USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 407 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 19 GLN : amide:sc= -0.359 K(o=-0.59,f=-4.5!) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= -0.23 USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 21 ASN : amide:sc= -2.78! C(o=-2.8!,f=-5.1!) USER MOD Single : A 14 LYS NZ :NH3+ -176:sc= -1.27 (180deg=-1.44) USER MOD Single : A 16 ASN :FLIP amide:sc= 0.11 F(o=-3.9!,f=0.11) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.0033) USER MOD Single : A 36 THR OG1 : rot -36:sc= 0.489 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN :FLIP amide:sc= -0.262 F(o=-3.5!,f=-0.26) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 116 N LEU A 9 -11.823 -3.990 -0.304 1.00 0.00 N ATOM 117 CA LEU A 9 -11.256 -2.768 0.253 1.00 0.00 C ATOM 118 C LEU A 9 -10.328 -2.106 -0.760 1.00 0.00 C ATOM 119 O LEU A 9 -9.272 -2.642 -1.092 1.00 0.00 O ATOM 120 CB LEU A 9 -10.494 -3.081 1.547 1.00 0.00 C ATOM 121 CG LEU A 9 -10.169 -1.875 2.435 1.00 0.00 C ATOM 122 CD1 LEU A 9 -9.819 -2.334 3.842 1.00 0.00 C ATOM 123 CD2 LEU A 9 -9.022 -1.061 1.849 1.00 0.00 C ATOM 0 HA LEU A 9 -12.068 -2.078 0.483 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -11.081 -3.791 2.130 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.560 -3.579 1.286 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.053 -1.239 2.480 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.590 -1.467 4.461 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.664 -2.873 4.270 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.951 -2.992 3.805 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.811 -0.211 2.498 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.134 -1.688 1.771 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.300 -0.701 0.858 1.00 0.00 H new ATOM 135 N VAL A 10 -10.730 -0.936 -1.247 1.00 0.00 N ATOM 136 CA VAL A 10 -9.935 -0.205 -2.227 1.00 0.00 C ATOM 137 C VAL A 10 -9.168 0.932 -1.562 1.00 0.00 C ATOM 138 O VAL A 10 -9.706 1.644 -0.713 1.00 0.00 O ATOM 139 CB VAL A 10 -10.819 0.373 -3.349 1.00 0.00 C ATOM 140 CG1 VAL A 10 -9.961 0.879 -4.499 1.00 0.00 C ATOM 141 CG2 VAL A 10 -11.817 -0.669 -3.834 1.00 0.00 C ATOM 0 H VAL A 10 -11.600 -0.475 -0.980 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.231 -0.914 -2.662 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.379 1.217 -2.947 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.603 1.283 -5.282 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.293 1.661 -4.138 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.371 0.056 -4.903 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.432 -0.242 -4.626 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.280 -1.536 -4.219 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.454 -0.976 -3.005 1.00 0.00 H new ATOM 151 N VAL A 11 -7.909 1.098 -1.955 1.00 0.00 N ATOM 152 CA VAL A 11 -7.065 2.141 -1.389 1.00 0.00 C ATOM 153 C VAL A 11 -6.462 3.021 -2.483 1.00 0.00 C ATOM 154 O VAL A 11 -6.251 2.570 -3.610 1.00 0.00 O ATOM 155 CB VAL A 11 -5.936 1.528 -0.534 1.00 0.00 C ATOM 156 CG1 VAL A 11 -4.864 0.900 -1.413 1.00 0.00 C ATOM 157 CG2 VAL A 11 -5.338 2.571 0.394 1.00 0.00 C ATOM 0 H VAL A 11 -7.452 0.523 -2.663 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.696 2.762 -0.753 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.368 0.737 0.079 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.081 0.476 -0.785 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.308 0.112 -2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.434 1.662 -2.063 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.544 2.118 0.987 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.927 3.390 -0.196 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.113 2.955 1.058 1.00 0.00 H new ATOM 167 N ARG A 12 -6.189 4.281 -2.145 1.00 0.00 N ATOM 168 CA ARG A 12 -5.611 5.224 -3.100 1.00 0.00 C ATOM 169 C ARG A 12 -4.343 5.861 -2.541 1.00 0.00 C ATOM 170 O ARG A 12 -4.263 6.177 -1.353 1.00 0.00 O ATOM 171 CB ARG A 12 -6.625 6.311 -3.456 1.00 0.00 C ATOM 172 CG ARG A 12 -6.120 7.297 -4.497 1.00 0.00 C ATOM 173 CD ARG A 12 -7.196 8.299 -4.886 1.00 0.00 C ATOM 174 NE ARG A 12 -7.646 9.092 -3.746 1.00 0.00 N ATOM 175 CZ ARG A 12 -8.672 9.936 -3.791 1.00 0.00 C ATOM 176 NH1 ARG A 12 -9.351 10.103 -4.920 1.00 0.00 N ATOM 177 NH2 ARG A 12 -9.022 10.615 -2.707 1.00 0.00 N ATOM 0 H ARG A 12 -6.359 4.671 -1.218 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.350 4.670 -4.002 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.536 5.840 -3.826 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.893 6.856 -2.551 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.252 7.828 -4.106 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.789 6.755 -5.383 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.810 8.963 -5.659 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -8.046 7.769 -5.316 1.00 0.00 H new ATOM 0 HE ARG A 12 -7.144 8.993 -2.864 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -9.086 9.583 -5.756 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.138 10.751 -4.951 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -8.504 10.490 -1.837 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.809 11.262 -2.743 1.00 0.00 H new ATOM 191 N ALA A 13 -3.354 6.045 -3.409 1.00 0.00 N ATOM 192 CA ALA A 13 -2.083 6.641 -3.017 1.00 0.00 C ATOM 193 C ALA A 13 -2.262 8.063 -2.497 1.00 0.00 C ATOM 194 O ALA A 13 -3.007 8.856 -3.073 1.00 0.00 O ATOM 195 CB ALA A 13 -1.121 6.634 -4.194 1.00 0.00 C ATOM 0 H ALA A 13 -3.410 5.788 -4.395 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.671 6.041 -2.206 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.174 7.081 -3.892 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.951 5.607 -4.519 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.548 7.208 -5.016 1.00 0.00 H new ATOM 201 N LYS A 14 -1.573 8.377 -1.403 1.00 0.00 N ATOM 202 CA LYS A 14 -1.642 9.707 -0.810 1.00 0.00 C ATOM 203 C LYS A 14 -0.451 10.551 -1.252 1.00 0.00 C ATOM 204 O LYS A 14 -0.588 11.743 -1.527 1.00 0.00 O ATOM 205 CB LYS A 14 -1.678 9.613 0.715 1.00 0.00 C ATOM 206 CG LYS A 14 -2.867 8.831 1.249 1.00 0.00 C ATOM 207 CD LYS A 14 -2.857 8.766 2.769 1.00 0.00 C ATOM 208 CE LYS A 14 -3.105 10.133 3.390 1.00 0.00 C ATOM 209 NZ LYS A 14 -4.410 10.710 2.962 1.00 0.00 N ATOM 0 H LYS A 14 -0.961 7.727 -0.910 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.559 10.186 -1.153 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.758 9.143 1.063 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.699 10.620 1.132 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.792 9.298 0.910 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.852 7.820 0.841 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.621 8.067 3.109 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.897 8.379 3.111 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.085 10.047 4.476 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.299 10.811 3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.510 11.669 3.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.447 10.753 1.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.185 10.111 3.311 1.00 0.00 H new ATOM 223 N PHE A 15 0.718 9.920 -1.322 1.00 0.00 N ATOM 224 CA PHE A 15 1.939 10.606 -1.733 1.00 0.00 C ATOM 225 C PHE A 15 2.714 9.764 -2.741 1.00 0.00 C ATOM 226 O PHE A 15 2.455 8.571 -2.897 1.00 0.00 O ATOM 227 CB PHE A 15 2.826 10.898 -0.517 1.00 0.00 C ATOM 228 CG PHE A 15 2.083 11.486 0.649 1.00 0.00 C ATOM 229 CD1 PHE A 15 1.498 12.739 0.558 1.00 0.00 C ATOM 230 CD2 PHE A 15 1.971 10.783 1.839 1.00 0.00 C ATOM 231 CE1 PHE A 15 0.815 13.280 1.631 1.00 0.00 C ATOM 232 CE2 PHE A 15 1.291 11.319 2.915 1.00 0.00 C ATOM 233 CZ PHE A 15 0.712 12.569 2.810 1.00 0.00 C ATOM 0 H PHE A 15 0.845 8.933 -1.099 1.00 0.00 H new ATOM 0 HA PHE A 15 1.656 11.548 -2.202 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.307 9.973 -0.200 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.619 11.584 -0.814 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.577 13.299 -0.362 1.00 0.00 H new ATOM 0 HD2 PHE A 15 2.421 9.805 1.925 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.363 14.257 1.547 1.00 0.00 H new ATOM 0 HE2 PHE A 15 1.212 10.762 3.837 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.179 12.990 3.650 1.00 0.00 H new ATOM 243 N ASN A 16 3.667 10.393 -3.423 1.00 0.00 N ATOM 244 CA ASN A 16 4.480 9.698 -4.416 1.00 0.00 C ATOM 245 C ASN A 16 5.525 8.815 -3.741 1.00 0.00 C ATOM 246 O ASN A 16 6.575 9.294 -3.312 1.00 0.00 O ATOM 247 CB ASN A 16 5.168 10.704 -5.344 1.00 0.00 C ATOM 248 CG ASN A 16 4.203 11.375 -6.305 1.00 0.00 C ATOM 249 OD1 ASN A 16 2.956 11.551 -5.878 1.00 0.00 O flip ATOM 250 ND2 ASN A 16 4.576 11.736 -7.422 1.00 0.00 N flip ATOM 0 H ASN A 16 3.895 11.380 -3.307 1.00 0.00 H new ATOM 0 HA ASN A 16 3.820 9.064 -5.008 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.663 11.466 -4.742 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.944 10.193 -5.914 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.542 11.582 -7.711 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.919 12.189 -8.058 1.00 0.00 H new ATOM 257 N PHE A 17 5.225 7.523 -3.645 1.00 0.00 N ATOM 258 CA PHE A 17 6.135 6.569 -3.021 1.00 0.00 C ATOM 259 C PHE A 17 6.995 5.874 -4.073 1.00 0.00 C ATOM 260 O PHE A 17 6.531 5.589 -5.177 1.00 0.00 O ATOM 261 CB PHE A 17 5.343 5.534 -2.220 1.00 0.00 C ATOM 262 CG PHE A 17 6.199 4.646 -1.360 1.00 0.00 C ATOM 263 CD1 PHE A 17 6.585 5.053 -0.093 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.611 3.405 -1.816 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.366 4.238 0.704 1.00 0.00 C ATOM 266 CE2 PHE A 17 7.394 2.585 -1.025 1.00 0.00 C ATOM 267 CZ PHE A 17 7.772 3.001 0.237 1.00 0.00 C ATOM 0 H PHE A 17 4.358 7.113 -3.992 1.00 0.00 H new ATOM 0 HA PHE A 17 6.794 7.114 -2.345 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.623 6.052 -1.587 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.772 4.914 -2.911 1.00 0.00 H new ATOM 0 HD1 PHE A 17 6.272 6.018 0.276 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.317 3.074 -2.801 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.659 4.566 1.690 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.710 1.620 -1.393 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.383 2.362 0.857 1.00 0.00 H new ATOM 277 N GLN A 18 8.249 5.604 -3.723 1.00 0.00 N ATOM 278 CA GLN A 18 9.173 4.941 -4.636 1.00 0.00 C ATOM 279 C GLN A 18 9.629 3.601 -4.066 1.00 0.00 C ATOM 280 O GLN A 18 10.068 3.522 -2.919 1.00 0.00 O ATOM 281 CB GLN A 18 10.386 5.836 -4.903 1.00 0.00 C ATOM 282 CG GLN A 18 11.287 5.328 -6.015 1.00 0.00 C ATOM 283 CD GLN A 18 12.465 6.246 -6.277 1.00 0.00 C ATOM 284 OE1 GLN A 18 13.533 6.088 -5.686 1.00 0.00 O ATOM 285 NE2 GLN A 18 12.275 7.215 -7.164 1.00 0.00 N ATOM 0 H GLN A 18 8.648 5.834 -2.813 1.00 0.00 H new ATOM 0 HA GLN A 18 8.652 4.758 -5.576 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.039 6.837 -5.158 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.970 5.925 -3.987 1.00 0.00 H new ATOM 0 HG2 GLN A 18 11.655 4.336 -5.754 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.704 5.221 -6.930 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.373 7.309 -7.631 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.031 7.865 -7.379 1.00 0.00 H new ATOM 294 N GLN A 19 9.517 2.551 -4.874 1.00 0.00 N ATOM 295 CA GLN A 19 9.915 1.213 -4.448 1.00 0.00 C ATOM 296 C GLN A 19 11.408 0.988 -4.679 1.00 0.00 C ATOM 297 O GLN A 19 12.080 1.812 -5.300 1.00 0.00 O ATOM 298 CB GLN A 19 9.102 0.155 -5.198 1.00 0.00 C ATOM 299 CG GLN A 19 9.389 0.108 -6.692 1.00 0.00 C ATOM 300 CD GLN A 19 8.508 -0.887 -7.424 1.00 0.00 C ATOM 301 OE1 GLN A 19 8.056 -1.876 -6.847 1.00 0.00 O ATOM 302 NE2 GLN A 19 8.266 -0.632 -8.705 1.00 0.00 N ATOM 0 H GLN A 19 9.154 2.600 -5.826 1.00 0.00 H new ATOM 0 HA GLN A 19 9.716 1.123 -3.380 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.310 -0.824 -4.766 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.040 0.351 -5.047 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.242 1.100 -7.118 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.435 -0.154 -6.849 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.661 0.200 -9.143 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.685 -1.268 -9.251 1.00 0.00 H new ATOM 311 N THR A 20 11.919 -0.131 -4.174 1.00 0.00 N ATOM 312 CA THR A 20 13.330 -0.466 -4.325 1.00 0.00 C ATOM 313 C THR A 20 13.537 -1.461 -5.463 1.00 0.00 C ATOM 314 O THR A 20 14.545 -1.412 -6.169 1.00 0.00 O ATOM 315 CB THR A 20 13.911 -1.060 -3.029 1.00 0.00 C ATOM 316 OG1 THR A 20 13.234 -2.280 -2.701 1.00 0.00 O ATOM 317 CG2 THR A 20 13.779 -0.078 -1.874 1.00 0.00 C ATOM 0 H THR A 20 11.376 -0.822 -3.656 1.00 0.00 H new ATOM 0 HA THR A 20 13.852 0.463 -4.554 1.00 0.00 H new ATOM 0 HB THR A 20 14.969 -1.263 -3.194 1.00 0.00 H new ATOM 0 HG1 THR A 20 13.611 -2.652 -1.876 1.00 0.00 H new ATOM 0 HG21 THR A 20 14.197 -0.521 -0.970 1.00 0.00 H new ATOM 0 HG22 THR A 20 14.319 0.838 -2.112 1.00 0.00 H new ATOM 0 HG23 THR A 20 12.726 0.153 -1.712 1.00 0.00 H new ATOM 325 N ASN A 21 12.575 -2.363 -5.633 1.00 0.00 N ATOM 326 CA ASN A 21 12.646 -3.370 -6.683 1.00 0.00 C ATOM 327 C ASN A 21 11.248 -3.776 -7.140 1.00 0.00 C ATOM 328 O ASN A 21 10.253 -3.418 -6.512 1.00 0.00 O ATOM 329 CB ASN A 21 13.416 -4.593 -6.185 1.00 0.00 C ATOM 330 CG ASN A 21 12.740 -5.269 -5.008 1.00 0.00 C ATOM 331 OD1 ASN A 21 11.994 -4.638 -4.258 1.00 0.00 O ATOM 332 ND2 ASN A 21 13.005 -6.558 -4.835 1.00 0.00 N ATOM 0 H ASN A 21 11.736 -2.416 -5.055 1.00 0.00 H new ATOM 0 HA ASN A 21 13.173 -2.942 -7.536 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.519 -5.309 -7.000 1.00 0.00 H new ATOM 0 HB3 ASN A 21 14.423 -4.291 -5.896 1.00 0.00 H new ATOM 0 HD21 ASN A 21 12.584 -7.065 -4.056 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.629 -7.042 -5.481 1.00 0.00 H new ATOM 339 N GLU A 22 11.182 -4.524 -8.238 1.00 0.00 N ATOM 340 CA GLU A 22 9.905 -4.970 -8.787 1.00 0.00 C ATOM 341 C GLU A 22 9.134 -5.822 -7.781 1.00 0.00 C ATOM 342 O GLU A 22 7.906 -5.895 -7.833 1.00 0.00 O ATOM 343 CB GLU A 22 10.127 -5.764 -10.077 1.00 0.00 C ATOM 344 CG GLU A 22 10.995 -6.998 -9.891 1.00 0.00 C ATOM 345 CD GLU A 22 11.049 -7.865 -11.134 1.00 0.00 C ATOM 346 OE1 GLU A 22 11.865 -7.568 -12.031 1.00 0.00 O ATOM 347 OE2 GLU A 22 10.271 -8.839 -11.212 1.00 0.00 O ATOM 0 H GLU A 22 11.998 -4.834 -8.765 1.00 0.00 H new ATOM 0 HA GLU A 22 9.312 -4.082 -9.008 1.00 0.00 H new ATOM 0 HB2 GLU A 22 9.160 -6.068 -10.478 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.590 -5.113 -10.819 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.006 -6.690 -9.623 1.00 0.00 H new ATOM 0 HG3 GLU A 22 10.610 -7.587 -9.058 1.00 0.00 H new ATOM 354 N ASP A 23 9.858 -6.465 -6.869 1.00 0.00 N ATOM 355 CA ASP A 23 9.232 -7.310 -5.854 1.00 0.00 C ATOM 356 C ASP A 23 8.237 -6.510 -5.020 1.00 0.00 C ATOM 357 O ASP A 23 7.324 -7.075 -4.414 1.00 0.00 O ATOM 358 CB ASP A 23 10.297 -7.926 -4.945 1.00 0.00 C ATOM 359 CG ASP A 23 9.704 -8.870 -3.916 1.00 0.00 C ATOM 360 OD1 ASP A 23 9.304 -8.393 -2.835 1.00 0.00 O ATOM 361 OD2 ASP A 23 9.644 -10.086 -4.192 1.00 0.00 O ATOM 0 H ASP A 23 10.875 -6.418 -6.811 1.00 0.00 H new ATOM 0 HA ASP A 23 8.693 -8.109 -6.364 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.022 -8.466 -5.554 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.839 -7.130 -4.434 1.00 0.00 H new ATOM 366 N GLU A 24 8.420 -5.195 -4.995 1.00 0.00 N ATOM 367 CA GLU A 24 7.541 -4.311 -4.240 1.00 0.00 C ATOM 368 C GLU A 24 6.479 -3.710 -5.161 1.00 0.00 C ATOM 369 O GLU A 24 6.130 -4.304 -6.181 1.00 0.00 O ATOM 370 CB GLU A 24 8.361 -3.205 -3.570 1.00 0.00 C ATOM 371 CG GLU A 24 7.744 -2.676 -2.285 1.00 0.00 C ATOM 372 CD GLU A 24 8.649 -1.695 -1.565 1.00 0.00 C ATOM 373 OE1 GLU A 24 8.703 -0.519 -1.984 1.00 0.00 O ATOM 374 OE2 GLU A 24 9.303 -2.102 -0.582 1.00 0.00 O ATOM 0 H GLU A 24 9.172 -4.716 -5.491 1.00 0.00 H new ATOM 0 HA GLU A 24 7.037 -4.889 -3.465 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.359 -3.586 -3.353 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.481 -2.379 -4.271 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.796 -2.189 -2.515 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.520 -3.512 -1.622 1.00 0.00 H new ATOM 381 N LEU A 25 5.968 -2.535 -4.804 1.00 0.00 N ATOM 382 CA LEU A 25 4.945 -1.878 -5.610 1.00 0.00 C ATOM 383 C LEU A 25 5.065 -0.361 -5.516 1.00 0.00 C ATOM 384 O LEU A 25 4.928 0.219 -4.438 1.00 0.00 O ATOM 385 CB LEU A 25 3.551 -2.326 -5.156 1.00 0.00 C ATOM 386 CG LEU A 25 2.406 -2.015 -6.126 1.00 0.00 C ATOM 387 CD1 LEU A 25 1.216 -2.917 -5.845 1.00 0.00 C ATOM 388 CD2 LEU A 25 1.993 -0.554 -6.025 1.00 0.00 C ATOM 0 H LEU A 25 6.244 -2.021 -3.967 1.00 0.00 H new ATOM 0 HA LEU A 25 5.093 -2.166 -6.651 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.574 -3.402 -4.982 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.331 -1.853 -4.199 1.00 0.00 H new ATOM 0 HG LEU A 25 2.759 -2.203 -7.140 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.411 -2.684 -6.542 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.512 -3.959 -5.967 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.870 -2.756 -4.824 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.179 -0.357 -6.723 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.660 -0.339 -5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.843 0.082 -6.271 1.00 0.00 H new ATOM 400 N SER A 26 5.320 0.275 -6.654 1.00 0.00 N ATOM 401 CA SER A 26 5.446 1.726 -6.710 1.00 0.00 C ATOM 402 C SER A 26 4.107 2.357 -7.070 1.00 0.00 C ATOM 403 O SER A 26 3.280 1.735 -7.736 1.00 0.00 O ATOM 404 CB SER A 26 6.508 2.131 -7.736 1.00 0.00 C ATOM 405 OG SER A 26 6.174 1.656 -9.029 1.00 0.00 O ATOM 0 H SER A 26 5.444 -0.193 -7.552 1.00 0.00 H new ATOM 0 HA SER A 26 5.754 2.085 -5.728 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.603 3.217 -7.757 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.478 1.732 -7.438 1.00 0.00 H new ATOM 0 HG SER A 26 6.866 1.929 -9.667 1.00 0.00 H new ATOM 411 N PHE A 27 3.895 3.594 -6.634 1.00 0.00 N ATOM 412 CA PHE A 27 2.644 4.289 -6.916 1.00 0.00 C ATOM 413 C PHE A 27 2.778 5.790 -6.698 1.00 0.00 C ATOM 414 O PHE A 27 3.600 6.247 -5.903 1.00 0.00 O ATOM 415 CB PHE A 27 1.521 3.734 -6.039 1.00 0.00 C ATOM 416 CG PHE A 27 1.864 3.683 -4.576 1.00 0.00 C ATOM 417 CD1 PHE A 27 1.671 4.789 -3.766 1.00 0.00 C ATOM 418 CD2 PHE A 27 2.376 2.527 -4.011 1.00 0.00 C ATOM 419 CE1 PHE A 27 1.983 4.744 -2.420 1.00 0.00 C ATOM 420 CE2 PHE A 27 2.690 2.475 -2.667 1.00 0.00 C ATOM 421 CZ PHE A 27 2.492 3.585 -1.869 1.00 0.00 C ATOM 0 H PHE A 27 4.567 4.133 -6.088 1.00 0.00 H new ATOM 0 HA PHE A 27 2.400 4.120 -7.965 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.631 4.348 -6.173 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.269 2.729 -6.379 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.272 5.698 -4.191 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.532 1.655 -4.629 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.829 5.615 -1.800 1.00 0.00 H new ATOM 0 HE2 PHE A 27 3.090 1.567 -2.240 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.735 3.546 -0.817 1.00 0.00 H new ATOM 431 N SER A 28 1.962 6.552 -7.419 1.00 0.00 N ATOM 432 CA SER A 28 1.967 8.005 -7.313 1.00 0.00 C ATOM 433 C SER A 28 0.566 8.521 -7.007 1.00 0.00 C ATOM 434 O SER A 28 -0.426 7.877 -7.350 1.00 0.00 O ATOM 435 CB SER A 28 2.483 8.631 -8.609 1.00 0.00 C ATOM 436 OG SER A 28 3.792 8.176 -8.909 1.00 0.00 O ATOM 0 H SER A 28 1.285 6.183 -8.087 1.00 0.00 H new ATOM 0 HA SER A 28 2.631 8.288 -6.496 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.811 8.382 -9.430 1.00 0.00 H new ATOM 0 HB3 SER A 28 2.484 9.717 -8.517 1.00 0.00 H new ATOM 0 HG SER A 28 4.099 8.589 -9.743 1.00 0.00 H new ATOM 442 N LYS A 29 0.494 9.677 -6.353 1.00 0.00 N ATOM 443 CA LYS A 29 -0.785 10.285 -5.995 1.00 0.00 C ATOM 444 C LYS A 29 -1.779 10.208 -7.152 1.00 0.00 C ATOM 445 O LYS A 29 -1.674 10.957 -8.123 1.00 0.00 O ATOM 446 CB LYS A 29 -0.580 11.744 -5.585 1.00 0.00 C ATOM 447 CG LYS A 29 -1.856 12.435 -5.130 1.00 0.00 C ATOM 448 CD LYS A 29 -1.600 13.886 -4.759 1.00 0.00 C ATOM 449 CE LYS A 29 -2.878 14.584 -4.323 1.00 0.00 C ATOM 450 NZ LYS A 29 -2.638 16.009 -3.967 1.00 0.00 N ATOM 0 H LYS A 29 1.310 10.214 -6.059 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.196 9.727 -5.154 1.00 0.00 H new ATOM 0 HB2 LYS A 29 0.153 11.786 -4.779 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.160 12.294 -6.427 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.600 12.387 -5.925 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -2.271 11.907 -4.272 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.866 13.933 -3.954 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.171 14.411 -5.613 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.614 14.529 -5.126 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.302 14.062 -3.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.534 16.450 -3.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.955 16.061 -3.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.257 16.514 -4.793 1.00 0.00 H new ATOM 464 N GLY A 30 -2.739 9.294 -7.041 1.00 0.00 N ATOM 465 CA GLY A 30 -3.737 9.136 -8.083 1.00 0.00 C ATOM 466 C GLY A 30 -4.003 7.681 -8.419 1.00 0.00 C ATOM 467 O GLY A 30 -5.156 7.264 -8.527 1.00 0.00 O ATOM 0 H GLY A 30 -2.843 8.661 -6.248 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.667 9.608 -7.765 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.406 9.658 -8.981 1.00 0.00 H new ATOM 471 N ASP A 31 -2.933 6.908 -8.589 1.00 0.00 N ATOM 472 CA ASP A 31 -3.053 5.492 -8.916 1.00 0.00 C ATOM 473 C ASP A 31 -3.853 4.751 -7.848 1.00 0.00 C ATOM 474 O ASP A 31 -3.510 4.782 -6.666 1.00 0.00 O ATOM 475 CB ASP A 31 -1.665 4.863 -9.061 1.00 0.00 C ATOM 476 CG ASP A 31 -0.857 5.497 -10.176 1.00 0.00 C ATOM 477 OD1 ASP A 31 -0.165 6.502 -9.910 1.00 0.00 O ATOM 478 OD2 ASP A 31 -0.916 4.988 -11.315 1.00 0.00 O ATOM 0 H ASP A 31 -1.972 7.240 -8.505 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.584 5.407 -9.864 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.123 4.964 -8.121 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.771 3.796 -9.255 1.00 0.00 H new ATOM 483 N VAL A 32 -4.921 4.083 -8.275 1.00 0.00 N ATOM 484 CA VAL A 32 -5.774 3.335 -7.358 1.00 0.00 C ATOM 485 C VAL A 32 -5.314 1.885 -7.245 1.00 0.00 C ATOM 486 O VAL A 32 -5.299 1.151 -8.233 1.00 0.00 O ATOM 487 CB VAL A 32 -7.247 3.363 -7.809 1.00 0.00 C ATOM 488 CG1 VAL A 32 -8.129 2.625 -6.813 1.00 0.00 C ATOM 489 CG2 VAL A 32 -7.723 4.797 -7.991 1.00 0.00 C ATOM 0 H VAL A 32 -5.216 4.045 -9.251 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.694 3.817 -6.384 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.321 2.853 -8.770 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.165 2.657 -7.151 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.804 1.587 -6.738 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.051 3.101 -5.836 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -8.765 4.797 -8.310 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.633 5.333 -7.046 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.112 5.290 -8.748 1.00 0.00 H new ATOM 499 N ILE A 33 -4.945 1.479 -6.034 1.00 0.00 N ATOM 500 CA ILE A 33 -4.481 0.116 -5.793 1.00 0.00 C ATOM 501 C ILE A 33 -5.542 -0.708 -5.071 1.00 0.00 C ATOM 502 O ILE A 33 -6.139 -0.253 -4.095 1.00 0.00 O ATOM 503 CB ILE A 33 -3.185 0.104 -4.957 1.00 0.00 C ATOM 504 CG1 ILE A 33 -2.115 0.970 -5.625 1.00 0.00 C ATOM 505 CG2 ILE A 33 -2.684 -1.323 -4.777 1.00 0.00 C ATOM 506 CD1 ILE A 33 -0.861 1.137 -4.793 1.00 0.00 C ATOM 0 H ILE A 33 -4.958 2.073 -5.205 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.282 -0.327 -6.769 1.00 0.00 H new ATOM 0 HB ILE A 33 -3.400 0.520 -3.973 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.848 0.526 -6.584 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.535 1.954 -5.835 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -1.769 -1.315 -4.185 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.443 -1.913 -4.264 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.481 -1.763 -5.753 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.148 1.762 -5.331 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.114 1.609 -3.844 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.416 0.160 -4.605 1.00 0.00 H new ATOM 518 N HIS A 34 -5.772 -1.922 -5.560 1.00 0.00 N ATOM 519 CA HIS A 34 -6.752 -2.818 -4.959 1.00 0.00 C ATOM 520 C HIS A 34 -6.084 -3.733 -3.938 1.00 0.00 C ATOM 521 O HIS A 34 -5.119 -4.428 -4.251 1.00 0.00 O ATOM 522 CB HIS A 34 -7.446 -3.650 -6.038 1.00 0.00 C ATOM 523 CG HIS A 34 -8.275 -2.832 -6.980 1.00 0.00 C ATOM 524 ND1 HIS A 34 -7.824 -2.420 -8.216 1.00 0.00 N ATOM 525 CD2 HIS A 34 -9.533 -2.348 -6.860 1.00 0.00 C ATOM 526 CE1 HIS A 34 -8.769 -1.716 -8.815 1.00 0.00 C ATOM 527 NE2 HIS A 34 -9.816 -1.659 -8.014 1.00 0.00 N ATOM 0 H HIS A 34 -5.292 -2.308 -6.373 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.501 -2.214 -4.447 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.692 -4.194 -6.608 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -8.082 -4.394 -5.559 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -10.192 -2.479 -6.014 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.696 -1.264 -9.793 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -10.693 -1.181 -8.219 1.00 0.00 H new ATOM 536 N VAL A 35 -6.607 -3.729 -2.717 1.00 0.00 N ATOM 537 CA VAL A 35 -6.057 -4.553 -1.646 1.00 0.00 C ATOM 538 C VAL A 35 -6.409 -6.024 -1.842 1.00 0.00 C ATOM 539 O VAL A 35 -7.518 -6.359 -2.257 1.00 0.00 O ATOM 540 CB VAL A 35 -6.568 -4.090 -0.268 1.00 0.00 C ATOM 541 CG1 VAL A 35 -5.934 -4.908 0.848 1.00 0.00 C ATOM 542 CG2 VAL A 35 -6.296 -2.606 -0.068 1.00 0.00 C ATOM 0 H VAL A 35 -7.411 -3.164 -2.444 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.974 -4.439 -1.683 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.646 -4.249 -0.234 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -6.310 -4.563 1.811 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -6.186 -5.960 0.716 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.851 -4.788 0.817 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.664 -2.297 0.911 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -5.223 -2.421 -0.127 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.806 -2.035 -0.844 1.00 0.00 H new ATOM 552 N THR A 36 -5.455 -6.899 -1.540 1.00 0.00 N ATOM 553 CA THR A 36 -5.661 -8.335 -1.675 1.00 0.00 C ATOM 554 C THR A 36 -5.488 -9.034 -0.331 1.00 0.00 C ATOM 555 O THR A 36 -6.084 -10.081 -0.082 1.00 0.00 O ATOM 556 CB THR A 36 -4.683 -8.951 -2.694 1.00 0.00 C ATOM 557 OG1 THR A 36 -3.334 -8.786 -2.241 1.00 0.00 O ATOM 558 CG2 THR A 36 -4.847 -8.304 -4.063 1.00 0.00 C ATOM 0 H THR A 36 -4.530 -6.637 -1.199 1.00 0.00 H new ATOM 0 HA THR A 36 -6.680 -8.481 -2.033 1.00 0.00 H new ATOM 0 HB THR A 36 -4.908 -10.014 -2.783 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.244 -7.921 -1.789 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.146 -8.755 -4.765 1.00 0.00 H new ATOM 0 HG22 THR A 36 -5.866 -8.458 -4.418 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.646 -7.235 -3.987 1.00 0.00 H new ATOM 566 N ARG A 37 -4.672 -8.437 0.533 1.00 0.00 N ATOM 567 CA ARG A 37 -4.412 -8.986 1.860 1.00 0.00 C ATOM 568 C ARG A 37 -4.151 -7.863 2.858 1.00 0.00 C ATOM 569 O ARG A 37 -3.074 -7.268 2.867 1.00 0.00 O ATOM 570 CB ARG A 37 -3.210 -9.936 1.829 1.00 0.00 C ATOM 571 CG ARG A 37 -3.381 -11.121 0.892 1.00 0.00 C ATOM 572 CD ARG A 37 -2.108 -11.948 0.801 1.00 0.00 C ATOM 573 NE ARG A 37 -2.245 -13.063 -0.132 1.00 0.00 N ATOM 574 CZ ARG A 37 -1.215 -13.671 -0.715 1.00 0.00 C ATOM 575 NH1 ARG A 37 0.024 -13.272 -0.462 1.00 0.00 N ATOM 576 NH2 ARG A 37 -1.425 -14.679 -1.552 1.00 0.00 N ATOM 0 H ARG A 37 -4.177 -7.567 0.336 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.294 -9.545 2.172 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.324 -9.375 1.530 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.027 -10.307 2.837 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.200 -11.749 1.244 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.656 -10.765 -0.101 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.283 -11.310 0.484 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.853 -12.331 1.789 1.00 0.00 H new ATOM 0 HE ARG A 37 -3.185 -13.395 -0.349 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.189 -12.497 0.181 1.00 0.00 H new ATOM 0 HH12 ARG A 37 0.812 -13.740 -0.910 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.377 -14.988 -1.749 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.635 -15.144 -1.998 1.00 0.00 H new ATOM 590 N VAL A 38 -5.144 -7.575 3.694 1.00 0.00 N ATOM 591 CA VAL A 38 -5.016 -6.520 4.693 1.00 0.00 C ATOM 592 C VAL A 38 -4.971 -7.100 6.104 1.00 0.00 C ATOM 593 O VAL A 38 -5.919 -7.743 6.557 1.00 0.00 O ATOM 594 CB VAL A 38 -6.171 -5.499 4.589 1.00 0.00 C ATOM 595 CG1 VAL A 38 -7.520 -6.200 4.581 1.00 0.00 C ATOM 596 CG2 VAL A 38 -6.098 -4.490 5.725 1.00 0.00 C ATOM 0 H VAL A 38 -6.043 -8.056 3.700 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.077 -6.004 4.492 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.064 -4.964 3.645 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.315 -5.458 4.507 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.574 -6.876 3.727 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.640 -6.769 5.503 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.920 -3.780 5.634 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -6.173 -5.011 6.680 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.149 -3.955 5.676 1.00 0.00 H new ATOM 650 N TRP A 43 1.983 -3.634 6.923 1.00 0.00 N ATOM 651 CA TRP A 43 2.113 -3.571 5.472 1.00 0.00 C ATOM 652 C TRP A 43 0.937 -4.250 4.778 1.00 0.00 C ATOM 653 O TRP A 43 0.507 -5.331 5.178 1.00 0.00 O ATOM 654 CB TRP A 43 3.419 -4.227 5.027 1.00 0.00 C ATOM 655 CG TRP A 43 4.591 -3.297 5.042 1.00 0.00 C ATOM 656 CD1 TRP A 43 5.367 -2.966 6.116 1.00 0.00 C ATOM 657 CD2 TRP A 43 5.124 -2.580 3.924 1.00 0.00 C ATOM 658 NE1 TRP A 43 6.351 -2.087 5.733 1.00 0.00 N ATOM 659 CE2 TRP A 43 6.223 -1.834 4.391 1.00 0.00 C ATOM 660 CE3 TRP A 43 4.779 -2.496 2.573 1.00 0.00 C ATOM 661 CZ2 TRP A 43 6.979 -1.018 3.555 1.00 0.00 C ATOM 662 CZ3 TRP A 43 5.530 -1.685 1.743 1.00 0.00 C ATOM 663 CH2 TRP A 43 6.619 -0.956 2.236 1.00 0.00 C ATOM 0 HA TRP A 43 2.119 -2.519 5.187 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.630 -5.075 5.678 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.292 -4.623 4.019 1.00 0.00 H new ATOM 0 HD1 TRP A 43 5.228 -3.340 7.119 1.00 0.00 H new ATOM 0 HE1 TRP A 43 7.061 -1.688 6.347 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.941 -3.055 2.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 7.819 -0.454 3.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 5.272 -1.612 0.697 1.00 0.00 H new ATOM 0 HH2 TRP A 43 7.187 -0.332 1.562 1.00 0.00 H new ATOM 674 N TRP A 44 0.423 -3.605 3.735 1.00 0.00 N ATOM 675 CA TRP A 44 -0.696 -4.146 2.973 1.00 0.00 C ATOM 676 C TRP A 44 -0.259 -4.486 1.551 1.00 0.00 C ATOM 677 O TRP A 44 0.411 -3.690 0.894 1.00 0.00 O ATOM 678 CB TRP A 44 -1.856 -3.143 2.931 1.00 0.00 C ATOM 679 CG TRP A 44 -2.457 -2.838 4.276 1.00 0.00 C ATOM 680 CD1 TRP A 44 -2.159 -3.429 5.472 1.00 0.00 C ATOM 681 CD2 TRP A 44 -3.470 -1.863 4.555 1.00 0.00 C ATOM 682 NE1 TRP A 44 -2.920 -2.879 6.474 1.00 0.00 N ATOM 683 CE2 TRP A 44 -3.733 -1.917 5.937 1.00 0.00 C ATOM 684 CE3 TRP A 44 -4.181 -0.950 3.769 1.00 0.00 C ATOM 685 CZ2 TRP A 44 -4.675 -1.092 6.549 1.00 0.00 C ATOM 686 CZ3 TRP A 44 -5.115 -0.133 4.379 1.00 0.00 C ATOM 687 CH2 TRP A 44 -5.354 -0.208 5.756 1.00 0.00 C ATOM 0 H TRP A 44 0.765 -2.705 3.398 1.00 0.00 H new ATOM 0 HA TRP A 44 -1.034 -5.056 3.468 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.502 -2.214 2.485 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.636 -3.534 2.277 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -1.431 -4.215 5.609 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -2.885 -3.144 7.458 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -4.004 -0.884 2.706 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.862 -1.149 7.611 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -5.670 0.576 3.782 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.089 0.445 6.202 1.00 0.00 H new ATOM 698 N GLU A 45 -0.636 -5.673 1.084 1.00 0.00 N ATOM 699 CA GLU A 45 -0.285 -6.114 -0.263 1.00 0.00 C ATOM 700 C GLU A 45 -1.495 -6.049 -1.189 1.00 0.00 C ATOM 701 O GLU A 45 -2.619 -6.341 -0.779 1.00 0.00 O ATOM 702 CB GLU A 45 0.263 -7.542 -0.232 1.00 0.00 C ATOM 703 CG GLU A 45 0.772 -8.028 -1.579 1.00 0.00 C ATOM 704 CD GLU A 45 1.279 -9.456 -1.532 1.00 0.00 C ATOM 705 OE1 GLU A 45 0.456 -10.384 -1.668 1.00 0.00 O ATOM 706 OE2 GLU A 45 2.502 -9.645 -1.360 1.00 0.00 O ATOM 0 H GLU A 45 -1.185 -6.347 1.618 1.00 0.00 H new ATOM 0 HA GLU A 45 0.485 -5.443 -0.645 1.00 0.00 H new ATOM 0 HB2 GLU A 45 1.074 -7.595 0.494 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.521 -8.215 0.115 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.030 -7.955 -2.314 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.575 -7.373 -1.918 1.00 0.00 H new ATOM 713 N GLY A 46 -1.257 -5.665 -2.441 1.00 0.00 N ATOM 714 CA GLY A 46 -2.337 -5.566 -3.406 1.00 0.00 C ATOM 715 C GLY A 46 -1.850 -5.673 -4.839 1.00 0.00 C ATOM 716 O GLY A 46 -0.746 -6.154 -5.092 1.00 0.00 O ATOM 0 H GLY A 46 -0.335 -5.421 -2.803 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.065 -6.354 -3.214 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.854 -4.616 -3.272 1.00 0.00 H new ATOM 720 N THR A 47 -2.678 -5.221 -5.779 1.00 0.00 N ATOM 721 CA THR A 47 -2.330 -5.269 -7.196 1.00 0.00 C ATOM 722 C THR A 47 -2.599 -3.927 -7.875 1.00 0.00 C ATOM 723 O THR A 47 -3.478 -3.174 -7.456 1.00 0.00 O ATOM 724 CB THR A 47 -3.123 -6.372 -7.926 1.00 0.00 C ATOM 725 OG1 THR A 47 -2.924 -7.633 -7.274 1.00 0.00 O ATOM 726 CG2 THR A 47 -2.694 -6.479 -9.383 1.00 0.00 C ATOM 0 H THR A 47 -3.594 -4.818 -5.584 1.00 0.00 H new ATOM 0 HA THR A 47 -1.265 -5.494 -7.257 1.00 0.00 H new ATOM 0 HB THR A 47 -4.180 -6.107 -7.894 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.432 -8.327 -7.743 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.268 -7.264 -9.875 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.874 -5.529 -9.886 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.632 -6.721 -9.433 1.00 0.00 H new ATOM 734 N LEU A 48 -1.831 -3.636 -8.921 1.00 0.00 N ATOM 735 CA LEU A 48 -1.984 -2.393 -9.668 1.00 0.00 C ATOM 736 C LEU A 48 -1.593 -2.595 -11.131 1.00 0.00 C ATOM 737 O LEU A 48 -0.925 -3.571 -11.473 1.00 0.00 O ATOM 738 CB LEU A 48 -1.136 -1.280 -9.040 1.00 0.00 C ATOM 739 CG LEU A 48 -1.276 0.100 -9.693 1.00 0.00 C ATOM 740 CD1 LEU A 48 -2.730 0.548 -9.703 1.00 0.00 C ATOM 741 CD2 LEU A 48 -0.415 1.124 -8.969 1.00 0.00 C ATOM 0 H LEU A 48 -1.094 -4.248 -9.271 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.032 -2.096 -9.627 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.403 -1.194 -7.987 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.088 -1.578 -9.080 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.932 0.022 -10.724 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.805 1.530 -10.171 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.328 -0.169 -10.266 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.100 0.605 -8.679 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.528 2.097 -9.447 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.729 1.193 -7.928 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.630 0.817 -9.013 1.00 0.00 H new ATOM 753 N ASN A 49 -2.020 -1.671 -11.986 1.00 0.00 N ATOM 754 CA ASN A 49 -1.725 -1.747 -13.415 1.00 0.00 C ATOM 755 C ASN A 49 -0.222 -1.867 -13.671 1.00 0.00 C ATOM 756 O ASN A 49 0.527 -0.908 -13.493 1.00 0.00 O ATOM 757 CB ASN A 49 -2.272 -0.513 -14.137 1.00 0.00 C ATOM 758 CG ASN A 49 -3.791 -0.466 -14.169 1.00 0.00 C ATOM 759 OD1 ASN A 49 -4.430 -0.985 -13.126 1.00 0.00 O flip ATOM 760 ND2 ASN A 49 -4.385 0.039 -15.122 1.00 0.00 N flip ATOM 0 H ASN A 49 -2.573 -0.858 -11.714 1.00 0.00 H new ATOM 0 HA ASN A 49 -2.211 -2.642 -13.804 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.897 0.384 -13.645 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.892 -0.499 -15.159 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -3.858 0.427 -15.904 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -5.405 0.069 -15.129 1.00 0.00 H new ATOM 767 N GLY A 50 0.206 -3.056 -14.091 1.00 0.00 N ATOM 768 CA GLY A 50 1.611 -3.286 -14.385 1.00 0.00 C ATOM 769 C GLY A 50 2.499 -3.266 -13.153 1.00 0.00 C ATOM 770 O GLY A 50 3.716 -3.426 -13.260 1.00 0.00 O ATOM 0 H GLY A 50 -0.397 -3.866 -14.233 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.717 -4.249 -14.884 1.00 0.00 H new ATOM 0 HA3 GLY A 50 1.957 -2.525 -15.085 1.00 0.00 H new ATOM 774 N ARG A 51 1.899 -3.069 -11.985 1.00 0.00 N ATOM 775 CA ARG A 51 2.656 -3.030 -10.738 1.00 0.00 C ATOM 776 C ARG A 51 1.993 -3.891 -9.669 1.00 0.00 C ATOM 777 O ARG A 51 0.826 -3.691 -9.335 1.00 0.00 O ATOM 778 CB ARG A 51 2.787 -1.589 -10.240 1.00 0.00 C ATOM 779 CG ARG A 51 3.596 -0.697 -11.165 1.00 0.00 C ATOM 780 CD ARG A 51 3.606 0.744 -10.682 1.00 0.00 C ATOM 781 NE ARG A 51 4.388 1.610 -11.561 1.00 0.00 N ATOM 782 CZ ARG A 51 4.554 2.914 -11.356 1.00 0.00 C ATOM 783 NH1 ARG A 51 3.997 3.503 -10.306 1.00 0.00 N ATOM 784 NH2 ARG A 51 5.280 3.631 -12.203 1.00 0.00 N ATOM 0 H ARG A 51 0.894 -2.934 -11.874 1.00 0.00 H new ATOM 0 HA ARG A 51 3.650 -3.431 -10.935 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.791 -1.164 -10.118 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.254 -1.595 -9.255 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.619 -1.068 -11.227 1.00 0.00 H new ATOM 0 HG3 ARG A 51 3.179 -0.742 -12.171 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.582 1.114 -10.625 1.00 0.00 H new ATOM 0 HD3 ARG A 51 4.017 0.785 -9.673 1.00 0.00 H new ATOM 0 HE ARG A 51 4.832 1.191 -12.378 1.00 0.00 H new ATOM 0 HH11 ARG A 51 3.438 2.956 -9.651 1.00 0.00 H new ATOM 0 HH12 ARG A 51 4.127 4.503 -10.153 1.00 0.00 H new ATOM 0 HH21 ARG A 51 5.711 3.183 -13.012 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.407 4.631 -12.046 1.00 0.00 H new ATOM 798 N THR A 52 2.747 -4.845 -9.134 1.00 0.00 N ATOM 799 CA THR A 52 2.233 -5.735 -8.101 1.00 0.00 C ATOM 800 C THR A 52 3.260 -5.931 -6.992 1.00 0.00 C ATOM 801 O THR A 52 4.441 -6.157 -7.259 1.00 0.00 O ATOM 802 CB THR A 52 1.848 -7.110 -8.681 1.00 0.00 C ATOM 803 OG1 THR A 52 0.912 -6.945 -9.751 1.00 0.00 O ATOM 804 CG2 THR A 52 1.243 -8.004 -7.608 1.00 0.00 C ATOM 0 H THR A 52 3.716 -5.021 -9.399 1.00 0.00 H new ATOM 0 HA THR A 52 1.340 -5.264 -7.690 1.00 0.00 H new ATOM 0 HB THR A 52 2.754 -7.585 -9.058 1.00 0.00 H new ATOM 0 HG1 THR A 52 0.673 -7.823 -10.115 1.00 0.00 H new ATOM 0 HG21 THR A 52 0.980 -8.968 -8.043 1.00 0.00 H new ATOM 0 HG22 THR A 52 1.968 -8.153 -6.807 1.00 0.00 H new ATOM 0 HG23 THR A 52 0.347 -7.532 -7.204 1.00 0.00 H new ATOM 812 N GLY A 53 2.801 -5.843 -5.748 1.00 0.00 N ATOM 813 CA GLY A 53 3.692 -6.009 -4.616 1.00 0.00 C ATOM 814 C GLY A 53 3.145 -5.379 -3.351 1.00 0.00 C ATOM 815 O GLY A 53 1.969 -5.020 -3.287 1.00 0.00 O ATOM 0 H GLY A 53 1.828 -5.660 -5.504 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.863 -7.072 -4.445 1.00 0.00 H new ATOM 0 HA3 GLY A 53 4.659 -5.565 -4.851 1.00 0.00 H new ATOM 819 N TRP A 54 4.001 -5.245 -2.345 1.00 0.00 N ATOM 820 CA TRP A 54 3.603 -4.655 -1.072 1.00 0.00 C ATOM 821 C TRP A 54 3.619 -3.132 -1.138 1.00 0.00 C ATOM 822 O TRP A 54 4.332 -2.541 -1.950 1.00 0.00 O ATOM 823 CB TRP A 54 4.536 -5.130 0.044 1.00 0.00 C ATOM 824 CG TRP A 54 4.438 -6.598 0.319 1.00 0.00 C ATOM 825 CD1 TRP A 54 5.088 -7.602 -0.339 1.00 0.00 C ATOM 826 CD2 TRP A 54 3.644 -7.228 1.332 1.00 0.00 C ATOM 827 NE1 TRP A 54 4.744 -8.819 0.200 1.00 0.00 N ATOM 828 CE2 TRP A 54 3.859 -8.615 1.228 1.00 0.00 C ATOM 829 CE3 TRP A 54 2.773 -6.753 2.316 1.00 0.00 C ATOM 830 CZ2 TRP A 54 3.233 -9.530 2.070 1.00 0.00 C ATOM 831 CZ3 TRP A 54 2.152 -7.662 3.150 1.00 0.00 C ATOM 832 CH2 TRP A 54 2.385 -9.037 3.023 1.00 0.00 C ATOM 0 H TRP A 54 4.977 -5.538 -2.386 1.00 0.00 H new ATOM 0 HA TRP A 54 2.584 -4.979 -0.859 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.564 -4.886 -0.224 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.306 -4.581 0.957 1.00 0.00 H new ATOM 0 HD1 TRP A 54 5.772 -7.461 -1.163 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.090 -9.726 -0.113 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.589 -5.694 2.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.411 -10.591 1.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.475 -7.306 3.913 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.885 -9.722 3.691 1.00 0.00 H new ATOM 843 N PHE A 55 2.826 -2.503 -0.276 1.00 0.00 N ATOM 844 CA PHE A 55 2.754 -1.048 -0.214 1.00 0.00 C ATOM 845 C PHE A 55 2.420 -0.593 1.206 1.00 0.00 C ATOM 846 O PHE A 55 1.630 -1.238 1.897 1.00 0.00 O ATOM 847 CB PHE A 55 1.718 -0.509 -1.208 1.00 0.00 C ATOM 848 CG PHE A 55 0.323 -1.021 -0.985 1.00 0.00 C ATOM 849 CD1 PHE A 55 -0.544 -0.362 -0.129 1.00 0.00 C ATOM 850 CD2 PHE A 55 -0.126 -2.154 -1.644 1.00 0.00 C ATOM 851 CE1 PHE A 55 -1.830 -0.825 0.071 1.00 0.00 C ATOM 852 CE2 PHE A 55 -1.412 -2.623 -1.448 1.00 0.00 C ATOM 853 CZ PHE A 55 -2.265 -1.957 -0.590 1.00 0.00 C ATOM 0 H PHE A 55 2.222 -2.981 0.392 1.00 0.00 H new ATOM 0 HA PHE A 55 3.729 -0.646 -0.489 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.707 0.579 -1.149 1.00 0.00 H new ATOM 0 HB3 PHE A 55 2.031 -0.770 -2.219 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -0.210 0.525 0.389 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.536 -2.677 -2.318 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.494 -0.303 0.743 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -1.749 -3.509 -1.965 1.00 0.00 H new ATOM 0 HZ PHE A 55 -3.270 -2.321 -0.436 1.00 0.00 H new ATOM 863 N PRO A 56 3.018 0.524 1.668 1.00 0.00 N ATOM 864 CA PRO A 56 2.779 1.046 3.020 1.00 0.00 C ATOM 865 C PRO A 56 1.296 1.256 3.303 1.00 0.00 C ATOM 866 O PRO A 56 0.488 1.341 2.381 1.00 0.00 O ATOM 867 CB PRO A 56 3.523 2.384 3.026 1.00 0.00 C ATOM 868 CG PRO A 56 4.566 2.242 1.973 1.00 0.00 C ATOM 869 CD PRO A 56 3.963 1.368 0.912 1.00 0.00 C ATOM 0 HA PRO A 56 3.121 0.354 3.790 1.00 0.00 H new ATOM 0 HB2 PRO A 56 2.849 3.212 2.807 1.00 0.00 H new ATOM 0 HB3 PRO A 56 3.969 2.585 4.000 1.00 0.00 H new ATOM 0 HG2 PRO A 56 4.845 3.214 1.566 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.473 1.794 2.379 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.455 1.955 0.147 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.720 0.770 0.405 1.00 0.00 H new ATOM 877 N SER A 57 0.945 1.336 4.584 1.00 0.00 N ATOM 878 CA SER A 57 -0.444 1.535 4.985 1.00 0.00 C ATOM 879 C SER A 57 -0.685 2.969 5.447 1.00 0.00 C ATOM 880 O SER A 57 -1.806 3.473 5.373 1.00 0.00 O ATOM 881 CB SER A 57 -0.821 0.560 6.102 1.00 0.00 C ATOM 882 OG SER A 57 -0.060 0.807 7.272 1.00 0.00 O ATOM 0 H SER A 57 1.603 1.266 5.361 1.00 0.00 H new ATOM 0 HA SER A 57 -1.072 1.344 4.115 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.883 0.654 6.328 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.656 -0.464 5.766 1.00 0.00 H new ATOM 0 HG SER A 57 -0.321 0.172 7.972 1.00 0.00 H new ATOM 888 N ASN A 58 0.372 3.622 5.922 1.00 0.00 N ATOM 889 CA ASN A 58 0.269 4.997 6.399 1.00 0.00 C ATOM 890 C ASN A 58 0.400 5.989 5.247 1.00 0.00 C ATOM 891 O ASN A 58 0.017 7.153 5.372 1.00 0.00 O ATOM 892 CB ASN A 58 1.343 5.276 7.451 1.00 0.00 C ATOM 893 CG ASN A 58 1.162 4.434 8.698 1.00 0.00 C ATOM 894 OD1 ASN A 58 0.472 4.833 9.637 1.00 0.00 O ATOM 895 ND2 ASN A 58 1.783 3.262 8.715 1.00 0.00 N ATOM 0 H ASN A 58 1.308 3.222 5.987 1.00 0.00 H new ATOM 0 HA ASN A 58 -0.715 5.123 6.850 1.00 0.00 H new ATOM 0 HB2 ASN A 58 2.326 5.080 7.023 1.00 0.00 H new ATOM 0 HB3 ASN A 58 1.317 6.332 7.722 1.00 0.00 H new ATOM 0 HD21 ASN A 58 1.699 2.652 9.528 1.00 0.00 H new ATOM 0 HD22 ASN A 58 2.345 2.971 7.915 1.00 0.00 H new ATOM 902 N TYR A 59 0.942 5.524 4.127 1.00 0.00 N ATOM 903 CA TYR A 59 1.116 6.371 2.953 1.00 0.00 C ATOM 904 C TYR A 59 -0.081 6.248 2.017 1.00 0.00 C ATOM 905 O TYR A 59 -0.165 6.941 1.003 1.00 0.00 O ATOM 906 CB TYR A 59 2.403 5.999 2.212 1.00 0.00 C ATOM 907 CG TYR A 59 3.500 7.033 2.344 1.00 0.00 C ATOM 908 CD1 TYR A 59 3.926 7.469 3.594 1.00 0.00 C ATOM 909 CD2 TYR A 59 4.107 7.575 1.218 1.00 0.00 C ATOM 910 CE1 TYR A 59 4.926 8.415 3.716 1.00 0.00 C ATOM 911 CE2 TYR A 59 5.109 8.520 1.333 1.00 0.00 C ATOM 912 CZ TYR A 59 5.514 8.937 2.583 1.00 0.00 C ATOM 913 OH TYR A 59 6.510 9.879 2.701 1.00 0.00 O ATOM 0 H TYR A 59 1.268 4.565 4.007 1.00 0.00 H new ATOM 0 HA TYR A 59 1.189 7.406 3.288 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.768 5.045 2.592 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.175 5.856 1.156 1.00 0.00 H new ATOM 0 HD1 TYR A 59 3.468 7.062 4.483 1.00 0.00 H new ATOM 0 HD2 TYR A 59 3.791 7.253 0.237 1.00 0.00 H new ATOM 0 HE1 TYR A 59 5.245 8.744 4.694 1.00 0.00 H new ATOM 0 HE2 TYR A 59 5.572 8.930 0.448 1.00 0.00 H new ATOM 0 HH TYR A 59 6.818 10.143 1.809 1.00 0.00 H new ATOM 923 N VAL A 60 -1.002 5.357 2.367 1.00 0.00 N ATOM 924 CA VAL A 60 -2.203 5.139 1.571 1.00 0.00 C ATOM 925 C VAL A 60 -3.451 5.203 2.449 1.00 0.00 C ATOM 926 O VAL A 60 -3.387 4.934 3.648 1.00 0.00 O ATOM 927 CB VAL A 60 -2.155 3.781 0.845 1.00 0.00 C ATOM 928 CG1 VAL A 60 -0.975 3.733 -0.114 1.00 0.00 C ATOM 929 CG2 VAL A 60 -2.082 2.638 1.846 1.00 0.00 C ATOM 0 H VAL A 60 -0.939 4.772 3.200 1.00 0.00 H new ATOM 0 HA VAL A 60 -2.247 5.932 0.824 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.072 3.667 0.267 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.955 2.767 -0.619 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.075 4.527 -0.854 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.048 3.870 0.443 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.049 1.688 1.312 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.184 2.744 2.454 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.961 2.662 2.490 1.00 0.00 H new ATOM 939 N ARG A 61 -4.585 5.558 1.851 1.00 0.00 N ATOM 940 CA ARG A 61 -5.837 5.656 2.598 1.00 0.00 C ATOM 941 C ARG A 61 -6.990 5.018 1.830 1.00 0.00 C ATOM 942 O ARG A 61 -7.091 5.155 0.610 1.00 0.00 O ATOM 943 CB ARG A 61 -6.155 7.121 2.912 1.00 0.00 C ATOM 944 CG ARG A 61 -6.268 8.004 1.678 1.00 0.00 C ATOM 945 CD ARG A 61 -7.710 8.137 1.213 1.00 0.00 C ATOM 946 NE ARG A 61 -8.531 8.856 2.185 1.00 0.00 N ATOM 947 CZ ARG A 61 -9.833 9.079 2.032 1.00 0.00 C ATOM 948 NH1 ARG A 61 -10.465 8.641 0.950 1.00 0.00 N ATOM 949 NH2 ARG A 61 -10.504 9.744 2.962 1.00 0.00 N ATOM 0 H ARG A 61 -4.664 5.781 0.859 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.714 5.111 3.534 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.091 7.169 3.468 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.377 7.520 3.563 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.864 8.992 1.899 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.663 7.585 0.874 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -7.737 8.660 0.257 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.130 7.145 1.045 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.079 9.207 3.029 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.952 8.131 0.231 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -11.464 8.815 0.837 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.022 10.084 3.794 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -11.503 9.916 2.846 1.00 0.00 H new ATOM 963 N GLU A 62 -7.854 4.316 2.559 1.00 0.00 N ATOM 964 CA GLU A 62 -9.005 3.646 1.963 1.00 0.00 C ATOM 965 C GLU A 62 -9.844 4.618 1.138 1.00 0.00 C ATOM 966 O GLU A 62 -10.473 5.527 1.680 1.00 0.00 O ATOM 967 CB GLU A 62 -9.867 3.008 3.056 1.00 0.00 C ATOM 968 CG GLU A 62 -11.083 2.270 2.521 1.00 0.00 C ATOM 969 CD GLU A 62 -11.955 1.705 3.627 1.00 0.00 C ATOM 970 OE1 GLU A 62 -12.813 2.451 4.145 1.00 0.00 O ATOM 971 OE2 GLU A 62 -11.779 0.519 3.974 1.00 0.00 O ATOM 0 H GLU A 62 -7.777 4.197 3.569 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.634 2.867 1.296 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -9.254 2.313 3.630 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.198 3.785 3.745 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -11.675 2.949 1.908 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -10.754 1.458 1.872 1.00 0.00 H new ATOM 978 N VAL A 63 -9.847 4.418 -0.176 1.00 0.00 N ATOM 979 CA VAL A 63 -10.608 5.271 -1.080 1.00 0.00 C ATOM 980 C VAL A 63 -11.916 4.603 -1.492 1.00 0.00 C ATOM 981 O VAL A 63 -11.994 3.377 -1.583 1.00 0.00 O ATOM 982 CB VAL A 63 -9.794 5.611 -2.345 1.00 0.00 C ATOM 983 CG1 VAL A 63 -9.523 4.359 -3.167 1.00 0.00 C ATOM 984 CG2 VAL A 63 -10.511 6.663 -3.179 1.00 0.00 C ATOM 0 H VAL A 63 -9.329 3.671 -0.639 1.00 0.00 H new ATOM 0 HA VAL A 63 -10.829 6.192 -0.541 1.00 0.00 H new ATOM 0 HB VAL A 63 -8.834 6.022 -2.032 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.948 4.624 -4.054 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.958 3.645 -2.567 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -10.469 3.910 -3.469 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.920 6.889 -4.067 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -11.488 6.285 -3.480 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -10.639 7.570 -2.588 1.00 0.00 H new