1.059 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -6.453 2.339 -0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -7.631 3.634 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 41 -8.361 1.074 1.122 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.050 1.654 3.124 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.003 1.294 1.730 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.275 2.981 2.227 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -9.283 2.642 2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -8.596 4.007 1.875 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -9.870 3.002 1.146 1.00 0.00 H new ATOM 656 N ASP A 42 -10.706 2.143 -1.239 1.00 0.00 N ATOM 657 CA ASP A 42 -12.008 2.753 -1.508 1.00 0.00 C ATOM 658 C ASP A 42 -12.198 3.056 -2.998 1.00 0.00 C ATOM 659 O ASP A 42 -12.853 4.034 -3.362 1.00 0.00 O ATOM 660 CB ASP A 42 -12.167 4.038 -0.692 1.00 0.00 C ATOM 661 CG ASP A 42 -12.890 3.803 0.619 1.00 0.00 C ATOM 662 OD1 ASP A 42 -12.735 2.706 1.194 1.00 0.00 O ATOM 663 OD2 ASP A 42 -13.615 4.715 1.070 1.00 0.00 O ATOM 0 H ASP A 42 -10.754 1.253 -0.743 1.00 0.00 H new ATOM 0 HA ASP A 42 -12.774 2.036 -1.213 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -11.183 4.462 -0.491 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -12.716 4.773 -1.280 1.00 0.00 H new ATOM 668 N GLY A 43 -11.627 2.215 -3.853 1.00 0.00 N ATOM 669 CA GLY A 43 -11.752 2.411 -5.293 1.00 0.00 C ATOM 670 C GLY A 43 -10.814 3.479 -5.820 1.00 0.00 C ATOM 671 O GLY A 43 -11.041 4.042 -6.892 1.00 0.00 O ATOM 0 H GLY A 43 -11.079 1.400 -3.579 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -11.548 1.470 -5.803 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -12.780 2.686 -5.531 1.00 0.00 H new ATOM 675 N LYS A 44 -9.788 3.794 -5.042 1.00 0.00 N ATOM 676 CA LYS A 44 -8.818 4.818 -5.419 1.00 0.00 C ATOM 677 C LYS A 44 -7.425 4.204 -5.481 1.00 0.00 C ATOM 678 O LYS A 44 -7.049 3.442 -4.594 1.00 0.00 O ATOM 679 CB LYS A 44 -8.828 5.950 -4.386 1.00 0.00 C ATOM 680 CG LYS A 44 -9.898 7.003 -4.636 1.00 0.00 C ATOM 681 CD LYS A 44 -9.672 7.739 -5.949 1.00 0.00 C ATOM 682 CE LYS A 44 -9.023 9.098 -5.724 1.00 0.00 C ATOM 683 NZ LYS A 44 -9.564 10.133 -6.649 1.00 0.00 N ATOM 0 H LYS A 44 -9.604 3.354 -4.141 1.00 0.00 H new ATOM 0 HA LYS A 44 -9.085 5.219 -6.397 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -8.977 5.523 -3.394 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -7.851 6.433 -4.381 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -10.879 6.528 -4.650 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.902 7.719 -3.814 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -9.039 7.136 -6.601 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.625 7.870 -6.462 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -9.186 9.412 -4.693 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.945 9.013 -5.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.096 11.043 -6.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -9.386 9.847 -7.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -10.588 10.233 -6.498 1.00 0.00 H new ATOM 697 N GLU A 45 -6.633 4.580 -6.481 1.00 0.00 N ATOM 698 CA GLU A 45 -5.269 4.071 -6.609 1.00 0.00 C ATOM 699 C GLU A 45 -4.255 5.160 -6.284 1.00 0.00 C ATOM 700 O GLU A 45 -4.634 6.273 -5.922 1.00 0.00 O ATOM 701 CB GLU A 45 -5.021 3.523 -8.023 1.00 0.00 C ATOM 702 CG GLU A 45 -5.681 4.342 -9.130 1.00 0.00 C ATOM 703 CD GLU A 45 -6.988 3.736 -9.606 1.00 0.00 C ATOM 704 OE1 GLU A 45 -7.735 3.201 -8.761 1.00 0.00 O ATOM 705 OE2 GLU A 45 -7.266 3.799 -10.823 1.00 0.00 O ATOM 0 H GLU A 45 -6.910 5.234 -7.213 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.147 3.256 -5.895 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.947 3.485 -8.204 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.389 2.498 -8.074 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.865 5.354 -8.768 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.995 4.425 -9.973 1.00 0.00 H new ATOM 712 N GLY A 46 -2.970 4.797 -6.258 1.00 0.00 N ATOM 713 CA GLY A 46 -1.939 5.740 -5.872 1.00 0.00 C ATOM 714 C GLY A 46 -0.611 5.071 -5.534 1.00 0.00 C ATOM 715 O GLY A 46 -0.433 3.879 -5.774 1.00 0.00 O ATOM 0 H GLY A 46 -2.630 3.866 -6.498 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -1.784 6.452 -6.683 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.282 6.310 -5.009 1.00 0.00 H new ATOM 719 N LEU A 47 0.344 5.864 -5.060 1.00 0.00 N ATOM 720 CA LEU A 47 1.680 5.362 -4.717 1.00 0.00 C ATOM 721 C LEU A 47 1.851 5.382 -3.194 1.00 0.00 C ATOM 722 O LEU A 47 1.291 6.246 -2.518 1.00 0.00 O ATOM 723 CB LEU A 47 2.762 6.235 -5.362 1.00 0.00 C ATOM 724 CG LEU A 47 3.482 5.588 -6.548 1.00 0.00 C ATOM 725 CD1 LEU A 47 2.535 5.420 -7.724 1.00 0.00 C ATOM 726 CD2 LEU A 47 4.695 6.413 -6.953 1.00 0.00 C ATOM 0 H LEU A 47 0.221 6.864 -4.902 1.00 0.00 H new ATOM 0 HA LEU A 47 1.782 4.343 -5.091 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.307 7.167 -5.696 1.00 0.00 H new ATOM 0 HB3 LEU A 47 3.501 6.494 -4.603 1.00 0.00 H new ATOM 0 HG LEU A 47 3.825 4.600 -6.241 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.067 4.959 -8.556 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.699 4.785 -7.430 1.00 0.00 H new ATOM 0 HD13 LEU A 47 2.159 6.396 -8.030 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.193 5.937 -7.797 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.375 7.415 -7.239 1.00 0.00 H new ATOM 0 HD23 LEU A 47 5.387 6.479 -6.113 1.00 0.00 H new ATOM 738 N ILE A 48 2.614 4.425 -2.651 1.00 0.00 N ATOM 739 CA ILE A 48 2.844 4.335 -1.202 1.00 0.00 C ATOM 740 C ILE A 48 4.262 3.808 -0.908 1.00 0.00 C ATOM 741 O ILE A 48 4.884 3.187 -1.769 1.00 0.00 O ATOM 742 CB ILE A 48 1.742 3.466 -0.487 1.00 0.00 C ATOM 743 CG1 ILE A 48 2.308 2.268 0.287 1.00 0.00 C ATOM 744 CG2 ILE A 48 0.682 2.977 -1.460 1.00 0.00 C ATOM 745 CD1 ILE A 48 1.342 1.703 1.313 1.00 0.00 C ATOM 0 H ILE A 48 3.084 3.700 -3.194 1.00 0.00 H new ATOM 0 HA ILE A 48 2.767 5.341 -0.790 1.00 0.00 H new ATOM 0 HB ILE A 48 1.287 4.142 0.237 1.00 0.00 H new ATOM 0 HG12 ILE A 48 2.577 1.483 -0.419 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.226 2.571 0.791 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -0.057 2.382 -0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 48 0.192 3.833 -1.924 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.150 2.365 -2.231 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.806 0.859 1.823 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.092 2.475 2.041 1.00 0.00 H new ATOM 0 HD13 ILE A 48 0.433 1.369 0.812 1.00 0.00 H new ATOM 757 N PRO A 49 4.805 4.051 0.311 1.00 0.00 N ATOM 758 CA PRO A 49 6.143 3.591 0.679 1.00 0.00 C ATOM 759 C PRO A 49 6.144 2.116 1.074 1.00 0.00 C ATOM 760 O PRO A 49 5.419 1.697 1.976 1.00 0.00 O ATOM 761 CB PRO A 49 6.520 4.488 1.850 1.00 0.00 C ATOM 762 CG PRO A 49 5.221 4.827 2.489 1.00 0.00 C ATOM 763 CD PRO A 49 4.167 4.786 1.412 1.00 0.00 C ATOM 0 HA PRO A 49 6.852 3.657 -0.146 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.183 3.975 2.546 1.00 0.00 H new ATOM 0 HB3 PRO A 49 7.043 5.383 1.513 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.987 4.118 3.283 1.00 0.00 H new ATOM 0 HG3 PRO A 49 5.264 5.815 2.947 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.264 4.282 1.757 1.00 0.00 H new ATOM 0 HD3 PRO A 49 3.873 5.789 1.104 1.00 0.00 H new ATOM 771 N SER A 50 6.949 1.340 0.366 1.00 0.00 N ATOM 772 CA SER A 50 7.047 -0.105 0.581 1.00 0.00 C ATOM 773 C SER A 50 7.364 -0.550 2.022 1.00 0.00 C ATOM 774 O SER A 50 6.921 -1.608 2.470 1.00 0.00 O ATOM 775 CB SER A 50 8.103 -0.704 -0.345 1.00 0.00 C ATOM 776 OG SER A 50 9.405 -0.531 0.183 1.00 0.00 O ATOM 0 H SER A 50 7.556 1.689 -0.376 1.00 0.00 H new ATOM 0 HA SER A 50 6.045 -0.474 0.362 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.904 -1.766 -0.488 1.00 0.00 H new ATOM 0 HB3 SER A 50 8.040 -0.233 -1.326 1.00 0.00 H new ATOM 0 HG SER A 50 10.061 -0.925 -0.429 1.00 0.00 H new ATOM 782 N ASN A 51 8.062 0.320 2.755 1.00 0.00 N ATOM 783 CA ASN A 51 8.409 0.062 4.167 1.00 0.00 C ATOM 784 C ASN A 51 7.196 0.236 5.094 1.00 0.00 C ATOM 785 O ASN A 51 7.244 -0.152 6.263 1.00 0.00 O ATOM 786 CB ASN A 51 9.550 0.993 4.631 1.00 0.00 C ATOM 787 CG ASN A 51 10.096 1.912 3.549 1.00 0.00 C ATOM 788 OD1 ASN A 51 9.367 2.724 2.979 1.00 0.00 O ATOM 789 ND2 ASN A 51 11.390 1.794 3.273 1.00 0.00 N ATOM 0 H ASN A 51 8.402 1.213 2.399 1.00 0.00 H new ATOM 0 HA ASN A 51 8.741 -0.974 4.228 1.00 0.00 H new ATOM 0 HB2 ASN A 51 9.190 1.603 5.460 1.00 0.00 H new ATOM 0 HB3 ASN A 51 10.366 0.382 5.016 1.00 0.00 H new ATOM 0 HD21 ASN A 51 11.817 2.390 2.564 1.00 0.00 H new ATOM 0 HD22 ASN A 51 11.957 1.107 3.770 1.00 0.00 H new ATOM 796 N TYR A 52 6.113 0.801 4.573 1.00 0.00 N ATOM 797 CA TYR A 52 4.909 1.021 5.384 1.00 0.00 C ATOM 798 C TYR A 52 3.848 -0.061 5.175 1.00 0.00 C ATOM 799 O TYR A 52 2.743 0.042 5.712 1.00 0.00 O ATOM 800 CB TYR A 52 4.308 2.386 5.058 1.00 0.00 C ATOM 801 CG TYR A 52 4.755 3.483 6.006 1.00 0.00 C ATOM 802 CD1 TYR A 52 4.671 3.315 7.381 1.00 0.00 C ATOM 803 CD2 TYR A 52 5.265 4.681 5.528 1.00 0.00 C ATOM 804 CE1 TYR A 52 5.080 4.313 8.246 1.00 0.00 C ATOM 805 CE2 TYR A 52 5.674 5.681 6.383 1.00 0.00 C ATOM 806 CZ TYR A 52 5.580 5.494 7.741 1.00 0.00 C ATOM 807 OH TYR A 52 5.987 6.489 8.601 1.00 0.00 O ATOM 0 H TYR A 52 6.038 1.114 3.605 1.00 0.00 H new ATOM 0 HA TYR A 52 5.218 0.978 6.428 1.00 0.00 H new ATOM 0 HB2 TYR A 52 4.582 2.662 4.040 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.221 2.312 5.086 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.280 2.391 7.781 1.00 0.00 H new ATOM 0 HD2 TYR A 52 5.343 4.833 4.462 1.00 0.00 H new ATOM 0 HE1 TYR A 52 5.008 4.168 9.314 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.066 6.607 5.988 1.00 0.00 H new ATOM 0 HH TYR A 52 6.314 7.254 8.084 1.00 0.00 H new ATOM 817 N ILE A 53 4.166 -1.087 4.392 1.00 0.00 N ATOM 818 CA ILE A 53 3.208 -2.159 4.124 1.00 0.00 C ATOM 819 C ILE A 53 3.681 -3.499 4.673 1.00 0.00 C ATOM 820 O ILE A 53 4.867 -3.694 4.936 1.00 0.00 O ATOM 821 CB ILE A 53 2.957 -2.315 2.613 1.00 0.00 C ATOM 822 CG1 ILE A 53 4.286 -2.477 1.873 1.00 0.00 C ATOM 823 CG2 ILE A 53 2.188 -1.121 2.078 1.00 0.00 C ATOM 824 CD1 ILE A 53 4.128 -2.901 0.432 1.00 0.00 C ATOM 0 H ILE A 53 5.071 -1.201 3.935 1.00 0.00 H new ATOM 0 HA ILE A 53 2.284 -1.874 4.628 1.00 0.00 H new ATOM 0 HB ILE A 53 2.357 -3.209 2.447 1.00 0.00 H new ATOM 0 HG12 ILE A 53 4.829 -1.533 1.908 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.896 -3.214 2.395 1.00 0.00 H new ATOM 0 HG21 ILE A 53 2.019 -1.247 1.009 1.00 0.00 H new ATOM 0 HG22 ILE A 53 1.229 -1.046 2.591 1.00 0.00 H new ATOM 0 HG23 ILE A 53 2.763 -0.211 2.250 1.00 0.00 H new ATOM 0 HD11 ILE A 53 5.111 -2.996 -0.029 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.613 -3.861 0.390 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.546 -2.153 -0.106 1.00 0.00 H new ATOM 836 N GLU A 54 2.739 -4.425 4.837 1.00 0.00 N ATOM 837 CA GLU A 54 3.056 -5.753 5.351 1.00 0.00 C ATOM 838 C GLU A 54 2.070 -6.792 4.825 1.00 0.00 C ATOM 839 O GLU A 54 0.882 -6.757 5.143 1.00 0.00 O ATOM 840 CB GLU A 54 3.038 -5.754 6.882 1.00 0.00 C ATOM 841 CG GLU A 54 4.402 -6.008 7.506 1.00 0.00 C ATOM 842 CD GLU A 54 4.818 -7.464 7.425 1.00 0.00 C ATOM 843 OE1 GLU A 54 4.499 -8.118 6.410 1.00 0.00 O ATOM 844 OE2 GLU A 54 5.467 -7.950 8.376 1.00 0.00 O ATOM 0 H GLU A 54 1.753 -4.280 4.622 1.00 0.00 H new ATOM 0 HA GLU A 54 4.056 -6.014 5.005 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.660 -4.794 7.233 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.341 -6.517 7.229 1.00 0.00 H new ATOM 0 HG2 GLU A 54 5.148 -5.392 7.003 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.383 -5.697 8.550 1.00 0.00 H new