USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 498 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 22 MET CE :methyl 172:sc= -0.626 (180deg=-0.855) USER MOD Set 1.2: A 26 ASN :FLIP amide:sc= -0.622 F(o=-4.1!,f=-1.2) USER MOD Set 1.3: A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 18 GLN : amide:sc= -3.54 K(o=-2.3,f=-3.4!) USER MOD Set 2.2: A 21 LYS NZ :NH3+ -143:sc= 1.27 (180deg=0.988) USER MOD Set 3.1: A 8 MET CE :methyl -155:sc= 0 (180deg=0) USER MOD Set 3.2: A 9 ASN : amide:sc= -0.6 K(o=-0.6,f=-1.7) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.294 F(o=-1.4,f=-0.29) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HE2:sc= -0.437! C(o=-0.44!,f=-5.9!) USER MOD Single : A 31 ASN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 32 SER OG : rot 180:sc=0.000459 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 135:sc= -1.77! (180deg=-4.18!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 166:sc= 1.28 (180deg=1.2) USER MOD Single : A 58 LYS NZ :NH3+ -153:sc= 1.24 (180deg=1.14) USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 7 -11.697 5.355 -10.824 1.00 0.00 N ATOM 113 CA PRO A 7 -11.654 5.798 -9.426 1.00 0.00 C ATOM 114 C PRO A 7 -12.872 5.336 -8.634 1.00 0.00 C ATOM 115 O PRO A 7 -14.016 5.557 -9.038 1.00 0.00 O ATOM 116 CB PRO A 7 -11.625 7.330 -9.521 1.00 0.00 C ATOM 117 CG PRO A 7 -11.948 7.651 -10.943 1.00 0.00 C ATOM 118 CD PRO A 7 -11.478 6.475 -11.745 1.00 0.00 C ATOM 0 HA PRO A 7 -10.795 5.381 -8.900 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -12.351 7.778 -8.843 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.646 7.721 -9.243 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -13.018 7.811 -11.074 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -11.448 8.566 -11.261 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -12.047 6.359 -12.667 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.429 6.569 -12.027 1.00 0.00 H new ATOM 126 N MET A 8 -12.615 4.705 -7.500 1.00 0.00 N ATOM 127 CA MET A 8 -13.671 4.131 -6.686 1.00 0.00 C ATOM 128 C MET A 8 -13.539 4.623 -5.246 1.00 0.00 C ATOM 129 O MET A 8 -12.537 5.243 -4.898 1.00 0.00 O ATOM 130 CB MET A 8 -13.606 2.602 -6.756 1.00 0.00 C ATOM 131 CG MET A 8 -14.876 1.916 -6.288 1.00 0.00 C ATOM 132 SD MET A 8 -16.331 2.459 -7.204 1.00 0.00 S ATOM 133 CE MET A 8 -17.590 1.416 -6.476 1.00 0.00 C ATOM 0 H MET A 8 -11.677 4.577 -7.121 1.00 0.00 H new ATOM 0 HA MET A 8 -14.641 4.449 -7.067 1.00 0.00 H new ATOM 0 HB2 MET A 8 -13.399 2.303 -7.783 1.00 0.00 H new ATOM 0 HB3 MET A 8 -12.771 2.254 -6.148 1.00 0.00 H new ATOM 0 HG2 MET A 8 -14.764 0.837 -6.397 1.00 0.00 H new ATOM 0 HG3 MET A 8 -15.023 2.116 -5.227 1.00 0.00 H new ATOM 0 HE1 MET A 8 -18.410 1.289 -7.182 1.00 0.00 H new ATOM 0 HE2 MET A 8 -17.162 0.442 -6.237 1.00 0.00 H new ATOM 0 HE3 MET A 8 -17.965 1.881 -5.564 1.00 0.00 H new ATOM 143 N ASN A 9 -14.558 4.371 -4.430 1.00 0.00 N ATOM 144 CA ASN A 9 -14.577 4.824 -3.041 1.00 0.00 C ATOM 145 C ASN A 9 -13.390 4.282 -2.245 1.00 0.00 C ATOM 146 O ASN A 9 -12.783 3.269 -2.609 1.00 0.00 O ATOM 147 CB ASN A 9 -15.900 4.428 -2.371 1.00 0.00 C ATOM 148 CG ASN A 9 -16.165 2.935 -2.420 1.00 0.00 C ATOM 149 OD1 ASN A 9 -16.619 2.411 -3.435 1.00 0.00 O ATOM 150 ND2 ASN A 9 -15.924 2.249 -1.314 1.00 0.00 N ATOM 0 H ASN A 9 -15.389 3.850 -4.709 1.00 0.00 H new ATOM 0 HA ASN A 9 -14.492 5.911 -3.049 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -15.887 4.755 -1.331 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -16.720 4.953 -2.860 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -16.115 1.248 -1.283 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -15.547 2.722 -0.493 1.00 0.00 H new ATOM 157 N ALA A 10 -13.092 4.975 -1.147 1.00 0.00 N ATOM 158 CA ALA A 10 -11.923 4.711 -0.302 1.00 0.00 C ATOM 159 C ALA A 10 -11.710 3.236 0.048 1.00 0.00 C ATOM 160 O ALA A 10 -10.568 2.800 0.184 1.00 0.00 O ATOM 161 CB ALA A 10 -12.038 5.520 0.979 1.00 0.00 C ATOM 0 H ALA A 10 -13.665 5.750 -0.812 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.054 5.008 -0.889 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.171 5.327 1.610 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.081 6.582 0.736 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -12.945 5.233 1.511 1.00 0.00 H new ATOM 167 N PHE A 11 -12.786 2.469 0.200 1.00 0.00 N ATOM 168 CA PHE A 11 -12.655 1.052 0.549 1.00 0.00 C ATOM 169 C PHE A 11 -11.864 0.307 -0.520 1.00 0.00 C ATOM 170 O PHE A 11 -10.932 -0.436 -0.214 1.00 0.00 O ATOM 171 CB PHE A 11 -14.024 0.391 0.741 1.00 0.00 C ATOM 172 CG PHE A 11 -13.932 -1.032 1.231 1.00 0.00 C ATOM 173 CD1 PHE A 11 -13.724 -1.298 2.576 1.00 0.00 C ATOM 174 CD2 PHE A 11 -14.040 -2.100 0.352 1.00 0.00 C ATOM 175 CE1 PHE A 11 -13.622 -2.598 3.035 1.00 0.00 C ATOM 176 CE2 PHE A 11 -13.941 -3.404 0.807 1.00 0.00 C ATOM 177 CZ PHE A 11 -13.732 -3.652 2.151 1.00 0.00 C ATOM 0 H PHE A 11 -13.746 2.795 0.090 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.116 0.997 1.495 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.607 0.977 1.452 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -14.565 0.409 -0.205 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.641 -0.478 3.274 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -14.203 -1.912 -0.699 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.456 -2.789 4.085 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.027 -4.227 0.113 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.655 -4.668 2.508 1.00 0.00 H new ATOM 187 N MET A 12 -12.231 0.526 -1.776 1.00 0.00 N ATOM 188 CA MET A 12 -11.527 -0.090 -2.887 1.00 0.00 C ATOM 189 C MET A 12 -10.119 0.474 -2.991 1.00 0.00 C ATOM 190 O MET A 12 -9.158 -0.264 -3.222 1.00 0.00 O ATOM 191 CB MET A 12 -12.282 0.132 -4.200 1.00 0.00 C ATOM 192 CG MET A 12 -13.458 -0.811 -4.394 1.00 0.00 C ATOM 193 SD MET A 12 -12.932 -2.528 -4.576 1.00 0.00 S ATOM 194 CE MET A 12 -14.519 -3.351 -4.724 1.00 0.00 C ATOM 0 H MET A 12 -13.011 1.125 -2.048 1.00 0.00 H new ATOM 0 HA MET A 12 -11.468 -1.163 -2.703 1.00 0.00 H new ATOM 0 HB2 MET A 12 -12.643 1.160 -4.232 1.00 0.00 H new ATOM 0 HB3 MET A 12 -11.589 0.011 -5.033 1.00 0.00 H new ATOM 0 HG2 MET A 12 -14.133 -0.728 -3.542 1.00 0.00 H new ATOM 0 HG3 MET A 12 -14.021 -0.510 -5.277 1.00 0.00 H new ATOM 0 HE1 MET A 12 -14.363 -4.423 -4.843 1.00 0.00 H new ATOM 0 HE2 MET A 12 -15.109 -3.168 -3.826 1.00 0.00 H new ATOM 0 HE3 MET A 12 -15.051 -2.963 -5.593 1.00 0.00 H new ATOM 204 N VAL A 13 -10.017 1.783 -2.793 1.00 0.00 N ATOM 205 CA VAL A 13 -8.745 2.489 -2.850 1.00 0.00 C ATOM 206 C VAL A 13 -7.729 1.835 -1.940 1.00 0.00 C ATOM 207 O VAL A 13 -6.650 1.446 -2.376 1.00 0.00 O ATOM 208 CB VAL A 13 -8.892 3.964 -2.422 1.00 0.00 C ATOM 209 CG1 VAL A 13 -7.550 4.676 -2.486 1.00 0.00 C ATOM 210 CG2 VAL A 13 -9.912 4.673 -3.293 1.00 0.00 C ATOM 0 H VAL A 13 -10.815 2.384 -2.588 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.410 2.445 -3.886 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.245 3.988 -1.391 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.674 5.715 -2.181 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -6.844 4.183 -1.817 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.168 4.641 -3.506 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.002 5.712 -2.976 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.589 4.638 -4.333 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.879 4.179 -3.196 1.00 0.00 H new ATOM 220 N TRP A 14 -8.090 1.699 -0.679 1.00 0.00 N ATOM 221 CA TRP A 14 -7.188 1.144 0.304 1.00 0.00 C ATOM 222 C TRP A 14 -6.964 -0.338 0.052 1.00 0.00 C ATOM 223 O TRP A 14 -5.917 -0.870 0.373 1.00 0.00 O ATOM 224 CB TRP A 14 -7.736 1.363 1.706 1.00 0.00 C ATOM 225 CG TRP A 14 -6.669 1.458 2.753 1.00 0.00 C ATOM 226 CD1 TRP A 14 -5.579 2.281 2.737 1.00 0.00 C ATOM 227 CD2 TRP A 14 -6.605 0.734 3.986 1.00 0.00 C ATOM 228 NE1 TRP A 14 -4.834 2.099 3.875 1.00 0.00 N ATOM 229 CE2 TRP A 14 -5.444 1.156 4.660 1.00 0.00 C ATOM 230 CE3 TRP A 14 -7.415 -0.230 4.587 1.00 0.00 C ATOM 231 CZ2 TRP A 14 -5.073 0.645 5.900 1.00 0.00 C ATOM 232 CZ3 TRP A 14 -7.046 -0.737 5.817 1.00 0.00 C ATOM 233 CH2 TRP A 14 -5.887 -0.299 6.460 1.00 0.00 C ATOM 0 H TRP A 14 -9.004 1.967 -0.313 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.230 1.656 0.217 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -8.329 2.278 1.718 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.409 0.543 1.957 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.339 2.974 1.944 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -3.967 2.587 4.100 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.315 -0.574 4.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -4.177 0.981 6.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -7.665 -1.485 6.290 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -5.628 -0.716 7.422 1.00 0.00 H new ATOM 244 N SER A 15 -7.936 -1.006 -0.541 1.00 0.00 N ATOM 245 CA SER A 15 -7.797 -2.426 -0.783 1.00 0.00 C ATOM 246 C SER A 15 -6.680 -2.673 -1.791 1.00 0.00 C ATOM 247 O SER A 15 -5.671 -3.318 -1.484 1.00 0.00 O ATOM 248 CB SER A 15 -9.122 -3.009 -1.281 1.00 0.00 C ATOM 249 OG SER A 15 -9.035 -4.411 -1.460 1.00 0.00 O ATOM 0 H SER A 15 -8.814 -0.596 -0.858 1.00 0.00 H new ATOM 0 HA SER A 15 -7.536 -2.925 0.150 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.913 -2.780 -0.567 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.397 -2.537 -2.224 1.00 0.00 H new ATOM 0 HG SER A 15 -9.896 -4.754 -1.777 1.00 0.00 H new ATOM 255 N ARG A 16 -6.825 -2.102 -2.976 1.00 0.00 N ATOM 256 CA ARG A 16 -5.852 -2.325 -4.033 1.00 0.00 C ATOM 257 C ARG A 16 -4.605 -1.465 -3.831 1.00 0.00 C ATOM 258 O ARG A 16 -3.484 -1.917 -4.065 1.00 0.00 O ATOM 259 CB ARG A 16 -6.488 -2.085 -5.407 1.00 0.00 C ATOM 260 CG ARG A 16 -7.070 -0.694 -5.604 1.00 0.00 C ATOM 261 CD ARG A 16 -8.047 -0.670 -6.768 1.00 0.00 C ATOM 262 NE ARG A 16 -9.229 -1.491 -6.494 1.00 0.00 N ATOM 263 CZ ARG A 16 -9.733 -2.392 -7.342 1.00 0.00 C ATOM 264 NH1 ARG A 16 -9.140 -2.609 -8.510 1.00 0.00 N ATOM 265 NH2 ARG A 16 -10.820 -3.083 -7.013 1.00 0.00 N ATOM 0 H ARG A 16 -7.598 -1.487 -3.229 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.532 -3.366 -3.989 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.736 -2.262 -6.176 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -7.279 -2.820 -5.560 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.577 -0.376 -4.693 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.265 0.018 -5.786 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.354 0.357 -6.966 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.551 -1.033 -7.668 1.00 0.00 H new ATOM 0 HE ARG A 16 -9.698 -1.367 -5.597 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.300 -2.088 -8.760 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -9.525 -3.297 -9.157 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -11.271 -2.926 -6.112 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -11.203 -3.770 -7.662 1.00 0.00 H new ATOM 279 N GLY A 17 -4.804 -0.243 -3.353 1.00 0.00 N ATOM 280 CA GLY A 17 -3.704 0.682 -3.191 1.00 0.00 C ATOM 281 C GLY A 17 -2.807 0.326 -2.023 1.00 0.00 C ATOM 282 O GLY A 17 -1.588 0.233 -2.178 1.00 0.00 O ATOM 0 H GLY A 17 -5.714 0.123 -3.074 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.112 0.700 -4.106 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.099 1.688 -3.047 1.00 0.00 H new ATOM 286 N GLN A 18 -3.405 0.110 -0.855 1.00 0.00 N ATOM 287 CA GLN A 18 -2.633 -0.194 0.344 1.00 0.00 C ATOM 288 C GLN A 18 -1.948 -1.543 0.206 1.00 0.00 C ATOM 289 O GLN A 18 -0.799 -1.691 0.601 1.00 0.00 O ATOM 290 CB GLN A 18 -3.511 -0.183 1.595 1.00 0.00 C ATOM 291 CG GLN A 18 -2.750 -0.364 2.905 1.00 0.00 C ATOM 292 CD GLN A 18 -1.815 0.791 3.222 1.00 0.00 C ATOM 293 OE1 GLN A 18 -2.040 1.929 2.812 1.00 0.00 O ATOM 294 NE2 GLN A 18 -0.770 0.511 3.980 1.00 0.00 N ATOM 0 H GLN A 18 -4.415 0.140 -0.714 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.877 0.584 0.454 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.055 0.761 1.633 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.254 -0.976 1.509 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.465 -0.477 3.720 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.172 -1.287 2.857 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.615 -0.444 4.302 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.118 1.250 4.243 1.00 0.00 H new ATOM 303 N ARG A 19 -2.640 -2.524 -0.375 1.00 0.00 N ATOM 304 CA ARG A 19 -2.043 -3.838 -0.578 1.00 0.00 C ATOM 305 C ARG A 19 -0.823 -3.733 -1.499 1.00 0.00 C ATOM 306 O ARG A 19 0.166 -4.450 -1.325 1.00 0.00 O ATOM 307 CB ARG A 19 -3.076 -4.811 -1.150 1.00 0.00 C ATOM 308 CG ARG A 19 -2.585 -6.246 -1.230 1.00 0.00 C ATOM 309 CD ARG A 19 -3.728 -7.219 -1.483 1.00 0.00 C ATOM 310 NE ARG A 19 -4.435 -6.941 -2.735 1.00 0.00 N ATOM 311 CZ ARG A 19 -4.942 -7.892 -3.521 1.00 0.00 C ATOM 312 NH1 ARG A 19 -4.818 -9.168 -3.183 1.00 0.00 N ATOM 313 NH2 ARG A 19 -5.581 -7.570 -4.641 1.00 0.00 N ATOM 0 H ARG A 19 -3.600 -2.433 -0.708 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.710 -4.223 0.386 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.974 -4.778 -0.533 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.362 -4.478 -2.148 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.848 -6.335 -2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.081 -6.511 -0.300 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.336 -8.236 -1.509 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.433 -7.170 -0.653 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.546 -5.968 -3.021 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.335 -9.423 -2.322 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.206 -9.895 -3.784 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.686 -6.590 -4.904 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.966 -8.303 -5.237 1.00 0.00 H new ATOM 327 N ARG A 20 -0.892 -2.820 -2.464 1.00 0.00 N ATOM 328 CA ARG A 20 0.230 -2.565 -3.361 1.00 0.00 C ATOM 329 C ARG A 20 1.364 -1.847 -2.627 1.00 0.00 C ATOM 330 O ARG A 20 2.515 -2.292 -2.652 1.00 0.00 O ATOM 331 CB ARG A 20 -0.224 -1.730 -4.567 1.00 0.00 C ATOM 332 CG ARG A 20 0.911 -1.345 -5.506 1.00 0.00 C ATOM 333 CD ARG A 20 1.454 -2.549 -6.261 1.00 0.00 C ATOM 334 NE ARG A 20 0.586 -2.943 -7.370 1.00 0.00 N ATOM 335 CZ ARG A 20 0.961 -3.761 -8.350 1.00 0.00 C ATOM 336 NH1 ARG A 20 2.142 -4.364 -8.305 1.00 0.00 N ATOM 337 NH2 ARG A 20 0.137 -4.003 -9.360 1.00 0.00 N ATOM 0 H ARG A 20 -1.714 -2.244 -2.645 1.00 0.00 H new ATOM 0 HA ARG A 20 0.601 -3.527 -3.716 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.972 -2.292 -5.126 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.710 -0.823 -4.208 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.557 -0.599 -6.218 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.715 -0.882 -4.934 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.448 -2.317 -6.644 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.565 -3.387 -5.573 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.363 -2.569 -7.394 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.768 -4.202 -7.516 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.424 -4.990 -9.059 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.783 -3.562 -9.385 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.423 -4.630 -10.112 1.00 0.00 H new ATOM 351 N LYS A 21 1.050 -0.733 -1.969 1.00 0.00 N ATOM 352 CA LYS A 21 2.079 0.051 -1.296 1.00 0.00 C ATOM 353 C LYS A 21 2.682 -0.715 -0.118 1.00 0.00 C ATOM 354 O LYS A 21 3.860 -0.562 0.177 1.00 0.00 O ATOM 355 CB LYS A 21 1.536 1.418 -0.857 1.00 0.00 C ATOM 356 CG LYS A 21 0.398 1.356 0.148 1.00 0.00 C ATOM 357 CD LYS A 21 -0.309 2.700 0.279 1.00 0.00 C ATOM 358 CE LYS A 21 0.613 3.784 0.817 1.00 0.00 C ATOM 359 NZ LYS A 21 1.056 3.506 2.209 1.00 0.00 N ATOM 0 H LYS A 21 0.105 -0.358 -1.889 1.00 0.00 H new ATOM 0 HA LYS A 21 2.880 0.229 -2.013 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.353 1.997 -0.425 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.194 1.958 -1.740 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.319 0.595 -0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.786 1.052 1.120 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.694 3.003 -0.695 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.168 2.594 0.942 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.486 3.870 0.170 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.098 4.744 0.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.109 4.398 2.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.375 2.869 2.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.994 3.057 2.192 1.00 0.00 H new ATOM 373 N MET A 22 1.886 -1.564 0.527 1.00 0.00 N ATOM 374 CA MET A 22 2.391 -2.401 1.613 1.00 0.00 C ATOM 375 C MET A 22 3.376 -3.425 1.087 1.00 0.00 C ATOM 376 O MET A 22 4.379 -3.706 1.732 1.00 0.00 O ATOM 377 CB MET A 22 1.261 -3.113 2.360 1.00 0.00 C ATOM 378 CG MET A 22 0.573 -2.238 3.389 1.00 0.00 C ATOM 379 SD MET A 22 -0.694 -3.114 4.325 1.00 0.00 S ATOM 380 CE MET A 22 0.286 -4.388 5.114 1.00 0.00 C ATOM 0 H MET A 22 0.896 -1.691 0.319 1.00 0.00 H new ATOM 0 HA MET A 22 2.897 -1.738 2.315 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.522 -3.462 1.639 1.00 0.00 H new ATOM 0 HB3 MET A 22 1.664 -3.996 2.856 1.00 0.00 H new ATOM 0 HG2 MET A 22 1.319 -1.843 4.079 1.00 0.00 H new ATOM 0 HG3 MET A 22 0.120 -1.383 2.886 1.00 0.00 H new ATOM 0 HE1 MET A 22 -0.328 -4.924 5.837 1.00 0.00 H new ATOM 0 HE2 MET A 22 0.651 -5.086 4.360 1.00 0.00 H new ATOM 0 HE3 MET A 22 1.133 -3.931 5.626 1.00 0.00 H new ATOM 390 N ALA A 23 3.096 -3.975 -0.089 1.00 0.00 N ATOM 391 CA ALA A 23 4.009 -4.923 -0.714 1.00 0.00 C ATOM 392 C ALA A 23 5.366 -4.271 -0.957 1.00 0.00 C ATOM 393 O ALA A 23 6.401 -4.934 -0.948 1.00 0.00 O ATOM 394 CB ALA A 23 3.425 -5.452 -2.016 1.00 0.00 C ATOM 0 H ALA A 23 2.250 -3.782 -0.625 1.00 0.00 H new ATOM 0 HA ALA A 23 4.148 -5.766 -0.038 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.122 -6.158 -2.467 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.479 -5.955 -1.813 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.255 -4.622 -2.702 1.00 0.00 H new ATOM 400 N GLN A 24 5.350 -2.963 -1.172 1.00 0.00 N ATOM 401 CA GLN A 24 6.580 -2.195 -1.325 1.00 0.00 C ATOM 402 C GLN A 24 7.179 -1.824 0.038 1.00 0.00 C ATOM 403 O GLN A 24 8.377 -1.993 0.262 1.00 0.00 O ATOM 404 CB GLN A 24 6.309 -0.929 -2.142 1.00 0.00 C ATOM 405 CG GLN A 24 5.859 -1.213 -3.567 1.00 0.00 C ATOM 406 CD GLN A 24 5.295 0.014 -4.255 1.00 0.00 C ATOM 407 OE1 GLN A 24 3.992 0.207 -4.131 1.00 0.00 O flip ATOM 408 NE2 GLN A 24 6.019 0.777 -4.896 1.00 0.00 N flip ATOM 0 H GLN A 24 4.497 -2.409 -1.245 1.00 0.00 H new ATOM 0 HA GLN A 24 7.303 -2.817 -1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.544 -0.338 -1.639 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.214 -0.322 -2.169 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.704 -1.592 -4.142 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.103 -1.998 -3.556 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.020 0.592 -4.967 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.618 1.594 -5.356 1.00 0.00 H new ATOM 417 N GLU A 25 6.341 -1.318 0.940 1.00 0.00 N ATOM 418 CA GLU A 25 6.793 -0.866 2.261 1.00 0.00 C ATOM 419 C GLU A 25 7.279 -2.024 3.133 1.00 0.00 C ATOM 420 O GLU A 25 8.301 -1.913 3.812 1.00 0.00 O ATOM 421 CB GLU A 25 5.665 -0.126 2.987 1.00 0.00 C ATOM 422 CG GLU A 25 5.287 1.203 2.355 1.00 0.00 C ATOM 423 CD GLU A 25 4.154 1.896 3.090 1.00 0.00 C ATOM 424 OE1 GLU A 25 4.419 2.557 4.118 1.00 0.00 O ATOM 425 OE2 GLU A 25 2.993 1.792 2.638 1.00 0.00 O ATOM 0 H GLU A 25 5.339 -1.209 0.782 1.00 0.00 H new ATOM 0 HA GLU A 25 7.633 -0.192 2.094 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.784 -0.767 3.015 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.965 0.048 4.020 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.160 1.856 2.341 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.996 1.038 1.318 1.00 0.00 H new ATOM 432 N ASN A 26 6.549 -3.130 3.112 1.00 0.00 N ATOM 433 CA ASN A 26 6.851 -4.274 3.967 1.00 0.00 C ATOM 434 C ASN A 26 6.301 -5.566 3.358 1.00 0.00 C ATOM 435 O ASN A 26 5.180 -5.987 3.636 1.00 0.00 O ATOM 436 CB ASN A 26 6.355 -4.062 5.419 1.00 0.00 C ATOM 437 CG ASN A 26 4.848 -3.845 5.582 1.00 0.00 C ATOM 438 OD1 ASN A 26 4.197 -3.272 4.587 1.00 0.00 O flip ATOM 439 ND2 ASN A 26 4.278 -4.181 6.616 1.00 0.00 N flip ATOM 0 H ASN A 26 5.737 -3.262 2.508 1.00 0.00 H new ATOM 0 HA ASN A 26 7.936 -4.367 4.024 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.645 -4.929 6.012 1.00 0.00 H new ATOM 0 HB3 ASN A 26 6.875 -3.201 5.839 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.806 -4.622 7.369 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.277 -4.019 6.722 1.00 0.00 H new ATOM 446 N PRO A 27 7.107 -6.192 2.482 1.00 0.00 N ATOM 447 CA PRO A 27 6.731 -7.405 1.725 1.00 0.00 C ATOM 448 C PRO A 27 6.493 -8.629 2.607 1.00 0.00 C ATOM 449 O PRO A 27 6.176 -9.711 2.109 1.00 0.00 O ATOM 450 CB PRO A 27 7.935 -7.651 0.803 1.00 0.00 C ATOM 451 CG PRO A 27 8.704 -6.374 0.804 1.00 0.00 C ATOM 452 CD PRO A 27 8.477 -5.762 2.152 1.00 0.00 C ATOM 0 HA PRO A 27 5.787 -7.254 1.201 1.00 0.00 H new ATOM 0 HB2 PRO A 27 8.546 -8.477 1.167 1.00 0.00 H new ATOM 0 HB3 PRO A 27 7.611 -7.913 -0.204 1.00 0.00 H new ATOM 0 HG2 PRO A 27 9.765 -6.556 0.631 1.00 0.00 H new ATOM 0 HG3 PRO A 27 8.361 -5.710 0.010 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.200 -6.119 2.885 1.00 0.00 H new ATOM 0 HD3 PRO A 27 8.563 -4.676 2.122 1.00 0.00 H new ATOM 460 N LYS A 28 6.664 -8.462 3.908 1.00 0.00 N ATOM 461 CA LYS A 28 6.578 -9.575 4.840 1.00 0.00 C ATOM 462 C LYS A 28 5.135 -10.029 5.037 1.00 0.00 C ATOM 463 O LYS A 28 4.885 -11.122 5.543 1.00 0.00 O ATOM 464 CB LYS A 28 7.197 -9.180 6.182 1.00 0.00 C ATOM 465 CG LYS A 28 8.665 -8.805 6.079 1.00 0.00 C ATOM 466 CD LYS A 28 9.500 -9.980 5.593 1.00 0.00 C ATOM 467 CE LYS A 28 10.942 -9.575 5.326 1.00 0.00 C ATOM 468 NZ LYS A 28 11.768 -10.727 4.874 1.00 0.00 N ATOM 0 H LYS A 28 6.864 -7.562 4.345 1.00 0.00 H new ATOM 0 HA LYS A 28 7.134 -10.412 4.418 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.642 -8.338 6.596 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.089 -10.008 6.882 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.781 -7.965 5.394 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.028 -8.475 7.052 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.478 -10.775 6.338 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.061 -10.385 4.681 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.965 -8.792 4.568 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.374 -9.152 6.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.743 -10.409 4.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.768 -11.464 5.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.371 -11.115 3.994 1.00 0.00 H new ATOM 482 N MET A 29 4.192 -9.194 4.634 1.00 0.00 N ATOM 483 CA MET A 29 2.782 -9.543 4.721 1.00 0.00 C ATOM 484 C MET A 29 2.344 -10.289 3.468 1.00 0.00 C ATOM 485 O MET A 29 2.403 -9.761 2.356 1.00 0.00 O ATOM 486 CB MET A 29 1.926 -8.298 4.938 1.00 0.00 C ATOM 487 CG MET A 29 1.975 -7.763 6.363 1.00 0.00 C ATOM 488 SD MET A 29 3.642 -7.336 6.907 1.00 0.00 S ATOM 489 CE MET A 29 3.327 -6.804 8.587 1.00 0.00 C ATOM 0 H MET A 29 4.376 -8.270 4.243 1.00 0.00 H new ATOM 0 HA MET A 29 2.642 -10.199 5.580 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.257 -7.516 4.254 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.892 -8.529 4.681 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.339 -6.880 6.435 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.560 -8.510 7.039 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.265 -6.508 9.057 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.642 -5.956 8.578 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.882 -7.624 9.151 1.00 0.00 H new ATOM 499 N HIS A 30 1.895 -11.517 3.658 1.00 0.00 N ATOM 500 CA HIS A 30 1.653 -12.425 2.545 1.00 0.00 C ATOM 501 C HIS A 30 0.266 -12.237 1.946 1.00 0.00 C ATOM 502 O HIS A 30 -0.661 -12.974 2.275 1.00 0.00 O ATOM 503 CB HIS A 30 1.824 -13.879 2.990 1.00 0.00 C ATOM 504 CG HIS A 30 3.109 -14.144 3.717 1.00 0.00 C ATOM 505 ND1 HIS A 30 3.170 -14.344 5.078 1.00 0.00 N ATOM 506 CD2 HIS A 30 4.384 -14.228 3.270 1.00 0.00 C ATOM 507 CE1 HIS A 30 4.422 -14.538 5.437 1.00 0.00 C ATOM 508 NE2 HIS A 30 5.179 -14.475 4.358 1.00 0.00 N ATOM 0 H HIS A 30 1.689 -11.912 4.576 1.00 0.00 H new ATOM 0 HA HIS A 30 2.389 -12.189 1.776 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.989 -14.152 3.636 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.773 -14.525 2.114 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.369 -14.342 5.710 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.713 -14.120 2.247 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.770 -14.718 6.443 1.00 0.00 H new ATOM 517 N ASN A 31 0.140 -11.215 1.103 1.00 0.00 N ATOM 518 CA ASN A 31 -1.051 -10.986 0.264 1.00 0.00 C ATOM 519 C ASN A 31 -2.363 -10.981 1.053 1.00 0.00 C ATOM 520 O ASN A 31 -2.843 -9.929 1.473 1.00 0.00 O ATOM 521 CB ASN A 31 -1.139 -12.039 -0.846 1.00 0.00 C ATOM 522 CG ASN A 31 0.041 -12.014 -1.798 1.00 0.00 C ATOM 523 OD1 ASN A 31 0.570 -10.830 -2.073 1.00 0.00 O flip ATOM 524 ND2 ASN A 31 0.461 -13.056 -2.302 1.00 0.00 N flip ATOM 0 H ASN A 31 0.866 -10.510 0.976 1.00 0.00 H new ATOM 0 HA ASN A 31 -0.924 -9.991 -0.163 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.209 -13.028 -0.393 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.057 -11.882 -1.413 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.027 -13.948 -2.065 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.243 -13.027 -2.956 1.00 0.00 H new ATOM 531 N SER A 32 -2.925 -12.168 1.254 1.00 0.00 N ATOM 532 CA SER A 32 -4.212 -12.326 1.910 1.00 0.00 C ATOM 533 C SER A 32 -4.165 -11.818 3.346 1.00 0.00 C ATOM 534 O SER A 32 -5.164 -11.334 3.873 1.00 0.00 O ATOM 535 CB SER A 32 -4.614 -13.798 1.883 1.00 0.00 C ATOM 536 OG SER A 32 -4.480 -14.327 0.572 1.00 0.00 O ATOM 0 H SER A 32 -2.498 -13.048 0.965 1.00 0.00 H new ATOM 0 HA SER A 32 -4.953 -11.733 1.373 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.991 -14.364 2.575 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.645 -13.906 2.221 1.00 0.00 H new ATOM 0 HG SER A 32 -4.740 -15.272 0.572 1.00 0.00 H new ATOM 542 N GLU A 33 -2.993 -11.915 3.968 1.00 0.00 N ATOM 543 CA GLU A 33 -2.804 -11.410 5.324 1.00 0.00 C ATOM 544 C GLU A 33 -3.098 -9.917 5.355 1.00 0.00 C ATOM 545 O GLU A 33 -3.771 -9.419 6.261 1.00 0.00 O ATOM 546 CB GLU A 33 -1.379 -11.675 5.807 1.00 0.00 C ATOM 547 CG GLU A 33 -1.010 -13.147 5.838 1.00 0.00 C ATOM 548 CD GLU A 33 0.451 -13.365 6.164 1.00 0.00 C ATOM 549 OE1 GLU A 33 1.232 -12.399 6.075 1.00 0.00 O ATOM 550 OE2 GLU A 33 0.835 -14.511 6.473 1.00 0.00 O ATOM 0 H GLU A 33 -2.162 -12.338 3.555 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.491 -11.930 5.992 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.680 -11.148 5.157 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.260 -11.258 6.807 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.626 -13.658 6.578 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.235 -13.596 4.871 1.00 0.00 H new ATOM 557 N ILE A 34 -2.610 -9.220 4.334 1.00 0.00 N ATOM 558 CA ILE A 34 -2.888 -7.803 4.160 1.00 0.00 C ATOM 559 C ILE A 34 -4.391 -7.581 4.075 1.00 0.00 C ATOM 560 O ILE A 34 -4.931 -6.669 4.699 1.00 0.00 O ATOM 561 CB ILE A 34 -2.222 -7.253 2.876 1.00 0.00 C ATOM 562 CG1 ILE A 34 -0.711 -7.495 2.911 1.00 0.00 C ATOM 563 CG2 ILE A 34 -2.525 -5.770 2.708 1.00 0.00 C ATOM 564 CD1 ILE A 34 0.012 -7.058 1.652 1.00 0.00 C ATOM 0 H ILE A 34 -2.014 -9.621 3.609 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.477 -7.273 5.019 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.635 -7.785 2.019 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.288 -6.964 3.764 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.527 -8.557 3.074 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.048 -5.402 1.800 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.603 -5.625 2.636 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.141 -5.221 3.568 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.078 -7.263 1.755 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.382 -7.607 0.797 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.139 -5.990 1.498 1.00 0.00 H new ATOM 576 N SER A 35 -5.065 -8.457 3.334 1.00 0.00 N ATOM 577 CA SER A 35 -6.504 -8.348 3.143 1.00 0.00 C ATOM 578 C SER A 35 -7.239 -8.563 4.470 1.00 0.00 C ATOM 579 O SER A 35 -8.288 -7.960 4.720 1.00 0.00 O ATOM 580 CB SER A 35 -6.964 -9.367 2.097 1.00 0.00 C ATOM 581 OG SER A 35 -6.196 -9.248 0.909 1.00 0.00 O ATOM 0 H SER A 35 -4.635 -9.250 2.857 1.00 0.00 H new ATOM 0 HA SER A 35 -6.741 -7.346 2.786 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.868 -10.376 2.498 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.019 -9.213 1.871 1.00 0.00 H new ATOM 0 HG SER A 35 -6.503 -9.908 0.253 1.00 0.00 H new ATOM 587 N LYS A 36 -6.661 -9.398 5.330 1.00 0.00 N ATOM 588 CA LYS A 36 -7.239 -9.670 6.640 1.00 0.00 C ATOM 589 C LYS A 36 -7.122 -8.448 7.532 1.00 0.00 C ATOM 590 O LYS A 36 -8.089 -8.050 8.188 1.00 0.00 O ATOM 591 CB LYS A 36 -6.547 -10.863 7.303 1.00 0.00 C ATOM 592 CG LYS A 36 -6.954 -12.207 6.726 1.00 0.00 C ATOM 593 CD LYS A 36 -8.416 -12.535 7.018 1.00 0.00 C ATOM 594 CE LYS A 36 -8.651 -12.902 8.482 1.00 0.00 C ATOM 595 NZ LYS A 36 -8.607 -11.724 9.396 1.00 0.00 N ATOM 0 H LYS A 36 -5.792 -9.898 5.141 1.00 0.00 H new ATOM 0 HA LYS A 36 -8.293 -9.912 6.501 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.468 -10.747 7.202 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.770 -10.854 8.370 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.792 -12.203 5.648 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.317 -12.988 7.142 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.037 -11.678 6.757 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.733 -13.363 6.384 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.620 -13.391 8.576 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.897 -13.625 8.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.403 -11.773 10.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -7.711 -11.728 9.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.676 -10.849 8.838 1.00 0.00 H new ATOM 609 N ARG A 37 -5.935 -7.852 7.545 1.00 0.00 N ATOM 610 CA ARG A 37 -5.706 -6.652 8.330 1.00 0.00 C ATOM 611 C ARG A 37 -6.613 -5.529 7.866 1.00 0.00 C ATOM 612 O ARG A 37 -7.322 -4.945 8.669 1.00 0.00 O ATOM 613 CB ARG A 37 -4.248 -6.196 8.264 1.00 0.00 C ATOM 614 CG ARG A 37 -3.326 -6.951 9.204 1.00 0.00 C ATOM 615 CD ARG A 37 -2.120 -6.103 9.564 1.00 0.00 C ATOM 616 NE ARG A 37 -2.523 -4.823 10.148 1.00 0.00 N ATOM 617 CZ ARG A 37 -1.748 -3.740 10.188 1.00 0.00 C ATOM 618 NH1 ARG A 37 -0.508 -3.790 9.717 1.00 0.00 N ATOM 619 NH2 ARG A 37 -2.216 -2.606 10.697 1.00 0.00 N ATOM 0 H ARG A 37 -5.123 -8.180 7.023 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.936 -6.899 9.366 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.886 -6.314 7.243 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.199 -5.133 8.498 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.867 -7.227 10.109 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.998 -7.878 8.734 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.490 -6.644 10.270 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.519 -5.925 8.672 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.458 -4.756 10.550 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.147 -4.659 9.323 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.083 -2.960 9.749 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.169 -2.564 11.058 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -1.622 -1.777 10.727 1.00 0.00 H new ATOM 633 N LEU A 38 -6.607 -5.261 6.565 1.00 0.00 N ATOM 634 CA LEU A 38 -7.380 -4.159 5.994 1.00 0.00 C ATOM 635 C LEU A 38 -8.843 -4.193 6.436 1.00 0.00 C ATOM 636 O LEU A 38 -9.400 -3.165 6.823 1.00 0.00 O ATOM 637 CB LEU A 38 -7.285 -4.178 4.468 1.00 0.00 C ATOM 638 CG LEU A 38 -6.179 -3.296 3.868 1.00 0.00 C ATOM 639 CD1 LEU A 38 -4.824 -3.605 4.484 1.00 0.00 C ATOM 640 CD2 LEU A 38 -6.126 -3.471 2.358 1.00 0.00 C ATOM 0 H LEU A 38 -6.072 -5.795 5.880 1.00 0.00 H new ATOM 0 HA LEU A 38 -6.949 -3.231 6.369 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -7.123 -5.206 4.143 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.243 -3.861 4.057 1.00 0.00 H new ATOM 0 HG LEU A 38 -6.419 -2.258 4.097 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.066 -2.963 4.036 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.863 -3.425 5.558 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.570 -4.649 4.300 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.338 -2.840 1.946 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -5.918 -4.514 2.120 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -7.084 -3.184 1.925 1.00 0.00 H new ATOM 652 N GLY A 39 -9.457 -5.373 6.392 1.00 0.00 N ATOM 653 CA GLY A 39 -10.832 -5.510 6.838 1.00 0.00 C ATOM 654 C GLY A 39 -10.984 -5.222 8.322 1.00 0.00 C ATOM 655 O GLY A 39 -11.924 -4.541 8.741 1.00 0.00 O ATOM 0 H GLY A 39 -9.027 -6.235 6.056 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.466 -4.829 6.270 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.182 -6.521 6.628 1.00 0.00 H new ATOM 659 N ALA A 40 -10.045 -5.723 9.113 1.00 0.00 N ATOM 660 CA ALA A 40 -10.085 -5.542 10.558 1.00 0.00 C ATOM 661 C ALA A 40 -9.797 -4.096 10.939 1.00 0.00 C ATOM 662 O ALA A 40 -10.305 -3.597 11.946 1.00 0.00 O ATOM 663 CB ALA A 40 -9.098 -6.475 11.240 1.00 0.00 C ATOM 0 H ALA A 40 -9.245 -6.259 8.778 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.091 -5.788 10.898 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.142 -6.326 12.319 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.353 -7.509 11.006 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.090 -6.261 10.885 1.00 0.00 H new ATOM 669 N GLU A 41 -8.982 -3.421 10.135 1.00 0.00 N ATOM 670 CA GLU A 41 -8.674 -2.018 10.377 1.00 0.00 C ATOM 671 C GLU A 41 -9.894 -1.168 10.047 1.00 0.00 C ATOM 672 O GLU A 41 -10.228 -0.238 10.778 1.00 0.00 O ATOM 673 CB GLU A 41 -7.473 -1.550 9.545 1.00 0.00 C ATOM 674 CG GLU A 41 -6.230 -2.422 9.678 1.00 0.00 C ATOM 675 CD GLU A 41 -5.704 -2.516 11.095 1.00 0.00 C ATOM 676 OE1 GLU A 41 -6.225 -3.338 11.873 1.00 0.00 O ATOM 677 OE2 GLU A 41 -4.746 -1.789 11.427 1.00 0.00 O ATOM 0 H GLU A 41 -8.526 -3.821 9.315 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.413 -1.904 11.429 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.766 -1.516 8.496 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.219 -0.531 9.839 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.460 -3.425 9.317 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.446 -2.023 9.034 1.00 0.00 H new ATOM 684 N TRP A 42 -10.571 -1.519 8.952 1.00 0.00 N ATOM 685 CA TRP A 42 -11.778 -0.813 8.526 1.00 0.00 C ATOM 686 C TRP A 42 -12.877 -0.898 9.579 1.00 0.00 C ATOM 687 O TRP A 42 -13.694 0.015 9.704 1.00 0.00 O ATOM 688 CB TRP A 42 -12.288 -1.361 7.189 1.00 0.00 C ATOM 689 CG TRP A 42 -11.880 -0.526 6.017 1.00 0.00 C ATOM 690 CD1 TRP A 42 -10.745 -0.650 5.270 1.00 0.00 C ATOM 691 CD2 TRP A 42 -12.614 0.571 5.457 1.00 0.00 C ATOM 692 NE1 TRP A 42 -10.724 0.305 4.282 1.00 0.00 N ATOM 693 CE2 TRP A 42 -11.861 1.067 4.377 1.00 0.00 C ATOM 694 CE3 TRP A 42 -13.834 1.183 5.766 1.00 0.00 C ATOM 695 CZ2 TRP A 42 -12.291 2.147 3.606 1.00 0.00 C ATOM 696 CZ3 TRP A 42 -14.258 2.254 5.000 1.00 0.00 C ATOM 697 CH2 TRP A 42 -13.488 2.724 3.932 1.00 0.00 C ATOM 0 H TRP A 42 -10.301 -2.291 8.343 1.00 0.00 H new ATOM 0 HA TRP A 42 -11.511 0.236 8.398 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.913 -2.375 7.053 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -13.376 -1.425 7.221 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -9.976 -1.390 5.432 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -9.984 0.427 3.591 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -14.435 0.825 6.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -11.700 2.515 2.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -15.198 2.734 5.230 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -13.846 3.561 3.351 1.00 0.00 H new ATOM 708 N LYS A 43 -12.885 -1.987 10.343 1.00 0.00 N ATOM 709 CA LYS A 43 -13.852 -2.154 11.421 1.00 0.00 C ATOM 710 C LYS A 43 -13.694 -1.080 12.498 1.00 0.00 C ATOM 711 O LYS A 43 -14.653 -0.736 13.192 1.00 0.00 O ATOM 712 CB LYS A 43 -13.735 -3.534 12.037 1.00 0.00 C ATOM 713 CG LYS A 43 -14.304 -4.606 11.135 1.00 0.00 C ATOM 714 CD LYS A 43 -14.662 -5.846 11.916 1.00 0.00 C ATOM 715 CE LYS A 43 -15.731 -5.563 12.960 1.00 0.00 C ATOM 716 NZ LYS A 43 -16.121 -6.782 13.717 1.00 0.00 N ATOM 0 H LYS A 43 -12.234 -2.765 10.235 1.00 0.00 H new ATOM 0 HA LYS A 43 -14.845 -2.044 10.984 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -12.687 -3.752 12.243 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -14.258 -3.550 12.993 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -15.190 -4.225 10.628 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -13.578 -4.857 10.362 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -15.016 -6.617 11.232 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -13.770 -6.238 12.405 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -15.365 -4.808 13.656 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -16.611 -5.145 12.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -16.851 -6.538 14.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -16.496 -7.494 13.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -15.289 -7.168 14.207 1.00 0.00 H new ATOM 730 N LEU A 44 -12.484 -0.551 12.635 1.00 0.00 N ATOM 731 CA LEU A 44 -12.201 0.476 13.635 1.00 0.00 C ATOM 732 C LEU A 44 -11.793 1.780 12.959 1.00 0.00 C ATOM 733 O LEU A 44 -11.233 2.674 13.593 1.00 0.00 O ATOM 734 CB LEU A 44 -11.085 0.025 14.592 1.00 0.00 C ATOM 735 CG LEU A 44 -11.452 -1.079 15.595 1.00 0.00 C ATOM 736 CD1 LEU A 44 -12.762 -0.758 16.295 1.00 0.00 C ATOM 737 CD2 LEU A 44 -11.511 -2.443 14.917 1.00 0.00 C ATOM 0 H LEU A 44 -11.680 -0.816 12.066 1.00 0.00 H new ATOM 0 HA LEU A 44 -13.112 0.636 14.211 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.242 -0.322 13.995 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -10.742 0.895 15.152 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.667 -1.121 16.350 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -13.002 -1.553 17.001 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -12.666 0.186 16.831 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -13.559 -0.676 15.556 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.773 -3.204 15.652 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -12.264 -2.425 14.129 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.538 -2.677 14.484 1.00 0.00 H new ATOM 749 N LEU A 45 -12.089 1.890 11.672 1.00 0.00 N ATOM 750 CA LEU A 45 -11.659 3.037 10.884 1.00 0.00 C ATOM 751 C LEU A 45 -12.670 4.171 10.967 1.00 0.00 C ATOM 752 O LEU A 45 -13.847 3.992 10.650 1.00 0.00 O ATOM 753 CB LEU A 45 -11.472 2.631 9.422 1.00 0.00 C ATOM 754 CG LEU A 45 -10.865 3.702 8.521 1.00 0.00 C ATOM 755 CD1 LEU A 45 -9.394 3.890 8.846 1.00 0.00 C ATOM 756 CD2 LEU A 45 -11.059 3.337 7.058 1.00 0.00 C ATOM 0 H LEU A 45 -12.626 1.198 11.150 1.00 0.00 H new ATOM 0 HA LEU A 45 -10.711 3.386 11.293 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -10.836 1.746 9.386 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.441 2.344 9.015 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.377 4.647 8.703 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.973 4.657 8.196 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -9.288 4.198 9.886 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.864 2.951 8.689 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -10.620 4.111 6.429 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -10.572 2.384 6.853 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -12.124 3.254 6.842 1.00 0.00 H new ATOM 768 N SER A 46 -12.217 5.324 11.423 1.00 0.00 N ATOM 769 CA SER A 46 -13.036 6.522 11.409 1.00 0.00 C ATOM 770 C SER A 46 -12.768 7.313 10.126 1.00 0.00 C ATOM 771 O SER A 46 -11.940 6.913 9.305 1.00 0.00 O ATOM 772 CB SER A 46 -12.745 7.371 12.644 1.00 0.00 C ATOM 773 OG SER A 46 -12.847 6.594 13.826 1.00 0.00 O ATOM 0 H SER A 46 -11.282 5.456 11.809 1.00 0.00 H new ATOM 0 HA SER A 46 -14.089 6.242 11.431 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.745 7.798 12.570 1.00 0.00 H new ATOM 0 HB3 SER A 46 -13.445 8.205 12.690 1.00 0.00 H new ATOM 0 HG SER A 46 -12.655 7.157 14.605 1.00 0.00 H new ATOM 779 N GLU A 47 -13.472 8.421 9.939 1.00 0.00 N ATOM 780 CA GLU A 47 -13.268 9.261 8.763 1.00 0.00 C ATOM 781 C GLU A 47 -11.954 10.040 8.833 1.00 0.00 C ATOM 782 O GLU A 47 -11.411 10.426 7.799 1.00 0.00 O ATOM 783 CB GLU A 47 -14.440 10.229 8.552 1.00 0.00 C ATOM 784 CG GLU A 47 -15.591 9.652 7.737 1.00 0.00 C ATOM 785 CD GLU A 47 -16.453 8.680 8.511 1.00 0.00 C ATOM 786 OE1 GLU A 47 -16.113 7.480 8.553 1.00 0.00 O ATOM 787 OE2 GLU A 47 -17.493 9.110 9.056 1.00 0.00 O ATOM 0 H GLU A 47 -14.187 8.760 10.583 1.00 0.00 H new ATOM 0 HA GLU A 47 -13.215 8.586 7.909 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -14.819 10.539 9.526 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -14.071 11.125 8.053 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -16.215 10.469 7.375 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -15.187 9.147 6.860 1.00 0.00 H new ATOM 794 N THR A 48 -11.438 10.273 10.036 1.00 0.00 N ATOM 795 CA THR A 48 -10.222 11.067 10.188 1.00 0.00 C ATOM 796 C THR A 48 -9.011 10.345 9.583 1.00 0.00 C ATOM 797 O THR A 48 -8.090 10.988 9.074 1.00 0.00 O ATOM 798 CB THR A 48 -9.958 11.469 11.666 1.00 0.00 C ATOM 799 OG1 THR A 48 -8.806 12.317 11.761 1.00 0.00 O ATOM 800 CG2 THR A 48 -9.758 10.262 12.565 1.00 0.00 C ATOM 0 H THR A 48 -11.836 9.929 10.910 1.00 0.00 H new ATOM 0 HA THR A 48 -10.377 11.993 9.634 1.00 0.00 H new ATOM 0 HB THR A 48 -10.845 12.004 12.005 1.00 0.00 H new ATOM 0 HG1 THR A 48 -8.656 12.561 12.698 1.00 0.00 H new ATOM 0 HG21 THR A 48 -9.577 10.595 13.587 1.00 0.00 H new ATOM 0 HG22 THR A 48 -10.651 9.638 12.540 1.00 0.00 H new ATOM 0 HG23 THR A 48 -8.902 9.685 12.215 1.00 0.00 H new ATOM 808 N GLU A 49 -9.022 9.013 9.610 1.00 0.00 N ATOM 809 CA GLU A 49 -7.967 8.235 8.968 1.00 0.00 C ATOM 810 C GLU A 49 -8.278 8.043 7.483 1.00 0.00 C ATOM 811 O GLU A 49 -7.413 7.645 6.711 1.00 0.00 O ATOM 812 CB GLU A 49 -7.786 6.855 9.617 1.00 0.00 C ATOM 813 CG GLU A 49 -7.817 6.848 11.135 1.00 0.00 C ATOM 814 CD GLU A 49 -9.211 6.614 11.675 1.00 0.00 C ATOM 815 OE1 GLU A 49 -10.044 7.528 11.576 1.00 0.00 O ATOM 816 OE2 GLU A 49 -9.484 5.504 12.179 1.00 0.00 O ATOM 0 H GLU A 49 -9.744 8.455 10.066 1.00 0.00 H new ATOM 0 HA GLU A 49 -7.042 8.797 9.092 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -8.570 6.193 9.250 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.835 6.437 9.287 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.149 6.071 11.507 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.439 7.799 11.509 1.00 0.00 H new ATOM 823 N LYS A 50 -9.519 8.323 7.092 1.00 0.00 N ATOM 824 CA LYS A 50 -9.964 8.105 5.715 1.00 0.00 C ATOM 825 C LYS A 50 -9.423 9.156 4.753 1.00 0.00 C ATOM 826 O LYS A 50 -9.501 8.983 3.541 1.00 0.00 O ATOM 827 CB LYS A 50 -11.487 8.078 5.621 1.00 0.00 C ATOM 828 CG LYS A 50 -12.112 6.824 6.198 1.00 0.00 C ATOM 829 CD LYS A 50 -13.613 6.818 5.993 1.00 0.00 C ATOM 830 CE LYS A 50 -14.261 5.625 6.685 1.00 0.00 C ATOM 831 NZ LYS A 50 -15.744 5.674 6.601 1.00 0.00 N ATOM 0 H LYS A 50 -10.237 8.702 7.710 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.563 7.135 5.422 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.890 8.947 6.142 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.779 8.170 4.575 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.674 5.945 5.725 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -11.887 6.759 7.263 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.039 7.743 6.382 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.837 6.788 4.927 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.902 4.702 6.230 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -13.957 5.603 7.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.137 4.748 6.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.105 6.402 7.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.029 5.906 5.628 1.00 0.00 H new ATOM 845 N ARG A 51 -8.889 10.245 5.285 1.00 0.00 N ATOM 846 CA ARG A 51 -8.419 11.345 4.446 1.00 0.00 C ATOM 847 C ARG A 51 -7.358 10.896 3.423 1.00 0.00 C ATOM 848 O ARG A 51 -7.487 11.204 2.233 1.00 0.00 O ATOM 849 CB ARG A 51 -7.889 12.497 5.300 1.00 0.00 C ATOM 850 CG ARG A 51 -8.913 13.044 6.284 1.00 0.00 C ATOM 851 CD ARG A 51 -8.524 14.428 6.781 1.00 0.00 C ATOM 852 NE ARG A 51 -7.171 14.460 7.335 1.00 0.00 N ATOM 853 CZ ARG A 51 -6.219 15.301 6.919 1.00 0.00 C ATOM 854 NH1 ARG A 51 -6.467 16.160 5.933 1.00 0.00 N ATOM 855 NH2 ARG A 51 -5.017 15.280 7.477 1.00 0.00 N ATOM 0 H ARG A 51 -8.769 10.394 6.287 1.00 0.00 H new ATOM 0 HA ARG A 51 -9.281 11.696 3.879 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -7.013 12.157 5.851 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -7.560 13.303 4.644 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -9.891 13.090 5.805 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -9.004 12.364 7.131 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -8.594 15.140 5.958 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -9.234 14.751 7.543 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.941 13.804 8.081 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -7.386 16.178 5.492 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.738 16.800 5.619 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -4.815 14.620 8.228 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -4.294 15.924 7.156 1.00 0.00 H new ATOM 869 N PRO A 52 -6.290 10.175 3.836 1.00 0.00 N ATOM 870 CA PRO A 52 -5.278 9.684 2.892 1.00 0.00 C ATOM 871 C PRO A 52 -5.834 8.669 1.898 1.00 0.00 C ATOM 872 O PRO A 52 -5.299 8.517 0.801 1.00 0.00 O ATOM 873 CB PRO A 52 -4.213 9.041 3.788 1.00 0.00 C ATOM 874 CG PRO A 52 -4.921 8.736 5.059 1.00 0.00 C ATOM 875 CD PRO A 52 -5.947 9.820 5.226 1.00 0.00 C ATOM 0 HA PRO A 52 -4.891 10.493 2.272 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -3.807 8.137 3.334 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -3.375 9.718 3.954 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -5.393 7.754 5.018 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -4.227 8.721 5.899 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.818 9.468 5.779 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -5.546 10.674 5.773 1.00 0.00 H new ATOM 883 N PHE A 53 -6.914 7.990 2.278 1.00 0.00 N ATOM 884 CA PHE A 53 -7.612 7.089 1.362 1.00 0.00 C ATOM 885 C PHE A 53 -8.074 7.868 0.147 1.00 0.00 C ATOM 886 O PHE A 53 -8.070 7.374 -0.977 1.00 0.00 O ATOM 887 CB PHE A 53 -8.855 6.485 2.013 1.00 0.00 C ATOM 888 CG PHE A 53 -8.608 5.488 3.099 1.00 0.00 C ATOM 889 CD1 PHE A 53 -7.877 5.818 4.227 1.00 0.00 C ATOM 890 CD2 PHE A 53 -9.153 4.225 3.000 1.00 0.00 C ATOM 891 CE1 PHE A 53 -7.690 4.897 5.238 1.00 0.00 C ATOM 892 CE2 PHE A 53 -8.967 3.300 4.007 1.00 0.00 C ATOM 893 CZ PHE A 53 -8.236 3.638 5.128 1.00 0.00 C ATOM 0 H PHE A 53 -7.324 8.046 3.210 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.918 6.294 1.090 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.457 7.296 2.422 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.451 6.006 1.236 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.449 6.805 4.317 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -9.730 3.958 2.127 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.117 5.164 6.114 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.393 2.312 3.918 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.093 2.916 5.918 1.00 0.00 H new ATOM 903 N ILE A 54 -8.456 9.106 0.394 1.00 0.00 N ATOM 904 CA ILE A 54 -9.059 9.940 -0.625 1.00 0.00 C ATOM 905 C ILE A 54 -7.965 10.520 -1.518 1.00 0.00 C ATOM 906 O ILE A 54 -8.167 10.750 -2.714 1.00 0.00 O ATOM 907 CB ILE A 54 -9.900 11.068 0.021 1.00 0.00 C ATOM 908 CG1 ILE A 54 -10.923 10.459 0.994 1.00 0.00 C ATOM 909 CG2 ILE A 54 -10.599 11.906 -1.043 1.00 0.00 C ATOM 910 CD1 ILE A 54 -11.943 9.557 0.326 1.00 0.00 C ATOM 0 H ILE A 54 -8.357 9.559 1.302 1.00 0.00 H new ATOM 0 HA ILE A 54 -9.730 9.334 -1.234 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.233 11.728 0.575 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.391 9.889 1.755 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.446 11.265 1.508 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.183 12.691 -0.562 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.854 12.357 -1.698 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.261 11.270 -1.630 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -12.630 9.166 1.077 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -12.503 10.127 -0.416 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -11.431 8.729 -0.164 1.00 0.00 H new ATOM 922 N ASP A 55 -6.794 10.742 -0.929 1.00 0.00 N ATOM 923 CA ASP A 55 -5.655 11.257 -1.676 1.00 0.00 C ATOM 924 C ASP A 55 -5.077 10.177 -2.582 1.00 0.00 C ATOM 925 O ASP A 55 -4.777 10.438 -3.744 1.00 0.00 O ATOM 926 CB ASP A 55 -4.574 11.791 -0.739 1.00 0.00 C ATOM 927 CG ASP A 55 -3.483 12.519 -1.501 1.00 0.00 C ATOM 928 OD1 ASP A 55 -3.773 13.593 -2.071 1.00 0.00 O ATOM 929 OD2 ASP A 55 -2.339 12.023 -1.535 1.00 0.00 O ATOM 0 H ASP A 55 -6.611 10.574 0.060 1.00 0.00 H new ATOM 0 HA ASP A 55 -6.009 12.083 -2.293 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.024 12.467 -0.012 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.137 10.965 -0.178 1.00 0.00 H new ATOM 934 N GLU A 56 -4.940 8.961 -2.054 1.00 0.00 N ATOM 935 CA GLU A 56 -4.515 7.819 -2.862 1.00 0.00 C ATOM 936 C GLU A 56 -5.527 7.553 -3.973 1.00 0.00 C ATOM 937 O GLU A 56 -5.174 7.066 -5.048 1.00 0.00 O ATOM 938 CB GLU A 56 -4.316 6.572 -1.998 1.00 0.00 C ATOM 939 CG GLU A 56 -3.077 6.640 -1.116 1.00 0.00 C ATOM 940 CD GLU A 56 -1.796 6.859 -1.908 1.00 0.00 C ATOM 941 OE1 GLU A 56 -1.455 8.030 -2.181 1.00 0.00 O ATOM 942 OE2 GLU A 56 -1.117 5.864 -2.249 1.00 0.00 O ATOM 0 H GLU A 56 -5.117 8.742 -1.074 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.554 8.062 -3.316 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.194 6.431 -1.368 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.245 5.698 -2.645 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.195 7.449 -0.395 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.992 5.715 -0.546 1.00 0.00 H new ATOM 949 N ALA A 57 -6.794 7.863 -3.701 1.00 0.00 N ATOM 950 CA ALA A 57 -7.827 7.801 -4.727 1.00 0.00 C ATOM 951 C ALA A 57 -7.467 8.721 -5.891 1.00 0.00 C ATOM 952 O ALA A 57 -7.618 8.346 -7.051 1.00 0.00 O ATOM 953 CB ALA A 57 -9.188 8.170 -4.152 1.00 0.00 C ATOM 0 H ALA A 57 -7.126 8.158 -2.783 1.00 0.00 H new ATOM 0 HA ALA A 57 -7.886 6.777 -5.095 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -9.942 8.116 -4.938 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -9.446 7.475 -3.353 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -9.152 9.184 -3.753 1.00 0.00 H new ATOM 959 N LYS A 58 -6.973 9.921 -5.578 1.00 0.00 N ATOM 960 CA LYS A 58 -6.500 10.847 -6.610 1.00 0.00 C ATOM 961 C LYS A 58 -5.337 10.223 -7.367 1.00 0.00 C ATOM 962 O LYS A 58 -5.241 10.334 -8.588 1.00 0.00 O ATOM 963 CB LYS A 58 -6.006 12.164 -6.007 1.00 0.00 C ATOM 964 CG LYS A 58 -6.906 12.775 -4.950 1.00 0.00 C ATOM 965 CD LYS A 58 -6.166 13.883 -4.223 1.00 0.00 C ATOM 966 CE LYS A 58 -6.880 14.325 -2.960 1.00 0.00 C ATOM 967 NZ LYS A 58 -5.984 15.145 -2.101 1.00 0.00 N ATOM 0 H LYS A 58 -6.890 10.273 -4.624 1.00 0.00 H new ATOM 0 HA LYS A 58 -7.342 11.047 -7.272 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -5.022 11.997 -5.569 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -5.878 12.887 -6.813 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -7.809 13.172 -5.413 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -7.221 12.010 -4.241 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -5.163 13.540 -3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -6.051 14.738 -4.890 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -7.767 14.902 -3.222 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -7.221 13.451 -2.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -6.278 15.056 -1.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -5.004 14.811 -2.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -6.042 16.142 -2.391 1.00 0.00 H new ATOM 981 N ARG A 59 -4.451 9.586 -6.611 1.00 0.00 N ATOM 982 CA ARG A 59 -3.259 8.945 -7.153 1.00 0.00 C ATOM 983 C ARG A 59 -3.611 7.926 -8.233 1.00 0.00 C ATOM 984 O ARG A 59 -3.139 8.029 -9.364 1.00 0.00 O ATOM 985 CB ARG A 59 -2.508 8.268 -6.016 1.00 0.00 C ATOM 986 CG ARG A 59 -1.158 7.727 -6.418 1.00 0.00 C ATOM 987 CD ARG A 59 -0.438 7.135 -5.229 1.00 0.00 C ATOM 988 NE ARG A 59 0.885 6.664 -5.597 1.00 0.00 N ATOM 989 CZ ARG A 59 1.644 5.900 -4.815 1.00 0.00 C ATOM 990 NH1 ARG A 59 1.211 5.531 -3.610 1.00 0.00 N ATOM 991 NH2 ARG A 59 2.837 5.498 -5.237 1.00 0.00 N ATOM 0 H ARG A 59 -4.540 9.499 -5.599 1.00 0.00 H new ATOM 0 HA ARG A 59 -2.632 9.706 -7.618 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -2.376 8.982 -5.203 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.116 7.451 -5.627 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.282 6.966 -7.189 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -0.556 8.526 -6.852 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.354 7.884 -4.442 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.021 6.309 -4.822 1.00 0.00 H new ATOM 0 HE ARG A 59 1.255 6.934 -6.508 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.294 5.834 -3.283 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.797 4.945 -3.015 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.171 5.775 -6.160 1.00 0.00 H new ATOM 0 HH22 ARG A 59 3.419 4.912 -4.638 1.00 0.00 H new ATOM 1005 N LEU A 60 -4.476 6.973 -7.898 1.00 0.00 N ATOM 1006 CA LEU A 60 -4.859 5.932 -8.846 1.00 0.00 C ATOM 1007 C LEU A 60 -5.749 6.507 -9.945 1.00 0.00 C ATOM 1008 O LEU A 60 -5.756 6.018 -11.076 1.00 0.00 O ATOM 1009 CB LEU A 60 -5.541 4.754 -8.122 1.00 0.00 C ATOM 1010 CG LEU A 60 -6.777 5.089 -7.274 1.00 0.00 C ATOM 1011 CD1 LEU A 60 -8.039 5.107 -8.126 1.00 0.00 C ATOM 1012 CD2 LEU A 60 -6.917 4.094 -6.133 1.00 0.00 C ATOM 0 H LEU A 60 -4.922 6.900 -6.984 1.00 0.00 H new ATOM 0 HA LEU A 60 -3.956 5.546 -9.319 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -5.831 4.017 -8.870 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -4.803 4.279 -7.476 1.00 0.00 H new ATOM 0 HG LEU A 60 -6.642 6.086 -6.856 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.898 5.347 -7.499 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -7.939 5.860 -8.908 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.185 4.127 -8.581 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -7.797 4.342 -5.539 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -7.025 3.088 -6.539 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -6.029 4.137 -5.502 1.00 0.00 H new ATOM 1024 N ARG A 61 -6.488 7.555 -9.604 1.00 0.00 N ATOM 1025 CA ARG A 61 -7.337 8.240 -10.563 1.00 0.00 C ATOM 1026 C ARG A 61 -6.485 8.874 -11.656 1.00 0.00 C ATOM 1027 O ARG A 61 -6.700 8.628 -12.839 1.00 0.00 O ATOM 1028 CB ARG A 61 -8.170 9.306 -9.847 1.00 0.00 C ATOM 1029 CG ARG A 61 -9.196 10.004 -10.722 1.00 0.00 C ATOM 1030 CD ARG A 61 -9.976 11.035 -9.922 1.00 0.00 C ATOM 1031 NE ARG A 61 -11.015 11.690 -10.718 1.00 0.00 N ATOM 1032 CZ ARG A 61 -11.952 12.488 -10.198 1.00 0.00 C ATOM 1033 NH1 ARG A 61 -11.969 12.731 -8.890 1.00 0.00 N ATOM 1034 NH2 ARG A 61 -12.869 13.044 -10.982 1.00 0.00 N ATOM 0 H ARG A 61 -6.514 7.949 -8.664 1.00 0.00 H new ATOM 0 HA ARG A 61 -8.011 7.519 -11.025 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -8.686 8.841 -9.007 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.496 10.056 -9.432 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -8.696 10.490 -11.560 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -9.882 9.269 -11.143 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -10.434 10.551 -9.060 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -9.288 11.788 -9.537 1.00 0.00 H new ATOM 0 HE ARG A 61 -11.024 11.528 -11.725 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -11.266 12.308 -8.284 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -12.685 13.340 -8.494 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -12.860 12.862 -11.986 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -13.582 13.652 -10.580 1.00 0.00 H new ATOM 1048 N ALA A 62 -5.497 9.662 -11.242 1.00 0.00 N ATOM 1049 CA ALA A 62 -4.618 10.360 -12.173 1.00 0.00 C ATOM 1050 C ALA A 62 -3.832 9.376 -13.029 1.00 0.00 C ATOM 1051 O ALA A 62 -3.673 9.575 -14.233 1.00 0.00 O ATOM 1052 CB ALA A 62 -3.674 11.279 -11.413 1.00 0.00 C ATOM 0 H ALA A 62 -5.285 9.834 -10.259 1.00 0.00 H new ATOM 0 HA ALA A 62 -5.236 10.962 -12.839 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.022 11.795 -12.118 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.253 12.012 -10.851 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.069 10.690 -10.724 1.00 0.00 H new ATOM 1058 N LEU A 63 -3.357 8.306 -12.399 1.00 0.00 N ATOM 1059 CA LEU A 63 -2.597 7.274 -13.094 1.00 0.00 C ATOM 1060 C LEU A 63 -3.394 6.659 -14.224 1.00 0.00 C ATOM 1061 O LEU A 63 -2.848 6.364 -15.281 1.00 0.00 O ATOM 1062 CB LEU A 63 -2.140 6.186 -12.119 1.00 0.00 C ATOM 1063 CG LEU A 63 -1.102 6.630 -11.088 1.00 0.00 C ATOM 1064 CD1 LEU A 63 -0.758 5.484 -10.151 1.00 0.00 C ATOM 1065 CD2 LEU A 63 0.153 7.152 -11.775 1.00 0.00 C ATOM 0 H LEU A 63 -3.486 8.131 -11.402 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.718 7.754 -13.524 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -3.013 5.804 -11.590 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -1.727 5.356 -12.693 1.00 0.00 H new ATOM 0 HG LEU A 63 -1.531 7.441 -10.500 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.018 5.818 -9.424 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -1.658 5.158 -9.629 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -0.351 4.653 -10.727 1.00 0.00 H new ATOM 0 HD21 LEU A 63 0.878 7.462 -11.022 1.00 0.00 H new ATOM 0 HD22 LEU A 63 0.585 6.364 -12.391 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.104 8.004 -12.404 1.00 0.00 H new ATOM 1077 N HIS A 64 -4.675 6.437 -14.016 1.00 0.00 N ATOM 1078 CA HIS A 64 -5.484 5.892 -15.086 1.00 0.00 C ATOM 1079 C HIS A 64 -5.946 6.993 -16.047 1.00 0.00 C ATOM 1080 O HIS A 64 -6.199 6.736 -17.227 1.00 0.00 O ATOM 1081 CB HIS A 64 -6.679 5.106 -14.540 1.00 0.00 C ATOM 1082 CG HIS A 64 -7.202 4.082 -15.505 1.00 0.00 C ATOM 1083 ND1 HIS A 64 -6.835 2.755 -15.467 1.00 0.00 N ATOM 1084 CD2 HIS A 64 -8.053 4.200 -16.552 1.00 0.00 C ATOM 1085 CE1 HIS A 64 -7.430 2.106 -16.448 1.00 0.00 C ATOM 1086 NE2 HIS A 64 -8.177 2.956 -17.122 1.00 0.00 N ATOM 0 H HIS A 64 -5.168 6.619 -13.142 1.00 0.00 H new ATOM 0 HA HIS A 64 -4.859 5.197 -15.646 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.387 4.609 -13.615 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -7.480 5.802 -14.289 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -8.544 5.105 -16.879 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -7.323 1.053 -16.663 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -8.752 2.728 -17.933 1.00 0.00 H new