USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=14 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 31 ASN : amide:sc= 0.0519 K(o=0.056,f=-8.1!) USER MOD Set 1.2: A 32 SER OG : rot 180:sc= 0.00438 USER MOD Set 2.1: A 8 MET CE :methyl -156:sc= 0 (180deg=0) USER MOD Set 2.2: A 9 ASN : amide:sc= -0.0692 K(o=-0.069,f=-0.98) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 73:sc= 1.26 USER MOD Single : A 18 GLN : amide:sc= -3.43! C(o=-3.4!,f=-9.3!) USER MOD Single : A 21 LYS NZ :NH3+ 173:sc= 1.22 (180deg=0.922) USER MOD Single : A 22 MET CE :methyl 174:sc= -1.65 (180deg=-1.79) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.136 F(o=-1.4!,f=-0.14) USER MOD Single : A 28 LYS NZ :NH3+ 161:sc= -0.0639 (180deg=-0.414) USER MOD Single : A 29 MET CE :methyl -141:sc= -0.335 (180deg=-1.41!) USER MOD Single : A 30 HIS : no HE2:sc= 1.12 K(o=1.1,f=-3.7!) USER MOD Single : A 35 SER OG : rot 73:sc= 1.26 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 167:sc= -0.0507 (180deg=-0.264) USER MOD Single : A 46 SER OG : rot 121:sc= 1.3 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -149:sc= 0.826 (180deg=-0.829!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= -0.142 X(o=-0.14,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 7 -10.004 3.608 -11.176 1.00 0.00 N ATOM 113 CA PRO A 7 -10.358 4.304 -9.938 1.00 0.00 C ATOM 114 C PRO A 7 -11.650 3.756 -9.326 1.00 0.00 C ATOM 115 O PRO A 7 -12.589 3.396 -10.040 1.00 0.00 O ATOM 116 CB PRO A 7 -10.548 5.750 -10.389 1.00 0.00 C ATOM 117 CG PRO A 7 -10.957 5.652 -11.819 1.00 0.00 C ATOM 118 CD PRO A 7 -10.281 4.426 -12.372 1.00 0.00 C ATOM 0 HA PRO A 7 -9.600 4.185 -9.164 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -11.310 6.253 -9.793 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -9.627 6.323 -10.279 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.040 5.572 -11.908 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.657 6.543 -12.371 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -10.923 3.899 -13.077 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -9.364 4.680 -12.904 1.00 0.00 H new ATOM 126 N MET A 8 -11.687 3.692 -8.005 1.00 0.00 N ATOM 127 CA MET A 8 -12.830 3.141 -7.295 1.00 0.00 C ATOM 128 C MET A 8 -12.989 3.866 -5.962 1.00 0.00 C ATOM 129 O MET A 8 -12.128 4.657 -5.588 1.00 0.00 O ATOM 130 CB MET A 8 -12.649 1.630 -7.082 1.00 0.00 C ATOM 131 CG MET A 8 -13.944 0.900 -6.753 1.00 0.00 C ATOM 132 SD MET A 8 -15.162 1.019 -8.080 1.00 0.00 S ATOM 133 CE MET A 8 -16.536 0.112 -7.370 1.00 0.00 C ATOM 0 H MET A 8 -10.933 4.017 -7.399 1.00 0.00 H new ATOM 0 HA MET A 8 -13.733 3.287 -7.887 1.00 0.00 H new ATOM 0 HB2 MET A 8 -12.215 1.194 -7.982 1.00 0.00 H new ATOM 0 HB3 MET A 8 -11.936 1.469 -6.274 1.00 0.00 H new ATOM 0 HG2 MET A 8 -13.726 -0.150 -6.558 1.00 0.00 H new ATOM 0 HG3 MET A 8 -14.368 1.313 -5.838 1.00 0.00 H new ATOM 0 HE1 MET A 8 -17.172 -0.270 -8.169 1.00 0.00 H new ATOM 0 HE2 MET A 8 -16.155 -0.722 -6.780 1.00 0.00 H new ATOM 0 HE3 MET A 8 -17.117 0.775 -6.729 1.00 0.00 H new ATOM 143 N ASN A 9 -14.102 3.634 -5.275 1.00 0.00 N ATOM 144 CA ASN A 9 -14.338 4.230 -3.963 1.00 0.00 C ATOM 145 C ASN A 9 -13.294 3.775 -2.942 1.00 0.00 C ATOM 146 O ASN A 9 -12.621 2.756 -3.130 1.00 0.00 O ATOM 147 CB ASN A 9 -15.751 3.894 -3.467 1.00 0.00 C ATOM 148 CG ASN A 9 -16.043 2.406 -3.467 1.00 0.00 C ATOM 149 OD1 ASN A 9 -16.437 1.838 -4.485 1.00 0.00 O ATOM 150 ND2 ASN A 9 -15.884 1.776 -2.320 1.00 0.00 N ATOM 0 H ASN A 9 -14.859 3.035 -5.606 1.00 0.00 H new ATOM 0 HA ASN A 9 -14.249 5.311 -4.071 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -15.877 4.283 -2.457 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -16.481 4.402 -4.097 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -16.090 0.779 -2.253 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -15.555 2.285 -1.500 1.00 0.00 H new ATOM 157 N ALA A 10 -13.198 4.540 -1.852 1.00 0.00 N ATOM 158 CA ALA A 10 -12.176 4.370 -0.812 1.00 0.00 C ATOM 159 C ALA A 10 -11.951 2.919 -0.360 1.00 0.00 C ATOM 160 O ALA A 10 -10.804 2.525 -0.146 1.00 0.00 O ATOM 161 CB ALA A 10 -12.551 5.222 0.387 1.00 0.00 C ATOM 0 H ALA A 10 -13.840 5.310 -1.662 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.233 4.687 -1.257 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.799 5.104 1.167 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.602 6.269 0.088 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -13.522 4.906 0.769 1.00 0.00 H new ATOM 167 N PHE A 11 -13.011 2.132 -0.200 1.00 0.00 N ATOM 168 CA PHE A 11 -12.858 0.754 0.282 1.00 0.00 C ATOM 169 C PHE A 11 -11.905 -0.037 -0.608 1.00 0.00 C ATOM 170 O PHE A 11 -10.948 -0.652 -0.126 1.00 0.00 O ATOM 171 CB PHE A 11 -14.208 0.032 0.348 1.00 0.00 C ATOM 172 CG PHE A 11 -14.116 -1.342 0.963 1.00 0.00 C ATOM 173 CD1 PHE A 11 -14.154 -1.498 2.338 1.00 0.00 C ATOM 174 CD2 PHE A 11 -13.982 -2.474 0.170 1.00 0.00 C ATOM 175 CE1 PHE A 11 -14.062 -2.751 2.914 1.00 0.00 C ATOM 176 CE2 PHE A 11 -13.887 -3.731 0.741 1.00 0.00 C ATOM 177 CZ PHE A 11 -13.927 -3.870 2.115 1.00 0.00 C ATOM 0 H PHE A 11 -13.972 2.414 -0.392 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.441 0.813 1.287 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.908 0.636 0.926 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -14.617 -0.054 -0.659 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -14.257 -0.628 2.970 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -13.952 -2.372 -0.905 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -14.096 -2.855 3.988 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -13.782 -4.603 0.113 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.853 -4.850 2.563 1.00 0.00 H new ATOM 187 N MET A 12 -12.149 0.004 -1.911 1.00 0.00 N ATOM 188 CA MET A 12 -11.294 -0.693 -2.854 1.00 0.00 C ATOM 189 C MET A 12 -9.950 0.009 -2.941 1.00 0.00 C ATOM 190 O MET A 12 -8.910 -0.638 -3.086 1.00 0.00 O ATOM 191 CB MET A 12 -11.939 -0.780 -4.243 1.00 0.00 C ATOM 192 CG MET A 12 -13.179 -1.661 -4.303 1.00 0.00 C ATOM 193 SD MET A 12 -14.586 -0.950 -3.431 1.00 0.00 S ATOM 194 CE MET A 12 -15.818 -2.224 -3.684 1.00 0.00 C ATOM 0 H MET A 12 -12.927 0.510 -2.334 1.00 0.00 H new ATOM 0 HA MET A 12 -11.151 -1.712 -2.494 1.00 0.00 H new ATOM 0 HB2 MET A 12 -12.205 0.225 -4.571 1.00 0.00 H new ATOM 0 HB3 MET A 12 -11.202 -1.161 -4.950 1.00 0.00 H new ATOM 0 HG2 MET A 12 -13.450 -1.827 -5.345 1.00 0.00 H new ATOM 0 HG3 MET A 12 -12.947 -2.636 -3.874 1.00 0.00 H new ATOM 0 HE1 MET A 12 -16.750 -1.930 -3.201 1.00 0.00 H new ATOM 0 HE2 MET A 12 -15.989 -2.358 -4.752 1.00 0.00 H new ATOM 0 HE3 MET A 12 -15.466 -3.161 -3.253 1.00 0.00 H new ATOM 204 N VAL A 13 -9.986 1.334 -2.822 1.00 0.00 N ATOM 205 CA VAL A 13 -8.784 2.155 -2.846 1.00 0.00 C ATOM 206 C VAL A 13 -7.777 1.664 -1.832 1.00 0.00 C ATOM 207 O VAL A 13 -6.629 1.420 -2.172 1.00 0.00 O ATOM 208 CB VAL A 13 -9.080 3.639 -2.550 1.00 0.00 C ATOM 209 CG1 VAL A 13 -7.786 4.423 -2.380 1.00 0.00 C ATOM 210 CG2 VAL A 13 -9.911 4.244 -3.662 1.00 0.00 C ATOM 0 H VAL A 13 -10.849 1.865 -2.707 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.381 2.071 -3.855 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.644 3.694 -1.619 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.018 5.467 -2.172 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.214 4.006 -1.551 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.198 4.357 -3.295 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.111 5.292 -3.438 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.367 4.172 -4.604 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -10.854 3.704 -3.746 1.00 0.00 H new ATOM 220 N TRP A 14 -8.210 1.506 -0.593 1.00 0.00 N ATOM 221 CA TRP A 14 -7.307 1.078 0.455 1.00 0.00 C ATOM 222 C TRP A 14 -6.923 -0.379 0.267 1.00 0.00 C ATOM 223 O TRP A 14 -5.837 -0.783 0.653 1.00 0.00 O ATOM 224 CB TRP A 14 -7.915 1.281 1.835 1.00 0.00 C ATOM 225 CG TRP A 14 -6.880 1.339 2.920 1.00 0.00 C ATOM 226 CD1 TRP A 14 -5.768 2.133 2.944 1.00 0.00 C ATOM 227 CD2 TRP A 14 -6.865 0.592 4.143 1.00 0.00 C ATOM 228 NE1 TRP A 14 -5.059 1.920 4.098 1.00 0.00 N ATOM 229 CE2 TRP A 14 -5.712 0.981 4.852 1.00 0.00 C ATOM 230 CE3 TRP A 14 -7.711 -0.366 4.708 1.00 0.00 C ATOM 231 CZ2 TRP A 14 -5.386 0.444 6.095 1.00 0.00 C ATOM 232 CZ3 TRP A 14 -7.384 -0.897 5.941 1.00 0.00 C ATOM 233 CH2 TRP A 14 -6.231 -0.491 6.622 1.00 0.00 C ATOM 0 H TRP A 14 -9.171 1.666 -0.292 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.411 1.695 0.386 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -8.494 2.205 1.840 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.610 0.468 2.045 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.488 2.828 2.166 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -4.188 2.385 4.353 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -8.604 -0.685 4.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -4.497 0.756 6.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -8.030 -1.639 6.387 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.004 -0.926 7.584 1.00 0.00 H new ATOM 244 N SER A 15 -7.803 -1.164 -0.347 1.00 0.00 N ATOM 245 CA SER A 15 -7.504 -2.569 -0.573 1.00 0.00 C ATOM 246 C SER A 15 -6.277 -2.689 -1.474 1.00 0.00 C ATOM 247 O SER A 15 -5.245 -3.254 -1.086 1.00 0.00 O ATOM 248 CB SER A 15 -8.705 -3.276 -1.206 1.00 0.00 C ATOM 249 OG SER A 15 -9.862 -3.158 -0.391 1.00 0.00 O ATOM 0 H SER A 15 -8.713 -0.856 -0.691 1.00 0.00 H new ATOM 0 HA SER A 15 -7.294 -3.049 0.383 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.905 -2.849 -2.189 1.00 0.00 H new ATOM 0 HB3 SER A 15 -8.471 -4.330 -1.358 1.00 0.00 H new ATOM 0 HG SER A 15 -10.201 -2.240 -0.435 1.00 0.00 H new ATOM 255 N ARG A 16 -6.372 -2.095 -2.657 1.00 0.00 N ATOM 256 CA ARG A 16 -5.284 -2.157 -3.621 1.00 0.00 C ATOM 257 C ARG A 16 -4.175 -1.167 -3.259 1.00 0.00 C ATOM 258 O ARG A 16 -3.021 -1.351 -3.633 1.00 0.00 O ATOM 259 CB ARG A 16 -5.812 -1.902 -5.040 1.00 0.00 C ATOM 260 CG ARG A 16 -6.570 -0.594 -5.199 1.00 0.00 C ATOM 261 CD ARG A 16 -7.252 -0.498 -6.557 1.00 0.00 C ATOM 262 NE ARG A 16 -8.243 -1.558 -6.755 1.00 0.00 N ATOM 263 CZ ARG A 16 -9.254 -1.478 -7.618 1.00 0.00 C ATOM 264 NH1 ARG A 16 -9.419 -0.385 -8.357 1.00 0.00 N ATOM 265 NH2 ARG A 16 -10.101 -2.490 -7.742 1.00 0.00 N ATOM 0 H ARG A 16 -7.187 -1.568 -2.970 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.855 -3.158 -3.592 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.972 -1.908 -5.734 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.467 -2.725 -5.325 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.317 -0.509 -4.410 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.881 0.242 -5.078 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.738 0.473 -6.650 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -6.500 -0.554 -7.344 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.153 -2.408 -6.199 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -8.770 0.396 -8.264 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.195 -0.328 -9.017 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -9.978 -3.330 -7.176 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -10.875 -2.429 -8.403 1.00 0.00 H new ATOM 279 N GLY A 17 -4.536 -0.132 -2.514 1.00 0.00 N ATOM 280 CA GLY A 17 -3.590 0.907 -2.148 1.00 0.00 C ATOM 281 C GLY A 17 -2.696 0.506 -0.997 1.00 0.00 C ATOM 282 O GLY A 17 -1.477 0.655 -1.081 1.00 0.00 O ATOM 0 H GLY A 17 -5.479 0.009 -2.152 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.973 1.152 -3.013 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.136 1.811 -1.880 1.00 0.00 H new ATOM 286 N GLN A 18 -3.296 0.002 0.078 1.00 0.00 N ATOM 287 CA GLN A 18 -2.531 -0.483 1.218 1.00 0.00 C ATOM 288 C GLN A 18 -1.631 -1.617 0.765 1.00 0.00 C ATOM 289 O GLN A 18 -0.474 -1.689 1.158 1.00 0.00 O ATOM 290 CB GLN A 18 -3.457 -0.956 2.348 1.00 0.00 C ATOM 291 CG GLN A 18 -2.735 -1.470 3.590 1.00 0.00 C ATOM 292 CD GLN A 18 -2.044 -0.376 4.382 1.00 0.00 C ATOM 293 OE1 GLN A 18 -1.613 0.635 3.834 1.00 0.00 O ATOM 294 NE2 GLN A 18 -1.942 -0.568 5.688 1.00 0.00 N ATOM 0 H GLN A 18 -4.307 -0.080 0.182 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.925 0.335 1.609 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.106 -0.130 2.637 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.101 -1.748 1.965 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.453 -1.977 4.235 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.996 -2.213 3.290 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.312 -1.421 6.109 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.494 0.137 6.274 1.00 0.00 H new ATOM 303 N ARG A 19 -2.165 -2.485 -0.092 1.00 0.00 N ATOM 304 CA ARG A 19 -1.377 -3.571 -0.657 1.00 0.00 C ATOM 305 C ARG A 19 -0.166 -3.010 -1.411 1.00 0.00 C ATOM 306 O ARG A 19 0.925 -3.565 -1.334 1.00 0.00 O ATOM 307 CB ARG A 19 -2.245 -4.439 -1.582 1.00 0.00 C ATOM 308 CG ARG A 19 -1.659 -5.820 -1.871 1.00 0.00 C ATOM 309 CD ARG A 19 -0.537 -5.776 -2.900 1.00 0.00 C ATOM 310 NE ARG A 19 0.263 -7.002 -2.892 1.00 0.00 N ATOM 311 CZ ARG A 19 0.623 -7.667 -3.989 1.00 0.00 C ATOM 312 NH1 ARG A 19 0.200 -7.260 -5.183 1.00 0.00 N ATOM 313 NH2 ARG A 19 1.402 -8.739 -3.887 1.00 0.00 N ATOM 0 H ARG A 19 -3.135 -2.456 -0.407 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.013 -4.201 0.155 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.229 -4.561 -1.130 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.390 -3.913 -2.526 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.280 -6.251 -0.944 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.450 -6.479 -2.229 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.961 -5.627 -3.893 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.108 -4.921 -2.697 1.00 0.00 H new ATOM 0 HE ARG A 19 0.564 -7.370 -1.990 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.400 -6.439 -5.259 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.476 -7.769 -6.023 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.723 -9.051 -2.970 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.679 -9.250 -4.725 1.00 0.00 H new ATOM 327 N ARG A 20 -0.365 -1.904 -2.125 1.00 0.00 N ATOM 328 CA ARG A 20 0.716 -1.282 -2.893 1.00 0.00 C ATOM 329 C ARG A 20 1.828 -0.762 -1.988 1.00 0.00 C ATOM 330 O ARG A 20 2.964 -1.222 -2.067 1.00 0.00 O ATOM 331 CB ARG A 20 0.184 -0.114 -3.723 1.00 0.00 C ATOM 332 CG ARG A 20 -0.452 -0.504 -5.047 1.00 0.00 C ATOM 333 CD ARG A 20 -1.214 0.669 -5.648 1.00 0.00 C ATOM 334 NE ARG A 20 -0.415 1.896 -5.658 1.00 0.00 N ATOM 335 CZ ARG A 20 -0.751 3.008 -4.993 1.00 0.00 C ATOM 336 NH1 ARG A 20 -1.865 3.050 -4.277 1.00 0.00 N ATOM 337 NH2 ARG A 20 0.033 4.077 -5.035 1.00 0.00 N ATOM 0 H ARG A 20 -1.261 -1.420 -2.189 1.00 0.00 H new ATOM 0 HA ARG A 20 1.122 -2.055 -3.546 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.552 0.428 -3.129 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.005 0.575 -3.921 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.319 -0.837 -5.742 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.129 -1.345 -4.896 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -1.513 0.423 -6.667 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.129 0.837 -5.079 1.00 0.00 H new ATOM 0 HE ARG A 20 0.447 1.904 -6.203 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.472 2.232 -4.230 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -2.115 3.900 -3.773 1.00 0.00 H new ATOM 0 HH21 ARG A 20 0.897 4.055 -5.576 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.228 4.921 -4.526 1.00 0.00 H new ATOM 351 N LYS A 21 1.489 0.165 -1.102 1.00 0.00 N ATOM 352 CA LYS A 21 2.498 0.832 -0.286 1.00 0.00 C ATOM 353 C LYS A 21 3.151 -0.142 0.693 1.00 0.00 C ATOM 354 O LYS A 21 4.347 -0.053 0.964 1.00 0.00 O ATOM 355 CB LYS A 21 1.886 2.044 0.436 1.00 0.00 C ATOM 356 CG LYS A 21 0.701 1.719 1.335 1.00 0.00 C ATOM 357 CD LYS A 21 1.137 1.402 2.758 1.00 0.00 C ATOM 358 CE LYS A 21 1.682 2.631 3.466 1.00 0.00 C ATOM 359 NZ LYS A 21 2.163 2.319 4.835 1.00 0.00 N ATOM 0 H LYS A 21 0.531 0.471 -0.930 1.00 0.00 H new ATOM 0 HA LYS A 21 3.287 1.198 -0.943 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.660 2.520 1.037 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.569 2.772 -0.311 1.00 0.00 H new ATOM 0 HG2 LYS A 21 0.012 2.563 1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 21 0.157 0.869 0.924 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.290 1.005 3.318 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.900 0.624 2.740 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.500 3.052 2.882 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.904 3.392 3.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.633 3.155 5.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.356 2.054 5.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.838 1.529 4.794 1.00 0.00 H new ATOM 373 N MET A 22 2.373 -1.092 1.185 1.00 0.00 N ATOM 374 CA MET A 22 2.877 -2.096 2.109 1.00 0.00 C ATOM 375 C MET A 22 3.764 -3.098 1.367 1.00 0.00 C ATOM 376 O MET A 22 4.615 -3.745 1.963 1.00 0.00 O ATOM 377 CB MET A 22 1.699 -2.788 2.794 1.00 0.00 C ATOM 378 CG MET A 22 2.074 -3.632 3.995 1.00 0.00 C ATOM 379 SD MET A 22 0.656 -3.998 5.047 1.00 0.00 S ATOM 380 CE MET A 22 -0.486 -4.681 3.850 1.00 0.00 C ATOM 0 H MET A 22 1.383 -1.189 0.958 1.00 0.00 H new ATOM 0 HA MET A 22 3.490 -1.620 2.875 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.982 -2.029 3.109 1.00 0.00 H new ATOM 0 HB3 MET A 22 1.193 -3.421 2.065 1.00 0.00 H new ATOM 0 HG2 MET A 22 2.521 -4.566 3.654 1.00 0.00 H new ATOM 0 HG3 MET A 22 2.832 -3.111 4.580 1.00 0.00 H new ATOM 0 HE1 MET A 22 -1.372 -5.054 4.364 1.00 0.00 H new ATOM 0 HE2 MET A 22 -0.777 -3.906 3.141 1.00 0.00 H new ATOM 0 HE3 MET A 22 -0.005 -5.500 3.315 1.00 0.00 H new ATOM 390 N ALA A 23 3.581 -3.200 0.057 1.00 0.00 N ATOM 391 CA ALA A 23 4.440 -4.044 -0.762 1.00 0.00 C ATOM 392 C ALA A 23 5.786 -3.370 -0.996 1.00 0.00 C ATOM 393 O ALA A 23 6.817 -4.033 -1.073 1.00 0.00 O ATOM 394 CB ALA A 23 3.769 -4.371 -2.086 1.00 0.00 C ATOM 0 H ALA A 23 2.849 -2.711 -0.459 1.00 0.00 H new ATOM 0 HA ALA A 23 4.611 -4.978 -0.227 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.428 -5.002 -2.682 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.833 -4.898 -1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.564 -3.448 -2.628 1.00 0.00 H new ATOM 400 N GLN A 24 5.771 -2.045 -1.109 1.00 0.00 N ATOM 401 CA GLN A 24 7.004 -1.280 -1.271 1.00 0.00 C ATOM 402 C GLN A 24 7.770 -1.205 0.046 1.00 0.00 C ATOM 403 O GLN A 24 9.000 -1.100 0.057 1.00 0.00 O ATOM 404 CB GLN A 24 6.719 0.133 -1.795 1.00 0.00 C ATOM 405 CG GLN A 24 6.625 0.227 -3.319 1.00 0.00 C ATOM 406 CD GLN A 24 5.379 -0.420 -3.895 1.00 0.00 C ATOM 407 OE1 GLN A 24 4.347 0.229 -4.061 1.00 0.00 O ATOM 408 NE2 GLN A 24 5.470 -1.701 -4.223 1.00 0.00 N ATOM 0 H GLN A 24 4.922 -1.480 -1.092 1.00 0.00 H new ATOM 0 HA GLN A 24 7.618 -1.799 -2.007 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.784 0.488 -1.362 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.506 0.803 -1.448 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.647 1.277 -3.611 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.504 -0.244 -3.758 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.343 -2.206 -4.070 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.667 -2.182 -4.628 1.00 0.00 H new ATOM 417 N GLU A 25 7.037 -1.259 1.152 1.00 0.00 N ATOM 418 CA GLU A 25 7.646 -1.231 2.477 1.00 0.00 C ATOM 419 C GLU A 25 8.143 -2.620 2.882 1.00 0.00 C ATOM 420 O GLU A 25 9.296 -2.783 3.288 1.00 0.00 O ATOM 421 CB GLU A 25 6.645 -0.715 3.512 1.00 0.00 C ATOM 422 CG GLU A 25 6.233 0.732 3.295 1.00 0.00 C ATOM 423 CD GLU A 25 5.230 1.210 4.324 1.00 0.00 C ATOM 424 OE1 GLU A 25 4.131 0.623 4.411 1.00 0.00 O ATOM 425 OE2 GLU A 25 5.526 2.183 5.048 1.00 0.00 O ATOM 0 H GLU A 25 6.019 -1.322 1.158 1.00 0.00 H new ATOM 0 HA GLU A 25 8.501 -0.556 2.439 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.755 -1.344 3.489 1.00 0.00 H new ATOM 0 HB3 GLU A 25 7.080 -0.814 4.506 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.118 1.368 3.332 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.805 0.839 2.298 1.00 0.00 H new ATOM 432 N ASN A 26 7.274 -3.615 2.744 1.00 0.00 N ATOM 433 CA ASN A 26 7.588 -4.992 3.129 1.00 0.00 C ATOM 434 C ASN A 26 6.749 -5.994 2.329 1.00 0.00 C ATOM 435 O ASN A 26 5.658 -6.384 2.740 1.00 0.00 O ATOM 436 CB ASN A 26 7.427 -5.223 4.648 1.00 0.00 C ATOM 437 CG ASN A 26 6.222 -4.528 5.278 1.00 0.00 C ATOM 438 OD1 ASN A 26 5.135 -4.384 4.539 1.00 0.00 O flip ATOM 439 ND2 ASN A 26 6.268 -4.135 6.441 1.00 0.00 N flip ATOM 0 H ASN A 26 6.335 -3.494 2.364 1.00 0.00 H new ATOM 0 HA ASN A 26 8.638 -5.158 2.889 1.00 0.00 H new ATOM 0 HB2 ASN A 26 7.348 -6.294 4.832 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.331 -4.879 5.151 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.120 -4.259 6.988 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.454 -3.685 6.860 1.00 0.00 H new ATOM 446 N PRO A 27 7.260 -6.401 1.154 1.00 0.00 N ATOM 447 CA PRO A 27 6.559 -7.291 0.200 1.00 0.00 C ATOM 448 C PRO A 27 6.237 -8.673 0.763 1.00 0.00 C ATOM 449 O PRO A 27 5.633 -9.503 0.083 1.00 0.00 O ATOM 450 CB PRO A 27 7.541 -7.415 -0.972 1.00 0.00 C ATOM 451 CG PRO A 27 8.868 -7.058 -0.402 1.00 0.00 C ATOM 452 CD PRO A 27 8.593 -6.026 0.652 1.00 0.00 C ATOM 0 HA PRO A 27 5.587 -6.876 -0.068 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.545 -8.427 -1.378 1.00 0.00 H new ATOM 0 HB3 PRO A 27 7.269 -6.745 -1.788 1.00 0.00 H new ATOM 0 HG2 PRO A 27 9.359 -7.933 0.025 1.00 0.00 H new ATOM 0 HG3 PRO A 27 9.532 -6.664 -1.172 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.342 -6.050 1.443 1.00 0.00 H new ATOM 0 HD3 PRO A 27 8.598 -5.017 0.239 1.00 0.00 H new ATOM 460 N LYS A 28 6.636 -8.912 1.999 1.00 0.00 N ATOM 461 CA LYS A 28 6.510 -10.221 2.612 1.00 0.00 C ATOM 462 C LYS A 28 5.056 -10.562 2.950 1.00 0.00 C ATOM 463 O LYS A 28 4.684 -11.737 2.986 1.00 0.00 O ATOM 464 CB LYS A 28 7.406 -10.260 3.866 1.00 0.00 C ATOM 465 CG LYS A 28 7.059 -11.327 4.903 1.00 0.00 C ATOM 466 CD LYS A 28 5.988 -10.841 5.871 1.00 0.00 C ATOM 467 CE LYS A 28 5.765 -11.824 7.007 1.00 0.00 C ATOM 468 NZ LYS A 28 6.990 -12.005 7.827 1.00 0.00 N ATOM 0 H LYS A 28 7.055 -8.206 2.604 1.00 0.00 H new ATOM 0 HA LYS A 28 6.837 -10.981 1.902 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.437 -10.413 3.547 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.363 -9.284 4.349 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.711 -12.228 4.397 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.956 -11.600 5.459 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.280 -9.874 6.280 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.053 -10.690 5.332 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.952 -11.469 7.641 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.455 -12.786 6.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.733 -12.408 8.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.643 -12.649 7.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.453 -11.084 7.968 1.00 0.00 H new ATOM 482 N MET A 29 4.233 -9.547 3.184 1.00 0.00 N ATOM 483 CA MET A 29 2.850 -9.780 3.588 1.00 0.00 C ATOM 484 C MET A 29 2.008 -10.215 2.393 1.00 0.00 C ATOM 485 O MET A 29 1.979 -9.545 1.360 1.00 0.00 O ATOM 486 CB MET A 29 2.262 -8.529 4.244 1.00 0.00 C ATOM 487 CG MET A 29 0.909 -8.763 4.898 1.00 0.00 C ATOM 488 SD MET A 29 0.431 -7.413 5.993 1.00 0.00 S ATOM 489 CE MET A 29 1.790 -7.435 7.165 1.00 0.00 C ATOM 0 H MET A 29 4.494 -8.564 3.102 1.00 0.00 H new ATOM 0 HA MET A 29 2.837 -10.585 4.323 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.960 -8.161 4.995 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.162 -7.747 3.491 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.151 -8.885 4.124 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.939 -9.694 5.465 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.408 -7.246 8.168 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.276 -8.410 7.140 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.512 -6.663 6.900 1.00 0.00 H new ATOM 499 N HIS A 30 1.328 -11.345 2.546 1.00 0.00 N ATOM 500 CA HIS A 30 0.594 -11.964 1.446 1.00 0.00 C ATOM 501 C HIS A 30 -0.822 -11.415 1.349 1.00 0.00 C ATOM 502 O HIS A 30 -1.333 -10.816 2.295 1.00 0.00 O ATOM 503 CB HIS A 30 0.557 -13.486 1.628 1.00 0.00 C ATOM 504 CG HIS A 30 1.917 -14.103 1.754 1.00 0.00 C ATOM 505 ND1 HIS A 30 2.539 -14.303 2.966 1.00 0.00 N ATOM 506 CD2 HIS A 30 2.775 -14.562 0.814 1.00 0.00 C ATOM 507 CE1 HIS A 30 3.720 -14.858 2.766 1.00 0.00 C ATOM 508 NE2 HIS A 30 3.889 -15.025 1.467 1.00 0.00 N ATOM 0 H HIS A 30 1.269 -11.855 3.427 1.00 0.00 H new ATOM 0 HA HIS A 30 1.113 -11.725 0.518 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.026 -13.724 2.518 1.00 0.00 H new ATOM 0 HB3 HIS A 30 0.040 -13.934 0.779 1.00 0.00 H new ATOM 0 HD1 HIS A 30 2.148 -14.060 3.876 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.613 -14.564 -0.254 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.428 -15.130 3.535 1.00 0.00 H new ATOM 517 N ASN A 31 -1.452 -11.653 0.202 1.00 0.00 N ATOM 518 CA ASN A 31 -2.778 -11.111 -0.098 1.00 0.00 C ATOM 519 C ASN A 31 -3.830 -11.515 0.937 1.00 0.00 C ATOM 520 O ASN A 31 -4.590 -10.669 1.407 1.00 0.00 O ATOM 521 CB ASN A 31 -3.224 -11.524 -1.512 1.00 0.00 C ATOM 522 CG ASN A 31 -2.942 -12.985 -1.848 1.00 0.00 C ATOM 523 OD1 ASN A 31 -2.897 -13.852 -0.977 1.00 0.00 O ATOM 524 ND2 ASN A 31 -2.736 -13.260 -3.125 1.00 0.00 N ATOM 0 H ASN A 31 -1.060 -12.226 -0.546 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.692 -10.025 -0.053 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.293 -11.338 -1.614 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.719 -10.890 -2.241 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -2.532 -14.217 -3.414 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -2.781 -12.515 -3.821 1.00 0.00 H new ATOM 531 N SER A 32 -3.872 -12.793 1.291 1.00 0.00 N ATOM 532 CA SER A 32 -4.831 -13.293 2.272 1.00 0.00 C ATOM 533 C SER A 32 -4.705 -12.539 3.592 1.00 0.00 C ATOM 534 O SER A 32 -5.697 -12.074 4.154 1.00 0.00 O ATOM 535 CB SER A 32 -4.604 -14.784 2.502 1.00 0.00 C ATOM 536 OG SER A 32 -4.483 -15.473 1.268 1.00 0.00 O ATOM 0 H SER A 32 -3.250 -13.507 0.912 1.00 0.00 H new ATOM 0 HA SER A 32 -5.836 -13.134 1.882 1.00 0.00 H new ATOM 0 HB2 SER A 32 -3.702 -14.931 3.096 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.434 -15.198 3.075 1.00 0.00 H new ATOM 0 HG SER A 32 -4.336 -16.427 1.439 1.00 0.00 H new ATOM 542 N GLU A 33 -3.469 -12.389 4.058 1.00 0.00 N ATOM 543 CA GLU A 33 -3.194 -11.702 5.311 1.00 0.00 C ATOM 544 C GLU A 33 -3.707 -10.270 5.236 1.00 0.00 C ATOM 545 O GLU A 33 -4.443 -9.811 6.110 1.00 0.00 O ATOM 546 CB GLU A 33 -1.690 -11.709 5.596 1.00 0.00 C ATOM 547 CG GLU A 33 -1.075 -13.101 5.599 1.00 0.00 C ATOM 548 CD GLU A 33 0.426 -13.073 5.808 1.00 0.00 C ATOM 549 OE1 GLU A 33 1.168 -12.909 4.819 1.00 0.00 O ATOM 550 OE2 GLU A 33 0.875 -13.208 6.966 1.00 0.00 O ATOM 0 H GLU A 33 -2.638 -12.738 3.581 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.705 -12.221 6.122 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.184 -11.100 4.847 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -1.510 -11.240 6.563 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.537 -13.697 6.386 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.298 -13.595 4.653 1.00 0.00 H new ATOM 557 N ILE A 34 -3.340 -9.591 4.155 1.00 0.00 N ATOM 558 CA ILE A 34 -3.767 -8.221 3.909 1.00 0.00 C ATOM 559 C ILE A 34 -5.292 -8.117 3.914 1.00 0.00 C ATOM 560 O ILE A 34 -5.855 -7.141 4.410 1.00 0.00 O ATOM 561 CB ILE A 34 -3.213 -7.709 2.559 1.00 0.00 C ATOM 562 CG1 ILE A 34 -1.682 -7.771 2.565 1.00 0.00 C ATOM 563 CG2 ILE A 34 -3.687 -6.289 2.278 1.00 0.00 C ATOM 564 CD1 ILE A 34 -1.045 -7.397 1.245 1.00 0.00 C ATOM 0 H ILE A 34 -2.739 -9.975 3.426 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.370 -7.600 4.712 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.591 -8.352 1.765 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.305 -7.104 3.340 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.371 -8.780 2.834 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.283 -5.953 1.323 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.776 -6.270 2.238 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.341 -5.626 3.071 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.039 -7.466 1.332 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.391 -8.079 0.468 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.324 -6.376 0.983 1.00 0.00 H new ATOM 576 N SER A 35 -5.957 -9.148 3.407 1.00 0.00 N ATOM 577 CA SER A 35 -7.410 -9.135 3.306 1.00 0.00 C ATOM 578 C SER A 35 -8.042 -9.154 4.696 1.00 0.00 C ATOM 579 O SER A 35 -9.022 -8.447 4.960 1.00 0.00 O ATOM 580 CB SER A 35 -7.892 -10.334 2.483 1.00 0.00 C ATOM 581 OG SER A 35 -7.281 -10.353 1.202 1.00 0.00 O ATOM 0 H SER A 35 -5.515 -10.000 3.061 1.00 0.00 H new ATOM 0 HA SER A 35 -7.717 -8.219 2.802 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.662 -11.259 3.013 1.00 0.00 H new ATOM 0 HB3 SER A 35 -8.975 -10.291 2.372 1.00 0.00 H new ATOM 0 HG SER A 35 -6.343 -10.624 1.291 1.00 0.00 H new ATOM 587 N LYS A 36 -7.456 -9.937 5.592 1.00 0.00 N ATOM 588 CA LYS A 36 -7.978 -10.069 6.943 1.00 0.00 C ATOM 589 C LYS A 36 -7.625 -8.831 7.756 1.00 0.00 C ATOM 590 O LYS A 36 -8.439 -8.316 8.525 1.00 0.00 O ATOM 591 CB LYS A 36 -7.407 -11.324 7.610 1.00 0.00 C ATOM 592 CG LYS A 36 -7.909 -11.560 9.028 1.00 0.00 C ATOM 593 CD LYS A 36 -9.424 -11.723 9.073 1.00 0.00 C ATOM 594 CE LYS A 36 -9.883 -12.933 8.275 1.00 0.00 C ATOM 595 NZ LYS A 36 -11.362 -13.073 8.284 1.00 0.00 N ATOM 0 H LYS A 36 -6.619 -10.490 5.406 1.00 0.00 H new ATOM 0 HA LYS A 36 -9.063 -10.164 6.897 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -7.656 -12.192 6.999 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.320 -11.249 7.629 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.435 -12.452 9.437 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.615 -10.723 9.662 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -9.748 -11.826 10.109 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -9.899 -10.825 8.678 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.533 -12.844 7.247 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.430 -13.834 8.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.635 -13.909 7.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.694 -13.184 9.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -11.794 -12.224 7.866 1.00 0.00 H new ATOM 609 N ARG A 37 -6.407 -8.352 7.553 1.00 0.00 N ATOM 610 CA ARG A 37 -5.897 -7.198 8.273 1.00 0.00 C ATOM 611 C ARG A 37 -6.727 -5.957 7.956 1.00 0.00 C ATOM 612 O ARG A 37 -7.181 -5.259 8.858 1.00 0.00 O ATOM 613 CB ARG A 37 -4.432 -6.963 7.902 1.00 0.00 C ATOM 614 CG ARG A 37 -3.677 -6.105 8.901 1.00 0.00 C ATOM 615 CD ARG A 37 -2.222 -5.935 8.493 1.00 0.00 C ATOM 616 NE ARG A 37 -1.412 -5.381 9.575 1.00 0.00 N ATOM 617 CZ ARG A 37 -0.529 -4.397 9.420 1.00 0.00 C ATOM 618 NH1 ARG A 37 -0.333 -3.851 8.227 1.00 0.00 N ATOM 619 NH2 ARG A 37 0.174 -3.959 10.459 1.00 0.00 N ATOM 0 H ARG A 37 -5.747 -8.752 6.886 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.968 -7.393 9.343 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.930 -7.927 7.813 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.387 -6.488 6.922 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.153 -5.127 8.977 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.729 -6.562 9.889 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.814 -6.900 8.193 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -2.163 -5.280 7.624 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.531 -5.773 10.509 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.861 -4.185 7.420 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.345 -3.097 8.116 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.038 -4.377 11.379 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.850 -3.205 10.336 1.00 0.00 H new ATOM 633 N LEU A 38 -6.942 -5.709 6.667 1.00 0.00 N ATOM 634 CA LEU A 38 -7.675 -4.527 6.220 1.00 0.00 C ATOM 635 C LEU A 38 -9.117 -4.543 6.715 1.00 0.00 C ATOM 636 O LEU A 38 -9.631 -3.519 7.159 1.00 0.00 O ATOM 637 CB LEU A 38 -7.636 -4.412 4.693 1.00 0.00 C ATOM 638 CG LEU A 38 -6.465 -3.601 4.121 1.00 0.00 C ATOM 639 CD1 LEU A 38 -5.132 -4.105 4.649 1.00 0.00 C ATOM 640 CD2 LEU A 38 -6.482 -3.645 2.603 1.00 0.00 C ATOM 0 H LEU A 38 -6.618 -6.312 5.911 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.184 -3.654 6.650 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -7.600 -5.416 4.271 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.568 -3.958 4.356 1.00 0.00 H new ATOM 0 HG LEU A 38 -6.585 -2.567 4.446 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.324 -3.509 4.225 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -5.115 -4.018 5.735 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -5.000 -5.149 4.366 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -5.645 -3.065 2.213 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.395 -4.679 2.268 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -7.418 -3.223 2.237 1.00 0.00 H new ATOM 652 N GLY A 39 -9.761 -5.705 6.649 1.00 0.00 N ATOM 653 CA GLY A 39 -11.122 -5.823 7.142 1.00 0.00 C ATOM 654 C GLY A 39 -11.229 -5.455 8.611 1.00 0.00 C ATOM 655 O GLY A 39 -12.107 -4.682 9.004 1.00 0.00 O ATOM 0 H GLY A 39 -9.367 -6.564 6.265 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.777 -5.176 6.558 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.472 -6.845 6.998 1.00 0.00 H new ATOM 659 N ALA A 40 -10.311 -5.981 9.416 1.00 0.00 N ATOM 660 CA ALA A 40 -10.298 -5.706 10.847 1.00 0.00 C ATOM 661 C ALA A 40 -9.988 -4.236 11.118 1.00 0.00 C ATOM 662 O ALA A 40 -10.513 -3.643 12.063 1.00 0.00 O ATOM 663 CB ALA A 40 -9.285 -6.600 11.546 1.00 0.00 C ATOM 0 H ALA A 40 -9.565 -6.601 9.100 1.00 0.00 H new ATOM 0 HA ALA A 40 -11.290 -5.921 11.245 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.285 -6.384 12.614 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.551 -7.645 11.387 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.292 -6.412 11.138 1.00 0.00 H new ATOM 669 N GLU A 41 -9.146 -3.649 10.278 1.00 0.00 N ATOM 670 CA GLU A 41 -8.765 -2.250 10.438 1.00 0.00 C ATOM 671 C GLU A 41 -9.906 -1.323 10.033 1.00 0.00 C ATOM 672 O GLU A 41 -10.113 -0.284 10.653 1.00 0.00 O ATOM 673 CB GLU A 41 -7.511 -1.934 9.622 1.00 0.00 C ATOM 674 CG GLU A 41 -6.253 -2.605 10.151 1.00 0.00 C ATOM 675 CD GLU A 41 -5.891 -2.156 11.554 1.00 0.00 C ATOM 676 OE1 GLU A 41 -5.160 -1.154 11.687 1.00 0.00 O ATOM 677 OE2 GLU A 41 -6.327 -2.808 12.526 1.00 0.00 O ATOM 0 H GLU A 41 -8.714 -4.117 9.481 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.545 -2.082 11.492 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.672 -2.245 8.590 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -7.359 -0.855 9.609 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -6.394 -3.686 10.146 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.422 -2.389 9.480 1.00 0.00 H new ATOM 684 N TRP A 42 -10.654 -1.711 9.002 1.00 0.00 N ATOM 685 CA TRP A 42 -11.796 -0.928 8.538 1.00 0.00 C ATOM 686 C TRP A 42 -12.859 -0.829 9.629 1.00 0.00 C ATOM 687 O TRP A 42 -13.520 0.203 9.776 1.00 0.00 O ATOM 688 CB TRP A 42 -12.388 -1.539 7.265 1.00 0.00 C ATOM 689 CG TRP A 42 -13.484 -0.708 6.675 1.00 0.00 C ATOM 690 CD1 TRP A 42 -14.763 -0.624 7.127 1.00 0.00 C ATOM 691 CD2 TRP A 42 -13.400 0.160 5.542 1.00 0.00 C ATOM 692 NE1 TRP A 42 -15.485 0.244 6.351 1.00 0.00 N ATOM 693 CE2 TRP A 42 -14.674 0.735 5.368 1.00 0.00 C ATOM 694 CE3 TRP A 42 -12.380 0.506 4.654 1.00 0.00 C ATOM 695 CZ2 TRP A 42 -14.951 1.640 4.350 1.00 0.00 C ATOM 696 CZ3 TRP A 42 -12.658 1.405 3.642 1.00 0.00 C ATOM 697 CH2 TRP A 42 -13.934 1.962 3.497 1.00 0.00 C ATOM 0 H TRP A 42 -10.488 -2.566 8.471 1.00 0.00 H new ATOM 0 HA TRP A 42 -11.448 0.078 8.306 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.596 -1.665 6.526 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -12.774 -2.533 7.491 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -15.154 -1.164 7.976 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -16.467 0.484 6.485 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -11.393 0.079 4.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -15.934 2.073 4.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -11.877 1.683 2.950 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -14.118 2.661 2.694 1.00 0.00 H new ATOM 708 N LYS A 43 -13.008 -1.898 10.404 1.00 0.00 N ATOM 709 CA LYS A 43 -13.968 -1.913 11.504 1.00 0.00 C ATOM 710 C LYS A 43 -13.667 -0.806 12.511 1.00 0.00 C ATOM 711 O LYS A 43 -14.566 -0.307 13.187 1.00 0.00 O ATOM 712 CB LYS A 43 -13.964 -3.276 12.201 1.00 0.00 C ATOM 713 CG LYS A 43 -14.447 -4.409 11.313 1.00 0.00 C ATOM 714 CD LYS A 43 -15.864 -4.157 10.823 1.00 0.00 C ATOM 715 CE LYS A 43 -16.364 -5.285 9.935 1.00 0.00 C ATOM 716 NZ LYS A 43 -16.342 -6.597 10.633 1.00 0.00 N ATOM 0 H LYS A 43 -12.479 -2.763 10.292 1.00 0.00 H new ATOM 0 HA LYS A 43 -14.959 -1.734 11.086 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -12.953 -3.498 12.543 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -14.596 -3.224 13.087 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -13.778 -4.516 10.459 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -14.412 -5.348 11.865 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -16.530 -4.046 11.679 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -15.896 -3.218 10.270 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -17.381 -5.065 9.608 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -15.746 -5.341 9.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -16.887 -7.292 10.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -15.359 -6.924 10.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -16.764 -6.495 11.578 1.00 0.00 H new ATOM 730 N LEU A 44 -12.402 -0.417 12.589 1.00 0.00 N ATOM 731 CA LEU A 44 -11.978 0.636 13.499 1.00 0.00 C ATOM 732 C LEU A 44 -11.410 1.820 12.719 1.00 0.00 C ATOM 733 O LEU A 44 -10.591 2.577 13.237 1.00 0.00 O ATOM 734 CB LEU A 44 -10.925 0.101 14.475 1.00 0.00 C ATOM 735 CG LEU A 44 -11.391 -1.045 15.376 1.00 0.00 C ATOM 736 CD1 LEU A 44 -10.248 -1.528 16.254 1.00 0.00 C ATOM 737 CD2 LEU A 44 -12.568 -0.606 16.235 1.00 0.00 C ATOM 0 H LEU A 44 -11.649 -0.818 12.030 1.00 0.00 H new ATOM 0 HA LEU A 44 -12.847 0.973 14.064 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -10.061 -0.237 13.902 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -10.587 0.923 15.106 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.715 -1.870 14.742 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.596 -2.343 16.889 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.431 -1.881 15.625 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.897 -0.707 16.878 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -12.885 -1.434 16.869 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -12.268 0.235 16.860 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -13.395 -0.304 15.592 1.00 0.00 H new ATOM 749 N LEU A 45 -11.861 1.988 11.484 1.00 0.00 N ATOM 750 CA LEU A 45 -11.322 3.023 10.610 1.00 0.00 C ATOM 751 C LEU A 45 -11.740 4.417 11.066 1.00 0.00 C ATOM 752 O LEU A 45 -12.920 4.768 11.025 1.00 0.00 O ATOM 753 CB LEU A 45 -11.787 2.797 9.171 1.00 0.00 C ATOM 754 CG LEU A 45 -11.282 3.824 8.156 1.00 0.00 C ATOM 755 CD1 LEU A 45 -9.768 3.767 8.055 1.00 0.00 C ATOM 756 CD2 LEU A 45 -11.917 3.585 6.798 1.00 0.00 C ATOM 0 H LEU A 45 -12.598 1.422 11.064 1.00 0.00 H new ATOM 0 HA LEU A 45 -10.235 2.958 10.659 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -11.464 1.806 8.853 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.877 2.798 9.154 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.568 4.819 8.498 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -9.424 4.503 7.329 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -9.330 3.985 9.029 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -9.462 2.771 7.735 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.547 4.324 6.088 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -11.661 2.585 6.447 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -13.000 3.673 6.882 1.00 0.00 H new ATOM 768 N SER A 46 -10.763 5.202 11.492 1.00 0.00 N ATOM 769 CA SER A 46 -10.994 6.581 11.882 1.00 0.00 C ATOM 770 C SER A 46 -10.794 7.525 10.693 1.00 0.00 C ATOM 771 O SER A 46 -10.046 7.217 9.763 1.00 0.00 O ATOM 772 CB SER A 46 -10.059 6.943 13.038 1.00 0.00 C ATOM 773 OG SER A 46 -9.039 5.963 13.182 1.00 0.00 O ATOM 0 H SER A 46 -9.792 4.901 11.576 1.00 0.00 H new ATOM 0 HA SER A 46 -12.026 6.692 12.214 1.00 0.00 H new ATOM 0 HB2 SER A 46 -9.610 7.920 12.857 1.00 0.00 H new ATOM 0 HB3 SER A 46 -10.629 7.021 13.964 1.00 0.00 H new ATOM 0 HG SER A 46 -8.161 6.386 13.075 1.00 0.00 H new ATOM 779 N GLU A 47 -11.477 8.665 10.733 1.00 0.00 N ATOM 780 CA GLU A 47 -11.433 9.655 9.653 1.00 0.00 C ATOM 781 C GLU A 47 -10.010 10.116 9.349 1.00 0.00 C ATOM 782 O GLU A 47 -9.686 10.417 8.201 1.00 0.00 O ATOM 783 CB GLU A 47 -12.291 10.867 10.026 1.00 0.00 C ATOM 784 CG GLU A 47 -13.420 11.151 9.046 1.00 0.00 C ATOM 785 CD GLU A 47 -14.398 9.998 8.915 1.00 0.00 C ATOM 786 OE1 GLU A 47 -14.457 9.145 9.821 1.00 0.00 O ATOM 787 OE2 GLU A 47 -15.108 9.928 7.888 1.00 0.00 O ATOM 0 H GLU A 47 -12.077 8.932 11.513 1.00 0.00 H new ATOM 0 HA GLU A 47 -11.825 9.175 8.756 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -12.716 10.708 11.017 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -11.650 11.746 10.091 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -13.959 12.042 9.370 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -12.996 11.373 8.067 1.00 0.00 H new ATOM 794 N THR A 48 -9.165 10.166 10.370 1.00 0.00 N ATOM 795 CA THR A 48 -7.783 10.590 10.190 1.00 0.00 C ATOM 796 C THR A 48 -7.027 9.626 9.264 1.00 0.00 C ATOM 797 O THR A 48 -6.233 10.053 8.423 1.00 0.00 O ATOM 798 CB THR A 48 -7.060 10.747 11.551 1.00 0.00 C ATOM 799 OG1 THR A 48 -5.652 10.944 11.360 1.00 0.00 O ATOM 800 CG2 THR A 48 -7.302 9.543 12.446 1.00 0.00 C ATOM 0 H THR A 48 -9.411 9.919 11.329 1.00 0.00 H new ATOM 0 HA THR A 48 -7.795 11.569 9.712 1.00 0.00 H new ATOM 0 HB THR A 48 -7.474 11.627 12.043 1.00 0.00 H new ATOM 0 HG1 THR A 48 -5.214 11.042 12.231 1.00 0.00 H new ATOM 0 HG21 THR A 48 -6.782 9.683 13.393 1.00 0.00 H new ATOM 0 HG22 THR A 48 -8.371 9.436 12.631 1.00 0.00 H new ATOM 0 HG23 THR A 48 -6.927 8.644 11.956 1.00 0.00 H new ATOM 808 N GLU A 49 -7.313 8.329 9.391 1.00 0.00 N ATOM 809 CA GLU A 49 -6.742 7.323 8.497 1.00 0.00 C ATOM 810 C GLU A 49 -7.522 7.266 7.189 1.00 0.00 C ATOM 811 O GLU A 49 -7.035 6.744 6.192 1.00 0.00 O ATOM 812 CB GLU A 49 -6.754 5.929 9.137 1.00 0.00 C ATOM 813 CG GLU A 49 -5.622 5.665 10.120 1.00 0.00 C ATOM 814 CD GLU A 49 -5.719 6.494 11.380 1.00 0.00 C ATOM 815 OE1 GLU A 49 -6.796 6.501 12.010 1.00 0.00 O ATOM 816 OE2 GLU A 49 -4.709 7.122 11.761 1.00 0.00 O ATOM 0 H GLU A 49 -7.937 7.952 10.105 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.710 7.616 8.304 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.704 5.791 9.654 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.710 5.181 8.345 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.622 4.608 10.388 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.670 5.870 9.631 1.00 0.00 H new ATOM 823 N LYS A 50 -8.730 7.819 7.201 1.00 0.00 N ATOM 824 CA LYS A 50 -9.634 7.732 6.057 1.00 0.00 C ATOM 825 C LYS A 50 -9.277 8.768 4.990 1.00 0.00 C ATOM 826 O LYS A 50 -9.711 8.671 3.843 1.00 0.00 O ATOM 827 CB LYS A 50 -11.081 7.921 6.519 1.00 0.00 C ATOM 828 CG LYS A 50 -12.121 7.525 5.478 1.00 0.00 C ATOM 829 CD LYS A 50 -13.535 7.718 6.000 1.00 0.00 C ATOM 830 CE LYS A 50 -13.789 6.890 7.252 1.00 0.00 C ATOM 831 NZ LYS A 50 -15.123 7.178 7.840 1.00 0.00 N ATOM 0 H LYS A 50 -9.109 8.336 7.995 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.527 6.743 5.612 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.243 7.332 7.422 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.232 8.966 6.789 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.980 8.122 4.577 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -11.976 6.482 5.196 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -13.701 8.772 6.221 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.250 7.438 5.227 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -13.720 5.830 7.007 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -13.014 7.098 7.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.082 7.054 8.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.395 8.157 7.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.827 6.525 7.441 1.00 0.00 H new ATOM 845 N ARG A 51 -8.483 9.755 5.373 1.00 0.00 N ATOM 846 CA ARG A 51 -8.070 10.815 4.453 1.00 0.00 C ATOM 847 C ARG A 51 -7.280 10.272 3.249 1.00 0.00 C ATOM 848 O ARG A 51 -7.624 10.585 2.109 1.00 0.00 O ATOM 849 CB ARG A 51 -7.259 11.889 5.201 1.00 0.00 C ATOM 850 CG ARG A 51 -6.812 13.055 4.333 1.00 0.00 C ATOM 851 CD ARG A 51 -7.984 13.919 3.895 1.00 0.00 C ATOM 852 NE ARG A 51 -7.542 15.089 3.134 1.00 0.00 N ATOM 853 CZ ARG A 51 -8.094 16.300 3.228 1.00 0.00 C ATOM 854 NH1 ARG A 51 -9.148 16.494 4.012 1.00 0.00 N ATOM 855 NH2 ARG A 51 -7.601 17.307 2.516 1.00 0.00 N ATOM 0 H ARG A 51 -8.108 9.849 6.317 1.00 0.00 H new ATOM 0 HA ARG A 51 -8.977 11.270 4.055 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -7.861 12.274 6.024 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -6.379 11.421 5.642 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.098 13.666 4.885 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.293 12.674 3.453 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -8.666 13.325 3.286 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.543 14.246 4.772 1.00 0.00 H new ATOM 0 HE ARG A 51 -6.760 14.971 2.489 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.538 15.716 4.544 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.568 17.421 4.082 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -6.803 17.153 1.900 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -8.021 18.234 2.585 1.00 0.00 H new ATOM 869 N PRO A 52 -6.214 9.459 3.457 1.00 0.00 N ATOM 870 CA PRO A 52 -5.409 8.932 2.345 1.00 0.00 C ATOM 871 C PRO A 52 -6.199 8.028 1.409 1.00 0.00 C ATOM 872 O PRO A 52 -5.782 7.787 0.279 1.00 0.00 O ATOM 873 CB PRO A 52 -4.283 8.147 3.031 1.00 0.00 C ATOM 874 CG PRO A 52 -4.262 8.647 4.434 1.00 0.00 C ATOM 875 CD PRO A 52 -5.681 9.011 4.758 1.00 0.00 C ATOM 0 HA PRO A 52 -5.049 9.740 1.708 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -4.473 7.074 2.997 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -3.326 8.317 2.537 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.889 7.883 5.116 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.604 9.511 4.532 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.237 8.159 5.150 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -5.734 9.799 5.509 1.00 0.00 H new ATOM 883 N PHE A 53 -7.346 7.549 1.872 1.00 0.00 N ATOM 884 CA PHE A 53 -8.248 6.792 1.018 1.00 0.00 C ATOM 885 C PHE A 53 -8.648 7.640 -0.173 1.00 0.00 C ATOM 886 O PHE A 53 -8.730 7.161 -1.301 1.00 0.00 O ATOM 887 CB PHE A 53 -9.518 6.396 1.768 1.00 0.00 C ATOM 888 CG PHE A 53 -9.354 5.287 2.761 1.00 0.00 C ATOM 889 CD1 PHE A 53 -8.571 5.446 3.890 1.00 0.00 C ATOM 890 CD2 PHE A 53 -10.013 4.087 2.573 1.00 0.00 C ATOM 891 CE1 PHE A 53 -8.454 4.429 4.817 1.00 0.00 C ATOM 892 CE2 PHE A 53 -9.898 3.068 3.494 1.00 0.00 C ATOM 893 CZ PHE A 53 -9.116 3.238 4.617 1.00 0.00 C ATOM 0 H PHE A 53 -7.672 7.671 2.831 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.726 5.891 0.697 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.902 7.274 2.288 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -10.274 6.101 1.040 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.045 6.376 4.048 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -10.625 3.946 1.694 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.844 4.567 5.698 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -10.421 2.136 3.336 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.023 2.439 5.338 1.00 0.00 H new ATOM 903 N ILE A 54 -8.867 8.917 0.086 1.00 0.00 N ATOM 904 CA ILE A 54 -9.382 9.802 -0.935 1.00 0.00 C ATOM 905 C ILE A 54 -8.238 10.259 -1.840 1.00 0.00 C ATOM 906 O ILE A 54 -8.414 10.458 -3.042 1.00 0.00 O ATOM 907 CB ILE A 54 -10.079 11.034 -0.312 1.00 0.00 C ATOM 908 CG1 ILE A 54 -11.182 10.593 0.659 1.00 0.00 C ATOM 909 CG2 ILE A 54 -10.655 11.934 -1.396 1.00 0.00 C ATOM 910 CD1 ILE A 54 -12.271 9.754 0.018 1.00 0.00 C ATOM 0 H ILE A 54 -8.697 9.359 0.989 1.00 0.00 H new ATOM 0 HA ILE A 54 -10.122 9.255 -1.520 1.00 0.00 H new ATOM 0 HB ILE A 54 -9.333 11.602 0.244 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.730 10.024 1.471 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.635 11.479 1.104 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -11.140 12.794 -0.935 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.852 12.277 -2.049 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -11.385 11.376 -1.982 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -13.012 9.483 0.770 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -12.752 10.326 -0.775 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -11.833 8.849 -0.402 1.00 0.00 H new ATOM 922 N ASP A 55 -7.056 10.398 -1.244 1.00 0.00 N ATOM 923 CA ASP A 55 -5.867 10.833 -1.975 1.00 0.00 C ATOM 924 C ASP A 55 -5.397 9.746 -2.931 1.00 0.00 C ATOM 925 O ASP A 55 -5.145 10.012 -4.106 1.00 0.00 O ATOM 926 CB ASP A 55 -4.740 11.206 -1.008 1.00 0.00 C ATOM 927 CG ASP A 55 -3.518 11.752 -1.726 1.00 0.00 C ATOM 928 OD1 ASP A 55 -3.580 12.893 -2.232 1.00 0.00 O ATOM 929 OD2 ASP A 55 -2.480 11.054 -1.769 1.00 0.00 O ATOM 0 H ASP A 55 -6.895 10.215 -0.253 1.00 0.00 H new ATOM 0 HA ASP A 55 -6.133 11.717 -2.554 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.104 11.950 -0.299 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.456 10.327 -0.429 1.00 0.00 H new ATOM 934 N GLU A 56 -5.295 8.517 -2.429 1.00 0.00 N ATOM 935 CA GLU A 56 -4.909 7.383 -3.260 1.00 0.00 C ATOM 936 C GLU A 56 -5.904 7.194 -4.401 1.00 0.00 C ATOM 937 O GLU A 56 -5.525 6.826 -5.511 1.00 0.00 O ATOM 938 CB GLU A 56 -4.810 6.105 -2.428 1.00 0.00 C ATOM 939 CG GLU A 56 -3.624 6.079 -1.477 1.00 0.00 C ATOM 940 CD GLU A 56 -2.298 6.200 -2.198 1.00 0.00 C ATOM 941 OE1 GLU A 56 -2.006 5.342 -3.059 1.00 0.00 O ATOM 942 OE2 GLU A 56 -1.547 7.154 -1.913 1.00 0.00 O ATOM 0 H GLU A 56 -5.474 8.283 -1.452 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.927 7.593 -3.683 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.728 5.986 -1.852 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.743 5.250 -3.100 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.720 6.895 -0.760 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.640 5.150 -0.907 1.00 0.00 H new ATOM 949 N ALA A 57 -7.181 7.462 -4.122 1.00 0.00 N ATOM 950 CA ALA A 57 -8.215 7.418 -5.150 1.00 0.00 C ATOM 951 C ALA A 57 -7.887 8.384 -6.285 1.00 0.00 C ATOM 952 O ALA A 57 -7.974 8.030 -7.461 1.00 0.00 O ATOM 953 CB ALA A 57 -9.575 7.749 -4.552 1.00 0.00 C ATOM 0 H ALA A 57 -7.521 7.711 -3.193 1.00 0.00 H new ATOM 0 HA ALA A 57 -8.250 6.407 -5.556 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -10.335 7.712 -5.333 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -9.817 7.024 -3.775 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -9.549 8.749 -4.119 1.00 0.00 H new ATOM 959 N LYS A 58 -7.494 9.598 -5.916 1.00 0.00 N ATOM 960 CA LYS A 58 -7.111 10.615 -6.888 1.00 0.00 C ATOM 961 C LYS A 58 -5.903 10.156 -7.696 1.00 0.00 C ATOM 962 O LYS A 58 -5.870 10.301 -8.920 1.00 0.00 O ATOM 963 CB LYS A 58 -6.784 11.931 -6.182 1.00 0.00 C ATOM 964 CG LYS A 58 -7.955 12.537 -5.427 1.00 0.00 C ATOM 965 CD LYS A 58 -7.519 13.755 -4.634 1.00 0.00 C ATOM 966 CE LYS A 58 -8.700 14.454 -3.978 1.00 0.00 C ATOM 967 NZ LYS A 58 -8.266 15.645 -3.198 1.00 0.00 N ATOM 0 H LYS A 58 -7.432 9.903 -4.945 1.00 0.00 H new ATOM 0 HA LYS A 58 -7.952 10.771 -7.564 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -5.964 11.763 -5.484 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -6.431 12.650 -6.921 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -8.739 12.818 -6.130 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -8.382 11.794 -4.754 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -6.804 13.454 -3.868 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -7.004 14.453 -5.294 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -9.414 14.759 -4.743 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -9.217 13.756 -3.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -9.096 16.097 -2.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -7.604 15.349 -2.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -7.794 16.322 -3.831 1.00 0.00 H new ATOM 981 N ARG A 59 -4.918 9.596 -7.000 1.00 0.00 N ATOM 982 CA ARG A 59 -3.697 9.119 -7.636 1.00 0.00 C ATOM 983 C ARG A 59 -4.006 8.007 -8.633 1.00 0.00 C ATOM 984 O ARG A 59 -3.552 8.043 -9.774 1.00 0.00 O ATOM 985 CB ARG A 59 -2.709 8.611 -6.585 1.00 0.00 C ATOM 986 CG ARG A 59 -2.366 9.641 -5.525 1.00 0.00 C ATOM 987 CD ARG A 59 -1.421 9.075 -4.479 1.00 0.00 C ATOM 988 NE ARG A 59 -0.058 8.908 -4.987 1.00 0.00 N ATOM 989 CZ ARG A 59 0.944 8.398 -4.271 1.00 0.00 C ATOM 990 NH1 ARG A 59 0.714 7.883 -3.073 1.00 0.00 N ATOM 991 NH2 ARG A 59 2.173 8.375 -4.769 1.00 0.00 N ATOM 0 H ARG A 59 -4.944 9.461 -5.989 1.00 0.00 H new ATOM 0 HA ARG A 59 -3.247 9.955 -8.172 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.128 7.729 -6.101 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.792 8.295 -7.083 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.908 10.511 -5.997 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -3.281 9.985 -5.042 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.404 9.737 -3.613 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.798 8.111 -4.136 1.00 0.00 H new ATOM 0 HE ARG A 59 0.136 9.199 -5.945 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -0.233 7.875 -2.694 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.484 7.494 -2.529 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.353 8.748 -5.701 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.939 7.984 -4.220 1.00 0.00 H new ATOM 1005 N LEU A 60 -4.797 7.032 -8.198 1.00 0.00 N ATOM 1006 CA LEU A 60 -5.161 5.902 -9.046 1.00 0.00 C ATOM 1007 C LEU A 60 -5.999 6.359 -10.235 1.00 0.00 C ATOM 1008 O LEU A 60 -5.909 5.794 -11.326 1.00 0.00 O ATOM 1009 CB LEU A 60 -5.927 4.853 -8.238 1.00 0.00 C ATOM 1010 CG LEU A 60 -5.140 4.207 -7.093 1.00 0.00 C ATOM 1011 CD1 LEU A 60 -6.016 3.219 -6.336 1.00 0.00 C ATOM 1012 CD2 LEU A 60 -3.896 3.514 -7.623 1.00 0.00 C ATOM 0 H LEU A 60 -5.199 7.001 -7.261 1.00 0.00 H new ATOM 0 HA LEU A 60 -4.241 5.456 -9.425 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -6.822 5.318 -7.825 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -6.260 4.068 -8.916 1.00 0.00 H new ATOM 0 HG LEU A 60 -4.829 4.993 -6.405 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -5.441 2.769 -5.526 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -6.879 3.741 -5.922 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -6.356 2.438 -7.017 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -3.351 3.062 -6.795 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -4.186 2.739 -8.333 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -3.258 4.243 -8.122 1.00 0.00 H new ATOM 1024 N ARG A 61 -6.813 7.388 -10.023 1.00 0.00 N ATOM 1025 CA ARG A 61 -7.632 7.939 -11.091 1.00 0.00 C ATOM 1026 C ARG A 61 -6.742 8.615 -12.126 1.00 0.00 C ATOM 1027 O ARG A 61 -6.957 8.472 -13.331 1.00 0.00 O ATOM 1028 CB ARG A 61 -8.653 8.934 -10.537 1.00 0.00 C ATOM 1029 CG ARG A 61 -9.777 9.247 -11.509 1.00 0.00 C ATOM 1030 CD ARG A 61 -10.785 10.209 -10.909 1.00 0.00 C ATOM 1031 NE ARG A 61 -10.250 11.563 -10.784 1.00 0.00 N ATOM 1032 CZ ARG A 61 -10.998 12.640 -10.542 1.00 0.00 C ATOM 1033 NH1 ARG A 61 -12.295 12.519 -10.285 1.00 0.00 N ATOM 1034 NH2 ARG A 61 -10.435 13.837 -10.524 1.00 0.00 N ATOM 0 H ARG A 61 -6.921 7.855 -9.123 1.00 0.00 H new ATOM 0 HA ARG A 61 -8.179 7.124 -11.566 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -9.079 8.533 -9.617 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.142 9.860 -10.274 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -9.361 9.677 -12.420 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -10.280 8.323 -11.793 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -11.680 10.230 -11.531 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -11.089 9.848 -9.926 1.00 0.00 H new ATOM 0 HE ARG A 61 -9.244 11.692 -10.888 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -12.728 11.596 -10.271 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -12.858 13.349 -10.101 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.434 13.932 -10.695 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -11.002 14.665 -10.339 1.00 0.00 H new ATOM 1048 N ALA A 62 -5.733 9.334 -11.643 1.00 0.00 N ATOM 1049 CA ALA A 62 -4.771 9.989 -12.517 1.00 0.00 C ATOM 1050 C ALA A 62 -3.980 8.957 -13.310 1.00 0.00 C ATOM 1051 O ALA A 62 -3.759 9.119 -14.506 1.00 0.00 O ATOM 1052 CB ALA A 62 -3.832 10.879 -11.714 1.00 0.00 C ATOM 0 H ALA A 62 -5.562 9.477 -10.648 1.00 0.00 H new ATOM 0 HA ALA A 62 -5.320 10.617 -13.219 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.121 11.359 -12.387 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -4.411 11.642 -11.193 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.291 10.274 -10.986 1.00 0.00 H new ATOM 1058 N LEU A 63 -3.575 7.887 -12.637 1.00 0.00 N ATOM 1059 CA LEU A 63 -2.854 6.796 -13.282 1.00 0.00 C ATOM 1060 C LEU A 63 -3.706 6.133 -14.343 1.00 0.00 C ATOM 1061 O LEU A 63 -3.193 5.616 -15.333 1.00 0.00 O ATOM 1062 CB LEU A 63 -2.401 5.763 -12.245 1.00 0.00 C ATOM 1063 CG LEU A 63 -1.417 6.283 -11.193 1.00 0.00 C ATOM 1064 CD1 LEU A 63 -1.081 5.192 -10.190 1.00 0.00 C ATOM 1065 CD2 LEU A 63 -0.152 6.814 -11.856 1.00 0.00 C ATOM 0 H LEU A 63 -3.735 7.751 -11.639 1.00 0.00 H new ATOM 0 HA LEU A 63 -1.973 7.217 -13.766 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -3.282 5.374 -11.734 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -1.940 4.925 -12.768 1.00 0.00 H new ATOM 0 HG LEU A 63 -1.891 7.105 -10.657 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -0.381 5.581 -9.451 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -1.992 4.865 -9.690 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -0.629 4.347 -10.709 1.00 0.00 H new ATOM 0 HD21 LEU A 63 0.534 7.179 -11.091 1.00 0.00 H new ATOM 0 HD22 LEU A 63 0.326 6.014 -12.421 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.410 7.630 -12.531 1.00 0.00 H new ATOM 1077 N HIS A 64 -5.008 6.157 -14.147 1.00 0.00 N ATOM 1078 CA HIS A 64 -5.902 5.554 -15.106 1.00 0.00 C ATOM 1079 C HIS A 64 -6.121 6.476 -16.305 1.00 0.00 C ATOM 1080 O HIS A 64 -6.144 6.019 -17.448 1.00 0.00 O ATOM 1081 CB HIS A 64 -7.240 5.184 -14.453 1.00 0.00 C ATOM 1082 CG HIS A 64 -8.214 4.521 -15.385 1.00 0.00 C ATOM 1083 ND1 HIS A 64 -8.237 3.163 -15.607 1.00 0.00 N ATOM 1084 CD2 HIS A 64 -9.211 5.039 -16.146 1.00 0.00 C ATOM 1085 CE1 HIS A 64 -9.197 2.872 -16.463 1.00 0.00 C ATOM 1086 NE2 HIS A 64 -9.804 3.992 -16.804 1.00 0.00 N ATOM 0 H HIS A 64 -5.465 6.583 -13.341 1.00 0.00 H new ATOM 0 HA HIS A 64 -5.436 4.636 -15.466 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -7.049 4.519 -13.611 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -7.697 6.087 -14.049 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -9.486 6.081 -16.220 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -9.444 1.884 -16.823 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -10.588 4.067 -17.452 1.00 0.00 H new