USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 360 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 52 SER OG : rot 167:sc= 2.38 USER MOD Set 1.2: A 55 SER OG : rot -72:sc= 1.23 USER MOD Set 2.1: A 49 ASN : amide:sc= -0.493 K(o=-0.61,f=-1.4) USER MOD Set 2.2: A 51 HIS : no HD1:sc= -0.118 X(o=-0.61,f=-0.49) USER MOD Set 3.1: A 29 SER OG : rot 173:sc= 0.844 USER MOD Set 3.2: A 36 HIS : no HE2:sc= 2 K(o=2.8,f=-8.7!) USER MOD Single : A 16 GLN : amide:sc= 0.9 K(o=0.9,f=0) USER MOD Single : A 28 TYR OH : rot -3:sc= 0.0292 USER MOD Single : A 33 GLN : amide:sc= 1.01 K(o=1,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.943 K(o=0.94,f=-4!) USER MOD Single : A 40 TYR OH : rot -42:sc= 1.26 USER MOD Single : A 46 ASN : amide:sc= -0.593 K(o=-0.59,f=-2.1!) USER MOD Single : A 48 ASN : amide:sc= 1.82 K(o=1.8,f=-8.9!) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -5.450 -1.507 0.632 1.00 1.00 N ATOM 115 CA ALA A 9 -4.327 -0.796 0.059 1.00 1.00 C ATOM 116 C ALA A 9 -3.760 -1.587 -1.122 1.00 1.00 C ATOM 117 O ALA A 9 -3.461 -0.997 -2.157 1.00 1.00 O ATOM 118 CB ALA A 9 -3.265 -0.578 1.139 1.00 1.00 C ATOM 0 HA ALA A 9 -4.651 0.176 -0.312 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -2.417 -0.043 0.712 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -3.690 0.007 1.955 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -2.931 -1.543 1.520 1.00 1.00 H new ATOM 124 N CYS A 10 -3.683 -2.916 -0.995 1.00 1.00 N ATOM 125 CA CYS A 10 -3.189 -3.804 -2.042 1.00 1.00 C ATOM 126 C CYS A 10 -4.031 -3.693 -3.328 1.00 1.00 C ATOM 127 O CYS A 10 -3.536 -3.915 -4.432 1.00 1.00 O ATOM 128 CB CYS A 10 -3.191 -5.235 -1.488 1.00 1.00 C ATOM 129 SG CYS A 10 -2.382 -6.515 -2.487 1.00 1.00 S ATOM 0 H CYS A 10 -3.967 -3.408 -0.148 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.176 -3.516 -2.321 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.712 -5.218 -0.509 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -4.227 -5.534 -1.331 1.00 1.00 H new ATOM 134 N VAL A 11 -5.319 -3.373 -3.206 1.00 1.00 N ATOM 135 CA VAL A 11 -6.245 -3.248 -4.326 1.00 1.00 C ATOM 136 C VAL A 11 -6.399 -1.781 -4.777 1.00 1.00 C ATOM 137 O VAL A 11 -6.986 -1.536 -5.833 1.00 1.00 O ATOM 138 CB VAL A 11 -7.572 -3.939 -3.913 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.644 -3.962 -5.016 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.335 -5.412 -3.509 1.00 1.00 C ATOM 0 H VAL A 11 -5.756 -3.189 -2.303 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.862 -3.751 -5.214 1.00 1.00 H new ATOM 0 HB VAL A 11 -7.932 -3.335 -3.080 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.538 -4.462 -4.644 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.893 -2.940 -5.303 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -8.262 -4.500 -5.884 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.283 -5.868 -3.225 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.908 -5.956 -4.351 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -6.646 -5.452 -2.665 1.00 1.00 H new ATOM 150 N LEU A 12 -5.874 -0.789 -4.044 1.00 1.00 N ATOM 151 CA LEU A 12 -6.104 0.625 -4.332 1.00 1.00 C ATOM 152 C LEU A 12 -4.854 1.264 -4.936 1.00 1.00 C ATOM 153 O LEU A 12 -3.743 0.879 -4.584 1.00 1.00 O ATOM 154 CB LEU A 12 -6.599 1.267 -3.027 1.00 1.00 C ATOM 155 CG LEU A 12 -6.717 2.794 -2.931 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.122 3.292 -3.312 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.431 3.252 -1.503 1.00 1.00 C ATOM 0 H LEU A 12 -5.277 -0.950 -3.233 1.00 1.00 H new ATOM 0 HA LEU A 12 -6.868 0.779 -5.094 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -7.582 0.850 -2.811 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -5.932 0.941 -2.229 1.00 1.00 H new ATOM 0 HG LEU A 12 -5.991 3.209 -3.630 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.158 4.378 -3.229 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.346 2.999 -4.338 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -8.859 2.852 -2.640 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.517 4.337 -1.445 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.149 2.794 -0.823 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.422 2.952 -1.220 1.00 1.00 H new ATOM 169 N PRO A 13 -4.992 2.245 -5.843 1.00 1.00 N ATOM 170 CA PRO A 13 -3.852 2.978 -6.363 1.00 1.00 C ATOM 171 C PRO A 13 -3.225 3.875 -5.289 1.00 1.00 C ATOM 172 O PRO A 13 -3.782 4.089 -4.211 1.00 1.00 O ATOM 173 CB PRO A 13 -4.379 3.783 -7.557 1.00 1.00 C ATOM 174 CG PRO A 13 -5.907 3.794 -7.423 1.00 1.00 C ATOM 175 CD PRO A 13 -6.248 2.762 -6.348 1.00 1.00 C ATOM 0 HA PRO A 13 -3.052 2.306 -6.674 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -3.980 4.797 -7.549 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.074 3.327 -8.499 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.266 4.784 -7.140 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.383 3.541 -8.370 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -6.828 3.218 -5.546 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -6.856 1.959 -6.764 1.00 1.00 H new ATOM 183 N ALA A 14 -2.048 4.418 -5.598 1.00 1.00 N ATOM 184 CA ALA A 14 -1.401 5.394 -4.734 1.00 1.00 C ATOM 185 C ALA A 14 -2.236 6.679 -4.768 1.00 1.00 C ATOM 186 O ALA A 14 -2.802 7.005 -5.815 1.00 1.00 O ATOM 187 CB ALA A 14 0.015 5.667 -5.250 1.00 1.00 C ATOM 0 H ALA A 14 -1.525 4.195 -6.445 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.331 5.023 -3.712 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.503 6.398 -4.605 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.589 4.740 -5.247 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.037 6.058 -6.266 1.00 1.00 H new ATOM 193 N VAL A 15 -2.254 7.448 -3.679 1.00 1.00 N ATOM 194 CA VAL A 15 -2.914 8.750 -3.638 1.00 1.00 C ATOM 195 C VAL A 15 -1.902 9.751 -3.112 1.00 1.00 C ATOM 196 O VAL A 15 -1.217 9.507 -2.117 1.00 1.00 O ATOM 197 CB VAL A 15 -4.199 8.721 -2.791 1.00 1.00 C ATOM 198 CG1 VAL A 15 -4.955 10.059 -2.838 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.157 7.616 -3.258 1.00 1.00 C ATOM 0 H VAL A 15 -1.810 7.184 -2.800 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.241 9.038 -4.637 1.00 1.00 H new ATOM 0 HB VAL A 15 -3.875 8.525 -1.769 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.854 9.990 -2.226 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.314 10.853 -2.454 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.233 10.284 -3.868 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.053 7.625 -2.638 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.434 7.790 -4.298 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -4.665 6.647 -3.171 1.00 1.00 H new ATOM 209 N GLN A 16 -1.802 10.867 -3.825 1.00 1.00 N ATOM 210 CA GLN A 16 -0.903 11.963 -3.499 1.00 1.00 C ATOM 211 C GLN A 16 -1.548 12.877 -2.462 1.00 1.00 C ATOM 212 O GLN A 16 -0.878 13.281 -1.518 1.00 1.00 O ATOM 213 CB GLN A 16 -0.521 12.757 -4.758 1.00 1.00 C ATOM 214 CG GLN A 16 0.087 11.873 -5.857 1.00 1.00 C ATOM 215 CD GLN A 16 0.764 12.730 -6.922 1.00 1.00 C ATOM 216 OE1 GLN A 16 0.139 13.155 -7.882 1.00 1.00 O ATOM 217 NE2 GLN A 16 2.046 13.010 -6.767 1.00 1.00 N ATOM 0 H GLN A 16 -2.357 11.037 -4.664 1.00 1.00 H new ATOM 0 HA GLN A 16 0.012 11.545 -3.079 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.407 13.257 -5.149 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.192 13.536 -4.488 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.812 11.187 -5.420 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.693 11.264 -6.314 1.00 1.00 H new ATOM 0 HE21 GLN A 16 2.553 12.647 -5.960 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.528 13.589 -7.455 1.00 1.00 H new ATOM 226 N GLY A 17 -2.836 13.171 -2.626 1.00 1.00 N ATOM 227 CA GLY A 17 -3.587 14.104 -1.811 1.00 1.00 C ATOM 228 C GLY A 17 -3.787 15.424 -2.561 1.00 1.00 C ATOM 229 O GLY A 17 -3.255 15.583 -3.661 1.00 1.00 O ATOM 0 H GLY A 17 -3.401 12.745 -3.361 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.555 13.674 -1.553 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -3.059 14.286 -0.875 1.00 1.00 H new ATOM 233 N PRO A 18 -4.556 16.374 -2.008 1.00 1.00 N ATOM 234 CA PRO A 18 -4.912 17.614 -2.699 1.00 1.00 C ATOM 235 C PRO A 18 -3.802 18.681 -2.732 1.00 1.00 C ATOM 236 O PRO A 18 -3.963 19.702 -3.409 1.00 1.00 O ATOM 237 CB PRO A 18 -6.145 18.129 -1.942 1.00 1.00 C ATOM 238 CG PRO A 18 -5.951 17.601 -0.519 1.00 1.00 C ATOM 239 CD PRO A 18 -5.296 16.242 -0.758 1.00 1.00 C ATOM 0 HA PRO A 18 -5.092 17.412 -3.755 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -6.199 19.218 -1.960 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -7.069 17.757 -2.384 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -5.316 18.259 0.075 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.898 17.507 0.012 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.631 15.978 0.064 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -6.045 15.453 -0.828 1.00 1.00 H new ATOM 247 N CYS A 19 -2.708 18.518 -1.985 1.00 1.00 N ATOM 248 CA CYS A 19 -1.659 19.529 -1.843 1.00 1.00 C ATOM 249 C CYS A 19 -0.712 19.597 -3.044 1.00 1.00 C ATOM 250 O CYS A 19 -0.960 19.007 -4.090 1.00 1.00 O ATOM 251 CB CYS A 19 -0.936 19.320 -0.507 1.00 1.00 C ATOM 252 SG CYS A 19 -2.111 19.468 0.852 1.00 1.00 S ATOM 0 H CYS A 19 -2.524 17.667 -1.454 1.00 1.00 H new ATOM 0 HA CYS A 19 -2.128 20.513 -1.830 1.00 1.00 H new ATOM 0 HB2 CYS A 19 -0.465 18.337 -0.488 1.00 1.00 H new ATOM 0 HB3 CYS A 19 -0.141 20.057 -0.394 1.00 1.00 H new ATOM 257 N ARG A 20 0.341 20.415 -2.926 1.00 1.00 N ATOM 258 CA ARG A 20 1.426 20.543 -3.905 1.00 1.00 C ATOM 259 C ARG A 20 2.821 20.458 -3.276 1.00 1.00 C ATOM 260 O ARG A 20 3.820 20.724 -3.939 1.00 1.00 O ATOM 261 CB ARG A 20 1.233 21.796 -4.762 1.00 1.00 C ATOM 262 CG ARG A 20 0.232 21.594 -5.919 1.00 1.00 C ATOM 263 CD ARG A 20 -0.996 22.509 -5.869 1.00 1.00 C ATOM 264 NE ARG A 20 -1.983 22.105 -4.846 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.759 22.928 -4.123 1.00 1.00 C ATOM 266 NH1 ARG A 20 -2.600 24.250 -4.186 1.00 1.00 N ATOM 267 NH2 ARG A 20 -3.699 22.429 -3.331 1.00 1.00 N ATOM 0 H ARG A 20 0.465 21.026 -2.119 1.00 1.00 H new ATOM 0 HA ARG A 20 1.369 19.679 -4.567 1.00 1.00 H new ATOM 0 HB2 ARG A 20 0.886 22.612 -4.128 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.196 22.099 -5.172 1.00 1.00 H new ATOM 0 HG2 ARG A 20 0.751 21.757 -6.863 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -0.104 20.557 -5.914 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -0.672 23.530 -5.668 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -1.477 22.514 -6.847 1.00 1.00 H new ATOM 0 HE ARG A 20 -2.084 21.105 -4.673 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.881 24.649 -4.790 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -3.197 24.863 -3.631 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -3.832 21.420 -3.271 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -4.288 23.055 -2.782 1.00 1.00 H new ATOM 281 N GLY A 21 2.877 20.203 -1.974 1.00 1.00 N ATOM 282 CA GLY A 21 4.134 19.941 -1.281 1.00 1.00 C ATOM 283 C GLY A 21 4.444 18.488 -1.666 1.00 1.00 C ATOM 284 O GLY A 21 3.509 17.773 -2.026 1.00 1.00 O ATOM 0 H GLY A 21 2.056 20.172 -1.370 1.00 1.00 H new ATOM 0 HA2 GLY A 21 4.922 20.621 -1.604 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.033 20.060 -0.202 1.00 1.00 H new ATOM 288 N TRP A 22 5.681 18.005 -1.568 1.00 1.00 N ATOM 289 CA TRP A 22 6.041 16.684 -2.051 1.00 1.00 C ATOM 290 C TRP A 22 6.893 16.003 -0.989 1.00 1.00 C ATOM 291 O TRP A 22 7.905 16.542 -0.550 1.00 1.00 O ATOM 292 CB TRP A 22 6.757 16.816 -3.402 1.00 1.00 C ATOM 293 CG TRP A 22 5.974 17.482 -4.507 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.454 18.485 -5.274 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.595 17.265 -4.965 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.477 18.922 -6.145 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.303 18.218 -5.988 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.540 16.390 -4.613 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.043 18.315 -6.603 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.275 16.466 -5.227 1.00 1.00 C ATOM 301 CH2 TRP A 22 2.023 17.428 -6.219 1.00 1.00 C ATOM 0 H TRP A 22 6.456 18.521 -1.152 1.00 1.00 H new ATOM 0 HA TRP A 22 5.161 16.064 -2.221 1.00 1.00 H new ATOM 0 HB2 TRP A 22 7.679 17.377 -3.248 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.043 15.819 -3.737 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.455 18.886 -5.214 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.608 19.674 -6.822 1.00 1.00 H new ATOM 0 HE3 TRP A 22 3.710 15.643 -3.852 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.861 19.062 -7.361 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.494 15.780 -4.933 1.00 1.00 H new ATOM 0 HH2 TRP A 22 1.050 17.486 -6.684 1.00 1.00 H new ATOM 312 N GLU A 23 6.435 14.828 -0.585 1.00 1.00 N ATOM 313 CA GLU A 23 6.921 13.970 0.488 1.00 1.00 C ATOM 314 C GLU A 23 7.034 12.533 -0.070 1.00 1.00 C ATOM 315 O GLU A 23 6.043 12.027 -0.598 1.00 1.00 O ATOM 316 CB GLU A 23 5.880 14.091 1.625 1.00 1.00 C ATOM 317 CG GLU A 23 5.997 13.089 2.777 1.00 1.00 C ATOM 318 CD GLU A 23 7.186 13.288 3.721 1.00 1.00 C ATOM 319 OE1 GLU A 23 8.230 13.796 3.278 1.00 1.00 O ATOM 320 OE2 GLU A 23 7.063 12.797 4.870 1.00 1.00 O ATOM 0 H GLU A 23 5.630 14.407 -1.048 1.00 1.00 H new ATOM 0 HA GLU A 23 7.904 14.247 0.869 1.00 1.00 H new ATOM 0 HB2 GLU A 23 5.946 15.096 2.041 1.00 1.00 H new ATOM 0 HB3 GLU A 23 4.886 13.992 1.188 1.00 1.00 H new ATOM 0 HG2 GLU A 23 5.080 13.133 3.365 1.00 1.00 H new ATOM 0 HG3 GLU A 23 6.057 12.086 2.355 1.00 1.00 H new ATOM 327 N PRO A 24 8.187 11.841 -0.021 1.00 1.00 N ATOM 328 CA PRO A 24 8.311 10.455 -0.481 1.00 1.00 C ATOM 329 C PRO A 24 7.551 9.493 0.436 1.00 1.00 C ATOM 330 O PRO A 24 7.643 9.524 1.669 1.00 1.00 O ATOM 331 CB PRO A 24 9.814 10.163 -0.492 1.00 1.00 C ATOM 332 CG PRO A 24 10.372 11.098 0.580 1.00 1.00 C ATOM 333 CD PRO A 24 9.464 12.322 0.481 1.00 1.00 C ATOM 0 HA PRO A 24 7.874 10.317 -1.470 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.021 9.118 -0.259 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.254 10.365 -1.468 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.331 10.645 1.571 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.414 11.353 0.389 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.345 12.798 1.454 1.00 1.00 H new ATOM 0 HD3 PRO A 24 9.889 13.069 -0.189 1.00 1.00 H new ATOM 341 N ARG A 25 6.806 8.588 -0.188 1.00 1.00 N ATOM 342 CA ARG A 25 6.094 7.486 0.450 1.00 1.00 C ATOM 343 C ARG A 25 6.266 6.252 -0.416 1.00 1.00 C ATOM 344 O ARG A 25 6.951 6.294 -1.436 1.00 1.00 O ATOM 345 CB ARG A 25 4.612 7.850 0.652 1.00 1.00 C ATOM 346 CG ARG A 25 4.394 8.865 1.773 1.00 1.00 C ATOM 347 CD ARG A 25 4.719 8.313 3.162 1.00 1.00 C ATOM 348 NE ARG A 25 4.465 9.326 4.199 1.00 1.00 N ATOM 349 CZ ARG A 25 5.366 10.216 4.642 1.00 1.00 C ATOM 350 NH1 ARG A 25 6.631 10.191 4.236 1.00 1.00 N ATOM 351 NH2 ARG A 25 5.004 11.156 5.506 1.00 1.00 N ATOM 0 H ARG A 25 6.676 8.603 -1.200 1.00 1.00 H new ATOM 0 HA ARG A 25 6.502 7.284 1.440 1.00 1.00 H new ATOM 0 HB2 ARG A 25 4.213 8.253 -0.279 1.00 1.00 H new ATOM 0 HB3 ARG A 25 4.048 6.944 0.875 1.00 1.00 H new ATOM 0 HG2 ARG A 25 5.013 9.742 1.585 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.356 9.197 1.756 1.00 1.00 H new ATOM 0 HD2 ARG A 25 4.115 7.427 3.357 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.763 8.001 3.199 1.00 1.00 H new ATOM 0 HE ARG A 25 3.533 9.354 4.612 1.00 1.00 H new ATOM 0 HH11 ARG A 25 6.939 9.482 3.570 1.00 1.00 H new ATOM 0 HH12 ARG A 25 7.294 10.881 4.590 1.00 1.00 H new ATOM 0 HH21 ARG A 25 4.039 11.203 5.834 1.00 1.00 H new ATOM 0 HH22 ARG A 25 5.690 11.832 5.842 1.00 1.00 H new ATOM 365 N TRP A 26 5.657 5.152 -0.003 1.00 1.00 N ATOM 366 CA TRP A 26 5.661 3.866 -0.668 1.00 1.00 C ATOM 367 C TRP A 26 4.201 3.492 -0.907 1.00 1.00 C ATOM 368 O TRP A 26 3.370 3.774 -0.047 1.00 1.00 O ATOM 369 CB TRP A 26 6.406 2.880 0.245 1.00 1.00 C ATOM 370 CG TRP A 26 7.879 3.105 0.347 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.506 4.022 1.118 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.923 2.426 -0.394 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.864 3.980 0.867 1.00 1.00 N ATOM 374 CE2 TRP A 26 10.161 3.078 -0.136 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.930 1.329 -1.272 1.00 1.00 C ATOM 376 CZ2 TRP A 26 11.337 2.731 -0.820 1.00 1.00 C ATOM 377 CZ3 TRP A 26 10.082 1.020 -2.013 1.00 1.00 C ATOM 378 CH2 TRP A 26 11.282 1.714 -1.789 1.00 1.00 C ATOM 0 H TRP A 26 5.114 5.136 0.860 1.00 1.00 H new ATOM 0 HA TRP A 26 6.171 3.864 -1.631 1.00 1.00 H new ATOM 0 HB2 TRP A 26 5.975 2.937 1.244 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.233 1.868 -0.120 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.021 4.684 1.820 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.558 4.543 1.359 1.00 1.00 H new ATOM 0 HE3 TRP A 26 8.044 0.720 -1.378 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.267 3.236 -0.606 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 10.045 0.242 -2.761 1.00 1.00 H new ATOM 0 HH2 TRP A 26 12.164 1.466 -2.362 1.00 1.00 H new ATOM 389 N ALA A 27 3.854 2.930 -2.065 1.00 1.00 N ATOM 390 CA ALA A 27 2.508 2.426 -2.321 1.00 1.00 C ATOM 391 C ALA A 27 2.606 1.150 -3.132 1.00 1.00 C ATOM 392 O ALA A 27 3.499 1.005 -3.979 1.00 1.00 O ATOM 393 CB ALA A 27 1.619 3.436 -3.059 1.00 1.00 C ATOM 0 H ALA A 27 4.497 2.812 -2.848 1.00 1.00 H new ATOM 0 HA ALA A 27 2.040 2.241 -1.354 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.632 3.003 -3.220 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.524 4.342 -2.461 1.00 1.00 H new ATOM 0 HB3 ALA A 27 2.069 3.681 -4.021 1.00 1.00 H new ATOM 399 N TYR A 28 1.659 0.249 -2.889 1.00 1.00 N ATOM 400 CA TYR A 28 1.548 -0.989 -3.625 1.00 1.00 C ATOM 401 C TYR A 28 0.908 -0.738 -4.977 1.00 1.00 C ATOM 402 O TYR A 28 0.045 0.126 -5.125 1.00 1.00 O ATOM 403 CB TYR A 28 0.730 -2.018 -2.849 1.00 1.00 C ATOM 404 CG TYR A 28 0.694 -3.346 -3.575 1.00 1.00 C ATOM 405 CD1 TYR A 28 1.813 -4.196 -3.561 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.441 -3.712 -4.314 1.00 1.00 C ATOM 407 CE1 TYR A 28 1.779 -5.428 -4.236 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.492 -4.950 -4.973 1.00 1.00 C ATOM 409 CZ TYR A 28 0.620 -5.815 -4.940 1.00 1.00 C ATOM 410 OH TYR A 28 0.573 -7.018 -5.573 1.00 1.00 O ATOM 0 H TYR A 28 0.946 0.366 -2.169 1.00 1.00 H new ATOM 0 HA TYR A 28 2.553 -1.386 -3.769 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.159 -2.154 -1.856 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.286 -1.649 -2.709 1.00 1.00 H new ATOM 0 HD1 TYR A 28 2.705 -3.901 -3.028 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.281 -3.036 -4.376 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.641 -6.079 -4.216 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.385 -5.240 -5.506 1.00 1.00 H new ATOM 0 HH TYR A 28 1.437 -7.471 -5.479 1.00 1.00 H new ATOM 420 N SER A 29 1.429 -1.373 -6.014 1.00 1.00 N ATOM 421 CA SER A 29 0.857 -1.358 -7.340 1.00 1.00 C ATOM 422 C SER A 29 0.463 -2.792 -7.698 1.00 1.00 C ATOM 423 O SER A 29 1.371 -3.588 -7.948 1.00 1.00 O ATOM 424 CB SER A 29 1.903 -0.698 -8.227 1.00 1.00 C ATOM 425 OG SER A 29 1.828 0.676 -7.897 1.00 1.00 O ATOM 0 H SER A 29 2.284 -1.926 -5.950 1.00 1.00 H new ATOM 0 HA SER A 29 -0.063 -0.785 -7.453 1.00 1.00 H new ATOM 0 HB2 SER A 29 2.898 -1.099 -8.034 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.691 -0.865 -9.283 1.00 1.00 H new ATOM 0 HG SER A 29 2.552 1.160 -8.346 1.00 1.00 H new ATOM 431 N PRO A 30 -0.838 -3.114 -7.843 1.00 1.00 N ATOM 432 CA PRO A 30 -1.258 -4.432 -8.305 1.00 1.00 C ATOM 433 C PRO A 30 -0.886 -4.625 -9.774 1.00 1.00 C ATOM 434 O PRO A 30 -0.501 -5.717 -10.173 1.00 1.00 O ATOM 435 CB PRO A 30 -2.772 -4.507 -8.072 1.00 1.00 C ATOM 436 CG PRO A 30 -3.221 -3.048 -8.015 1.00 1.00 C ATOM 437 CD PRO A 30 -1.999 -2.312 -7.468 1.00 1.00 C ATOM 0 HA PRO A 30 -0.757 -5.234 -7.763 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -3.272 -5.045 -8.877 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -3.006 -5.031 -7.145 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -3.503 -2.677 -9.000 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -4.088 -2.921 -7.366 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.930 -1.308 -7.886 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -2.063 -2.202 -6.385 1.00 1.00 H new ATOM 445 N LEU A 31 -0.904 -3.548 -10.567 1.00 1.00 N ATOM 446 CA LEU A 31 -0.468 -3.543 -11.961 1.00 1.00 C ATOM 447 C LEU A 31 1.035 -3.808 -12.114 1.00 1.00 C ATOM 448 O LEU A 31 1.491 -4.066 -13.221 1.00 1.00 O ATOM 449 CB LEU A 31 -0.875 -2.227 -12.629 1.00 1.00 C ATOM 450 CG LEU A 31 -2.368 -2.237 -13.012 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.804 -0.809 -13.312 1.00 1.00 C ATOM 452 CD2 LEU A 31 -2.671 -3.115 -14.235 1.00 1.00 C ATOM 0 H LEU A 31 -1.230 -2.636 -10.247 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.970 -4.368 -12.466 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -0.675 -1.396 -11.953 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -0.269 -2.065 -13.520 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.917 -2.658 -12.170 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -3.859 -0.800 -13.585 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.653 -0.189 -12.428 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -2.213 -0.414 -14.138 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -3.738 -3.079 -14.453 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -2.112 -2.746 -15.095 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -2.377 -4.144 -14.026 1.00 1.00 H new ATOM 464 N LEU A 32 1.809 -3.718 -11.027 1.00 1.00 N ATOM 465 CA LEU A 32 3.229 -4.066 -10.973 1.00 1.00 C ATOM 466 C LEU A 32 3.442 -5.299 -10.085 1.00 1.00 C ATOM 467 O LEU A 32 4.567 -5.764 -9.927 1.00 1.00 O ATOM 468 CB LEU A 32 4.004 -2.870 -10.417 1.00 1.00 C ATOM 469 CG LEU A 32 4.222 -1.758 -11.459 1.00 1.00 C ATOM 470 CD1 LEU A 32 4.683 -0.468 -10.768 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.264 -2.148 -12.515 1.00 1.00 C ATOM 0 H LEU A 32 1.449 -3.389 -10.131 1.00 1.00 H new ATOM 0 HA LEU A 32 3.588 -4.305 -11.974 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.465 -2.460 -9.563 1.00 1.00 H new ATOM 0 HB3 LEU A 32 4.972 -3.210 -10.049 1.00 1.00 H new ATOM 0 HG LEU A 32 3.266 -1.603 -11.959 1.00 1.00 H new ATOM 0 HD11 LEU A 32 4.834 0.311 -11.515 1.00 1.00 H new ATOM 0 HD12 LEU A 32 3.924 -0.145 -10.056 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.620 -0.652 -10.241 1.00 1.00 H new ATOM 0 HD21 LEU A 32 5.383 -1.332 -13.228 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.219 -2.347 -12.028 1.00 1.00 H new ATOM 0 HD23 LEU A 32 4.932 -3.043 -13.041 1.00 1.00 H new ATOM 483 N GLN A 33 2.361 -5.782 -9.469 1.00 1.00 N ATOM 484 CA GLN A 33 2.255 -6.841 -8.488 1.00 1.00 C ATOM 485 C GLN A 33 3.178 -6.584 -7.281 1.00 1.00 C ATOM 486 O GLN A 33 3.474 -7.512 -6.522 1.00 1.00 O ATOM 487 CB GLN A 33 2.448 -8.197 -9.197 1.00 1.00 C ATOM 488 CG GLN A 33 1.851 -9.362 -8.395 1.00 1.00 C ATOM 489 CD GLN A 33 2.860 -10.466 -8.078 1.00 1.00 C ATOM 490 OE1 GLN A 33 2.812 -11.552 -8.638 1.00 1.00 O ATOM 491 NE2 GLN A 33 3.793 -10.223 -7.172 1.00 1.00 N ATOM 0 H GLN A 33 1.442 -5.390 -9.675 1.00 1.00 H new ATOM 0 HA GLN A 33 1.259 -6.865 -8.046 1.00 1.00 H new ATOM 0 HB2 GLN A 33 1.982 -8.160 -10.182 1.00 1.00 H new ATOM 0 HB3 GLN A 33 3.512 -8.374 -9.355 1.00 1.00 H new ATOM 0 HG2 GLN A 33 1.441 -8.977 -7.461 1.00 1.00 H new ATOM 0 HG3 GLN A 33 1.020 -9.790 -8.956 1.00 1.00 H new ATOM 0 HE21 GLN A 33 3.829 -9.316 -6.708 1.00 1.00 H new ATOM 0 HE22 GLN A 33 4.476 -10.943 -6.938 1.00 1.00 H new ATOM 500 N GLN A 34 3.624 -5.343 -7.055 1.00 1.00 N ATOM 501 CA GLN A 34 4.604 -5.035 -6.018 1.00 1.00 C ATOM 502 C GLN A 34 4.505 -3.559 -5.647 1.00 1.00 C ATOM 503 O GLN A 34 3.907 -2.749 -6.362 1.00 1.00 O ATOM 504 CB GLN A 34 6.017 -5.356 -6.544 1.00 1.00 C ATOM 505 CG GLN A 34 7.076 -5.580 -5.448 1.00 1.00 C ATOM 506 CD GLN A 34 8.449 -5.867 -6.049 1.00 1.00 C ATOM 507 OE1 GLN A 34 9.379 -5.080 -5.900 1.00 1.00 O ATOM 508 NE2 GLN A 34 8.617 -6.983 -6.740 1.00 1.00 N ATOM 0 H GLN A 34 3.314 -4.529 -7.586 1.00 1.00 H new ATOM 0 HA GLN A 34 4.406 -5.637 -5.131 1.00 1.00 H new ATOM 0 HB2 GLN A 34 5.964 -6.249 -7.167 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.345 -4.539 -7.186 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.134 -4.698 -4.810 1.00 1.00 H new ATOM 0 HG3 GLN A 34 6.774 -6.413 -4.813 1.00 1.00 H new ATOM 0 HE21 GLN A 34 7.839 -7.631 -6.859 1.00 1.00 H new ATOM 0 HE22 GLN A 34 9.525 -7.195 -7.154 1.00 1.00 H new ATOM 517 N CYS A 35 5.139 -3.196 -4.540 1.00 1.00 N ATOM 518 CA CYS A 35 5.270 -1.826 -4.096 1.00 1.00 C ATOM 519 C CYS A 35 6.428 -1.114 -4.755 1.00 1.00 C ATOM 520 O CYS A 35 7.391 -1.723 -5.225 1.00 1.00 O ATOM 521 CB CYS A 35 5.490 -1.794 -2.594 1.00 1.00 C ATOM 522 SG CYS A 35 4.033 -1.933 -1.569 1.00 1.00 S ATOM 0 H CYS A 35 5.585 -3.867 -3.915 1.00 1.00 H new ATOM 0 HA CYS A 35 4.348 -1.315 -4.372 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.170 -2.605 -2.332 1.00 1.00 H new ATOM 0 HB3 CYS A 35 5.995 -0.861 -2.343 1.00 1.00 H new ATOM 527 N HIS A 36 6.329 0.213 -4.733 1.00 1.00 N ATOM 528 CA HIS A 36 7.377 1.120 -5.189 1.00 1.00 C ATOM 529 C HIS A 36 7.253 2.457 -4.440 1.00 1.00 C ATOM 530 O HIS A 36 6.160 2.768 -3.957 1.00 1.00 O ATOM 531 CB HIS A 36 7.264 1.279 -6.720 1.00 1.00 C ATOM 532 CG HIS A 36 5.994 1.948 -7.200 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.764 3.314 -7.191 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.869 1.332 -7.688 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.519 3.527 -7.650 1.00 1.00 C ATOM 536 NE2 HIS A 36 3.972 2.341 -7.968 1.00 1.00 N ATOM 0 H HIS A 36 5.499 0.697 -4.390 1.00 1.00 H new ATOM 0 HA HIS A 36 8.368 0.721 -4.971 1.00 1.00 H new ATOM 0 HB2 HIS A 36 8.118 1.857 -7.075 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.334 0.293 -7.179 1.00 1.00 H new ATOM 0 HD1 HIS A 36 6.423 4.031 -6.889 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.717 0.272 -7.825 1.00 1.00 H new ATOM 0 HE1 HIS A 36 4.039 4.489 -7.747 1.00 1.00 H new ATOM 545 N PRO A 37 8.319 3.275 -4.355 1.00 1.00 N ATOM 546 CA PRO A 37 8.216 4.606 -3.771 1.00 1.00 C ATOM 547 C PRO A 37 7.410 5.529 -4.689 1.00 1.00 C ATOM 548 O PRO A 37 7.230 5.217 -5.873 1.00 1.00 O ATOM 549 CB PRO A 37 9.642 5.105 -3.556 1.00 1.00 C ATOM 550 CG PRO A 37 10.521 4.220 -4.443 1.00 1.00 C ATOM 551 CD PRO A 37 9.665 3.015 -4.837 1.00 1.00 C ATOM 0 HA PRO A 37 7.686 4.588 -2.819 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.737 6.155 -3.832 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.933 5.024 -2.509 1.00 1.00 H new ATOM 0 HG2 PRO A 37 10.854 4.765 -5.326 1.00 1.00 H new ATOM 0 HG3 PRO A 37 11.416 3.902 -3.908 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.668 2.877 -5.918 1.00 1.00 H new ATOM 0 HD3 PRO A 37 10.062 2.100 -4.398 1.00 1.00 H new ATOM 559 N PHE A 38 6.926 6.665 -4.185 1.00 1.00 N ATOM 560 CA PHE A 38 6.167 7.629 -4.970 1.00 1.00 C ATOM 561 C PHE A 38 6.193 8.981 -4.266 1.00 1.00 C ATOM 562 O PHE A 38 6.562 9.066 -3.093 1.00 1.00 O ATOM 563 CB PHE A 38 4.721 7.145 -5.217 1.00 1.00 C ATOM 564 CG PHE A 38 3.726 7.316 -4.079 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.741 6.450 -2.969 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.737 8.315 -4.158 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.764 6.577 -1.964 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.769 8.443 -3.149 1.00 1.00 C ATOM 569 CZ PHE A 38 1.772 7.566 -2.051 1.00 1.00 C ATOM 0 H PHE A 38 7.053 6.941 -3.211 1.00 1.00 H new ATOM 0 HA PHE A 38 6.631 7.732 -5.951 1.00 1.00 H new ATOM 0 HB2 PHE A 38 4.332 7.673 -6.088 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.759 6.087 -5.476 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.502 5.688 -2.889 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.723 8.989 -5.002 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.778 5.907 -1.117 1.00 1.00 H new ATOM 0 HE2 PHE A 38 1.020 9.218 -3.217 1.00 1.00 H new ATOM 0 HZ PHE A 38 1.019 7.652 -1.282 1.00 1.00 H new ATOM 579 N VAL A 39 5.798 10.027 -4.987 1.00 1.00 N ATOM 580 CA VAL A 39 5.661 11.367 -4.450 1.00 1.00 C ATOM 581 C VAL A 39 4.232 11.503 -3.928 1.00 1.00 C ATOM 582 O VAL A 39 3.272 11.462 -4.701 1.00 1.00 O ATOM 583 CB VAL A 39 6.008 12.393 -5.549 1.00 1.00 C ATOM 584 CG1 VAL A 39 5.598 13.809 -5.146 1.00 1.00 C ATOM 585 CG2 VAL A 39 7.517 12.373 -5.843 1.00 1.00 C ATOM 0 H VAL A 39 5.561 9.960 -5.977 1.00 1.00 H new ATOM 0 HA VAL A 39 6.347 11.556 -3.625 1.00 1.00 H new ATOM 0 HB VAL A 39 5.452 12.110 -6.443 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.858 14.504 -5.944 1.00 1.00 H new ATOM 0 HG12 VAL A 39 4.522 13.841 -4.973 1.00 1.00 H new ATOM 0 HG13 VAL A 39 6.121 14.093 -4.233 1.00 1.00 H new ATOM 0 HG21 VAL A 39 7.746 13.102 -6.620 1.00 1.00 H new ATOM 0 HG22 VAL A 39 8.068 12.624 -4.936 1.00 1.00 H new ATOM 0 HG23 VAL A 39 7.809 11.379 -6.181 1.00 1.00 H new ATOM 595 N TYR A 40 4.104 11.649 -2.619 1.00 1.00 N ATOM 596 CA TYR A 40 2.891 11.926 -1.871 1.00 1.00 C ATOM 597 C TYR A 40 2.902 13.421 -1.525 1.00 1.00 C ATOM 598 O TYR A 40 3.930 14.079 -1.686 1.00 1.00 O ATOM 599 CB TYR A 40 2.892 10.982 -0.663 1.00 1.00 C ATOM 600 CG TYR A 40 2.043 11.359 0.526 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.641 11.380 0.442 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.679 11.655 1.745 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.117 11.684 1.585 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.925 11.873 2.903 1.00 1.00 C ATOM 605 CZ TYR A 40 0.516 11.893 2.826 1.00 1.00 C ATOM 606 OH TYR A 40 -0.213 12.133 3.941 1.00 1.00 O ATOM 0 H TYR A 40 4.913 11.570 -2.003 1.00 1.00 H new ATOM 0 HA TYR A 40 1.966 11.742 -2.417 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.570 9.999 -1.006 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.921 10.878 -0.320 1.00 1.00 H new ATOM 0 HD1 TYR A 40 0.149 11.164 -0.495 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.757 11.714 1.787 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.192 11.758 1.512 1.00 1.00 H new ATOM 0 HE2 TYR A 40 2.419 12.025 3.851 1.00 1.00 H new ATOM 0 HH TYR A 40 -0.941 12.754 3.729 1.00 1.00 H new ATOM 616 N GLY A 41 1.778 13.976 -1.072 1.00 1.00 N ATOM 617 CA GLY A 41 1.619 15.404 -0.833 1.00 1.00 C ATOM 618 C GLY A 41 1.588 15.817 0.636 1.00 1.00 C ATOM 619 O GLY A 41 1.338 16.986 0.924 1.00 1.00 O ATOM 0 H GLY A 41 0.941 13.434 -0.858 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.436 15.932 -1.325 1.00 1.00 H new ATOM 0 HA3 GLY A 41 0.695 15.735 -1.307 1.00 1.00 H new ATOM 623 N GLY A 42 1.807 14.886 1.567 1.00 1.00 N ATOM 624 CA GLY A 42 1.932 15.135 3.004 1.00 1.00 C ATOM 625 C GLY A 42 0.604 15.340 3.735 1.00 1.00 C ATOM 626 O GLY A 42 0.488 14.955 4.894 1.00 1.00 O ATOM 0 H GLY A 42 1.906 13.899 1.331 1.00 1.00 H new ATOM 0 HA2 GLY A 42 2.456 14.295 3.460 1.00 1.00 H new ATOM 0 HA3 GLY A 42 2.553 16.018 3.153 1.00 1.00 H new ATOM 630 N CYS A 43 -0.378 15.934 3.065 1.00 1.00 N ATOM 631 CA CYS A 43 -1.749 16.117 3.516 1.00 1.00 C ATOM 632 C CYS A 43 -2.585 14.872 3.174 1.00 1.00 C ATOM 633 O CYS A 43 -2.014 13.828 2.852 1.00 1.00 O ATOM 634 CB CYS A 43 -2.277 17.443 2.979 1.00 1.00 C ATOM 635 SG CYS A 43 -2.578 17.533 1.208 1.00 1.00 S ATOM 0 H CYS A 43 -0.226 16.324 2.135 1.00 1.00 H new ATOM 0 HA CYS A 43 -1.814 16.198 4.601 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.209 17.672 3.495 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -1.565 18.225 3.244 1.00 1.00 H new ATOM 640 N GLU A 44 -3.901 14.932 3.388 1.00 1.00 N ATOM 641 CA GLU A 44 -4.880 13.847 3.258 1.00 1.00 C ATOM 642 C GLU A 44 -4.544 12.853 2.137 1.00 1.00 C ATOM 643 O GLU A 44 -4.274 13.239 0.998 1.00 1.00 O ATOM 644 CB GLU A 44 -6.286 14.402 2.977 1.00 1.00 C ATOM 645 CG GLU A 44 -6.787 15.410 4.015 1.00 1.00 C ATOM 646 CD GLU A 44 -6.244 16.814 3.738 1.00 1.00 C ATOM 647 OE1 GLU A 44 -6.726 17.463 2.784 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.265 17.180 4.427 1.00 1.00 O ATOM 0 H GLU A 44 -4.344 15.804 3.678 1.00 1.00 H new ATOM 0 HA GLU A 44 -4.847 13.322 4.213 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.286 14.878 1.996 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -6.989 13.570 2.928 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -7.877 15.432 4.007 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -6.482 15.090 5.011 1.00 1.00 H new ATOM 655 N GLY A 45 -4.638 11.557 2.436 1.00 1.00 N ATOM 656 CA GLY A 45 -4.424 10.473 1.494 1.00 1.00 C ATOM 657 C GLY A 45 -5.115 9.216 2.014 1.00 1.00 C ATOM 658 O GLY A 45 -5.603 9.195 3.146 1.00 1.00 O ATOM 0 H GLY A 45 -4.873 11.229 3.373 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -4.820 10.742 0.515 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.357 10.290 1.367 1.00 1.00 H new ATOM 662 N ASN A 46 -5.158 8.166 1.192 1.00 1.00 N ATOM 663 CA ASN A 46 -5.860 6.929 1.532 1.00 1.00 C ATOM 664 C ASN A 46 -4.875 5.939 2.164 1.00 1.00 C ATOM 665 O ASN A 46 -3.690 6.221 2.332 1.00 1.00 O ATOM 666 CB ASN A 46 -6.488 6.255 0.296 1.00 1.00 C ATOM 667 CG ASN A 46 -7.503 7.058 -0.510 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.526 8.278 -0.498 1.00 1.00 O ATOM 669 ND2 ASN A 46 -8.349 6.379 -1.271 1.00 1.00 N ATOM 0 H ASN A 46 -4.709 8.150 0.276 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.658 7.194 2.226 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -5.679 5.966 -0.376 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -6.973 5.336 0.625 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -9.025 6.876 -1.851 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -8.325 5.359 -1.276 1.00 1.00 H new ATOM 676 N GLY A 47 -5.371 4.730 2.439 1.00 1.00 N ATOM 677 CA GLY A 47 -4.653 3.673 3.140 1.00 1.00 C ATOM 678 C GLY A 47 -3.467 3.111 2.365 1.00 1.00 C ATOM 679 O GLY A 47 -2.578 2.542 2.990 1.00 1.00 O ATOM 0 H GLY A 47 -6.315 4.455 2.169 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.299 4.060 4.096 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.347 2.862 3.362 1.00 1.00 H new ATOM 683 N ASN A 48 -3.427 3.244 1.031 1.00 1.00 N ATOM 684 CA ASN A 48 -2.248 2.838 0.267 1.00 1.00 C ATOM 685 C ASN A 48 -1.221 3.964 0.344 1.00 1.00 C ATOM 686 O ASN A 48 -0.992 4.695 -0.625 1.00 1.00 O ATOM 687 CB ASN A 48 -2.571 2.427 -1.181 1.00 1.00 C ATOM 688 CG ASN A 48 -1.358 1.781 -1.852 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.314 1.564 -1.248 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.465 1.430 -3.115 1.00 1.00 N ATOM 0 H ASN A 48 -4.188 3.625 0.469 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.833 1.933 0.711 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.408 1.729 -1.186 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.882 3.303 -1.750 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.681 0.979 -3.587 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.332 1.608 -3.622 1.00 1.00 H new ATOM 697 N ASN A 49 -0.657 4.150 1.537 1.00 1.00 N ATOM 698 CA ASN A 49 0.414 5.087 1.791 1.00 1.00 C ATOM 699 C ASN A 49 1.270 4.481 2.894 1.00 1.00 C ATOM 700 O ASN A 49 0.874 4.425 4.063 1.00 1.00 O ATOM 701 CB ASN A 49 -0.211 6.420 2.236 1.00 1.00 C ATOM 702 CG ASN A 49 0.811 7.527 2.431 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.620 7.525 3.358 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.770 8.519 1.558 1.00 1.00 N ATOM 0 H ASN A 49 -0.947 3.635 2.369 1.00 1.00 H new ATOM 0 HA ASN A 49 1.028 5.276 0.911 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -0.942 6.737 1.492 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.752 6.266 3.170 1.00 1.00 H new ATOM 0 HD21 ASN A 49 1.417 9.303 1.646 1.00 1.00 H new ATOM 0 HD22 ASN A 49 0.091 8.501 0.797 1.00 1.00 H new ATOM 711 N PHE A 50 2.494 4.121 2.533 1.00 1.00 N ATOM 712 CA PHE A 50 3.435 3.425 3.384 1.00 1.00 C ATOM 713 C PHE A 50 4.609 4.332 3.592 1.00 1.00 C ATOM 714 O PHE A 50 4.948 5.208 2.792 1.00 1.00 O ATOM 715 CB PHE A 50 3.784 2.034 2.848 1.00 1.00 C ATOM 716 CG PHE A 50 2.523 1.198 2.874 1.00 1.00 C ATOM 717 CD1 PHE A 50 2.051 0.712 4.109 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.709 1.100 1.732 1.00 1.00 C ATOM 719 CE1 PHE A 50 0.757 0.181 4.215 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.423 0.546 1.835 1.00 1.00 C ATOM 721 CZ PHE A 50 -0.069 0.123 3.081 1.00 1.00 C ATOM 0 H PHE A 50 2.868 4.315 1.604 1.00 1.00 H new ATOM 0 HA PHE A 50 2.995 3.208 4.357 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.176 2.103 1.833 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.560 1.573 3.459 1.00 1.00 H new ATOM 0 HD1 PHE A 50 2.689 0.748 4.979 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.072 1.450 0.777 1.00 1.00 H new ATOM 0 HE1 PHE A 50 0.397 -0.182 5.166 1.00 1.00 H new ATOM 0 HE2 PHE A 50 -0.191 0.445 0.952 1.00 1.00 H new ATOM 0 HZ PHE A 50 -1.080 -0.246 3.166 1.00 1.00 H new ATOM 731 N HIS A 51 5.229 4.103 4.727 1.00 1.00 N ATOM 732 CA HIS A 51 6.298 4.928 5.237 1.00 1.00 C ATOM 733 C HIS A 51 7.664 4.337 4.972 1.00 1.00 C ATOM 734 O HIS A 51 8.676 4.999 5.172 1.00 1.00 O ATOM 735 CB HIS A 51 6.002 5.076 6.725 1.00 1.00 C ATOM 736 CG HIS A 51 4.556 5.514 6.932 1.00 1.00 C ATOM 737 ND1 HIS A 51 3.962 6.619 6.333 1.00 1.00 N ATOM 738 CD2 HIS A 51 3.554 4.631 7.246 1.00 1.00 C ATOM 739 CE1 HIS A 51 2.634 6.384 6.255 1.00 1.00 C ATOM 740 NE2 HIS A 51 2.362 5.189 6.815 1.00 1.00 N ATOM 0 H HIS A 51 4.997 3.318 5.336 1.00 1.00 H new ATOM 0 HA HIS A 51 6.333 5.896 4.737 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.180 4.129 7.235 1.00 1.00 H new ATOM 0 HB3 HIS A 51 6.678 5.808 7.167 1.00 1.00 H new ATOM 0 HD2 HIS A 51 3.673 3.677 7.738 1.00 1.00 H new ATOM 0 HE1 HIS A 51 1.906 7.048 5.814 1.00 1.00 H new ATOM 0 HE2 HIS A 51 1.437 4.768 6.906 1.00 1.00 H new ATOM 749 N SER A 52 7.666 3.121 4.465 1.00 1.00 N ATOM 750 CA SER A 52 8.868 2.340 4.273 1.00 1.00 C ATOM 751 C SER A 52 8.615 1.243 3.248 1.00 1.00 C ATOM 752 O SER A 52 7.474 0.987 2.863 1.00 1.00 O ATOM 753 CB SER A 52 9.258 1.746 5.643 1.00 1.00 C ATOM 754 OG SER A 52 8.091 1.345 6.342 1.00 1.00 O ATOM 0 H SER A 52 6.816 2.640 4.170 1.00 1.00 H new ATOM 0 HA SER A 52 9.682 2.958 3.894 1.00 1.00 H new ATOM 0 HB2 SER A 52 9.921 0.892 5.504 1.00 1.00 H new ATOM 0 HB3 SER A 52 9.807 2.485 6.227 1.00 1.00 H new ATOM 0 HG SER A 52 8.343 0.784 7.105 1.00 1.00 H new ATOM 760 N ARG A 53 9.705 0.608 2.812 1.00 1.00 N ATOM 761 CA ARG A 53 9.674 -0.557 1.941 1.00 1.00 C ATOM 762 C ARG A 53 8.933 -1.663 2.686 1.00 1.00 C ATOM 763 O ARG A 53 7.895 -2.104 2.232 1.00 1.00 O ATOM 764 CB ARG A 53 11.106 -0.924 1.551 1.00 1.00 C ATOM 765 CG ARG A 53 11.183 -2.154 0.649 1.00 1.00 C ATOM 766 CD ARG A 53 10.584 -1.903 -0.730 1.00 1.00 C ATOM 767 NE ARG A 53 10.862 -3.007 -1.668 1.00 1.00 N ATOM 768 CZ ARG A 53 10.217 -3.223 -2.823 1.00 1.00 C ATOM 769 NH1 ARG A 53 9.093 -2.574 -3.091 1.00 1.00 N ATOM 770 NH2 ARG A 53 10.737 -4.060 -3.713 1.00 1.00 N ATOM 0 H ARG A 53 10.650 0.899 3.062 1.00 1.00 H new ATOM 0 HA ARG A 53 9.144 -0.372 1.007 1.00 1.00 H new ATOM 0 HB2 ARG A 53 11.566 -0.077 1.041 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.687 -1.106 2.455 1.00 1.00 H new ATOM 0 HG2 ARG A 53 12.225 -2.456 0.540 1.00 1.00 H new ATOM 0 HG3 ARG A 53 10.659 -2.983 1.124 1.00 1.00 H new ATOM 0 HD2 ARG A 53 9.506 -1.770 -0.637 1.00 1.00 H new ATOM 0 HD3 ARG A 53 10.986 -0.974 -1.135 1.00 1.00 H new ATOM 0 HE ARG A 53 11.605 -3.659 -1.417 1.00 1.00 H new ATOM 0 HH11 ARG A 53 8.716 -1.907 -2.417 1.00 1.00 H new ATOM 0 HH12 ARG A 53 8.605 -2.741 -3.971 1.00 1.00 H new ATOM 0 HH21 ARG A 53 11.619 -4.532 -3.515 1.00 1.00 H new ATOM 0 HH22 ARG A 53 10.254 -4.231 -4.595 1.00 1.00 H new ATOM 784 N GLU A 54 9.454 -2.026 3.856 1.00 1.00 N ATOM 785 CA GLU A 54 8.919 -2.958 4.842 1.00 1.00 C ATOM 786 C GLU A 54 7.395 -2.909 4.948 1.00 1.00 C ATOM 787 O GLU A 54 6.726 -3.853 4.531 1.00 1.00 O ATOM 788 CB GLU A 54 9.660 -2.568 6.137 1.00 1.00 C ATOM 789 CG GLU A 54 9.071 -2.938 7.509 1.00 1.00 C ATOM 790 CD GLU A 54 8.842 -1.641 8.301 1.00 1.00 C ATOM 791 OE1 GLU A 54 8.175 -0.739 7.732 1.00 1.00 O ATOM 792 OE2 GLU A 54 9.433 -1.481 9.384 1.00 1.00 O ATOM 0 H GLU A 54 10.345 -1.638 4.165 1.00 1.00 H new ATOM 0 HA GLU A 54 9.088 -4.002 4.579 1.00 1.00 H new ATOM 0 HB2 GLU A 54 10.656 -3.008 6.084 1.00 1.00 H new ATOM 0 HB3 GLU A 54 9.788 -1.486 6.122 1.00 1.00 H new ATOM 0 HG2 GLU A 54 8.133 -3.479 7.386 1.00 1.00 H new ATOM 0 HG3 GLU A 54 9.751 -3.598 8.049 1.00 1.00 H new ATOM 799 N SER A 55 6.858 -1.788 5.425 1.00 1.00 N ATOM 800 CA SER A 55 5.416 -1.666 5.643 1.00 1.00 C ATOM 801 C SER A 55 4.613 -1.870 4.350 1.00 1.00 C ATOM 802 O SER A 55 3.495 -2.386 4.373 1.00 1.00 O ATOM 803 CB SER A 55 5.065 -0.354 6.370 1.00 1.00 C ATOM 804 OG SER A 55 5.534 0.837 5.742 1.00 1.00 O ATOM 0 H SER A 55 7.395 -0.955 5.667 1.00 1.00 H new ATOM 0 HA SER A 55 5.116 -2.478 6.306 1.00 1.00 H new ATOM 0 HB2 SER A 55 3.981 -0.291 6.467 1.00 1.00 H new ATOM 0 HB3 SER A 55 5.473 -0.397 7.380 1.00 1.00 H new ATOM 0 HG SER A 55 6.505 0.905 5.853 1.00 1.00 H new ATOM 810 N CYS A 56 5.170 -1.447 3.215 1.00 1.00 N ATOM 811 CA CYS A 56 4.493 -1.559 1.942 1.00 1.00 C ATOM 812 C CYS A 56 4.497 -3.019 1.502 1.00 1.00 C ATOM 813 O CYS A 56 3.467 -3.519 1.066 1.00 1.00 O ATOM 814 CB CYS A 56 5.215 -0.685 0.920 1.00 1.00 C ATOM 815 SG CYS A 56 4.181 -0.227 -0.489 1.00 1.00 S ATOM 0 H CYS A 56 6.096 -1.022 3.161 1.00 1.00 H new ATOM 0 HA CYS A 56 3.460 -1.222 2.027 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.568 0.221 1.412 1.00 1.00 H new ATOM 0 HB3 CYS A 56 6.096 -1.215 0.558 1.00 1.00 H new ATOM 820 N GLU A 57 5.637 -3.699 1.625 1.00 1.00 N ATOM 821 CA GLU A 57 5.731 -5.107 1.263 1.00 1.00 C ATOM 822 C GLU A 57 4.734 -5.929 2.092 1.00 1.00 C ATOM 823 O GLU A 57 4.152 -6.866 1.550 1.00 1.00 O ATOM 824 CB GLU A 57 7.143 -5.664 1.354 1.00 1.00 C ATOM 825 CG GLU A 57 8.156 -4.997 0.410 1.00 1.00 C ATOM 826 CD GLU A 57 7.638 -4.235 -0.823 1.00 1.00 C ATOM 827 OE1 GLU A 57 7.409 -4.842 -1.895 1.00 1.00 O ATOM 828 OE2 GLU A 57 7.677 -2.981 -0.795 1.00 1.00 O ATOM 0 H GLU A 57 6.506 -3.295 1.973 1.00 1.00 H new ATOM 0 HA GLU A 57 5.464 -5.187 0.209 1.00 1.00 H new ATOM 0 HB2 GLU A 57 7.496 -5.557 2.379 1.00 1.00 H new ATOM 0 HB3 GLU A 57 7.113 -6.732 1.137 1.00 1.00 H new ATOM 0 HG2 GLU A 57 8.748 -4.300 1.003 1.00 1.00 H new ATOM 0 HG3 GLU A 57 8.836 -5.772 0.056 1.00 1.00 H new ATOM 835 N ASP A 58 4.508 -5.576 3.368 1.00 1.00 N ATOM 836 CA ASP A 58 3.469 -6.219 4.191 1.00 1.00 C ATOM 837 C ASP A 58 2.080 -5.909 3.618 1.00 1.00 C ATOM 838 O ASP A 58 1.231 -6.803 3.491 1.00 1.00 O ATOM 839 CB ASP A 58 3.534 -5.771 5.655 1.00 1.00 C ATOM 840 CG ASP A 58 2.365 -6.376 6.444 1.00 1.00 C ATOM 841 OD1 ASP A 58 2.403 -7.605 6.683 1.00 1.00 O ATOM 842 OD2 ASP A 58 1.445 -5.607 6.804 1.00 1.00 O ATOM 0 H ASP A 58 5.032 -4.848 3.853 1.00 1.00 H new ATOM 0 HA ASP A 58 3.651 -7.293 4.164 1.00 1.00 H new ATOM 0 HB2 ASP A 58 4.481 -6.082 6.097 1.00 1.00 H new ATOM 0 HB3 ASP A 58 3.497 -4.683 5.713 1.00 1.00 H new ATOM 847 N ALA A 59 1.864 -4.652 3.190 1.00 1.00 N ATOM 848 CA ALA A 59 0.633 -4.274 2.506 1.00 1.00 C ATOM 849 C ALA A 59 0.368 -5.208 1.322 1.00 1.00 C ATOM 850 O ALA A 59 -0.799 -5.505 1.085 1.00 1.00 O ATOM 851 CB ALA A 59 0.640 -2.812 2.069 1.00 1.00 C ATOM 0 H ALA A 59 2.530 -3.889 3.310 1.00 1.00 H new ATOM 0 HA ALA A 59 -0.184 -4.381 3.220 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.298 -2.579 1.564 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.751 -2.171 2.944 1.00 1.00 H new ATOM 0 HB3 ALA A 59 1.472 -2.640 1.386 1.00 1.00 H new ATOM 857 N CYS A 60 1.418 -5.677 0.635 1.00 1.00 N ATOM 858 CA CYS A 60 1.584 -6.644 -0.429 1.00 1.00 C ATOM 859 C CYS A 60 2.954 -6.428 -1.098 1.00 1.00 C ATOM 860 O CYS A 60 3.431 -5.299 -1.153 1.00 1.00 O ATOM 861 CB CYS A 60 0.475 -6.586 -1.469 1.00 1.00 C ATOM 862 SG CYS A 60 -1.110 -7.423 -1.172 1.00 1.00 S ATOM 0 H CYS A 60 2.337 -5.303 0.873 1.00 1.00 H new ATOM 0 HA CYS A 60 1.530 -7.636 0.020 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.255 -5.533 -1.647 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.882 -6.988 -2.397 1.00 1.00 H new ATOM 867 N PRO A 61 3.541 -7.439 -1.763 1.00 1.00 N ATOM 868 CA PRO A 61 2.962 -8.748 -2.006 1.00 1.00 C ATOM 869 C PRO A 61 3.286 -9.751 -0.886 1.00 1.00 C ATOM 870 O PRO A 61 4.447 -10.044 -0.610 1.00 1.00 O ATOM 871 CB PRO A 61 3.585 -9.187 -3.335 1.00 1.00 C ATOM 872 CG PRO A 61 4.986 -8.568 -3.301 1.00 1.00 C ATOM 873 CD PRO A 61 4.803 -7.294 -2.474 1.00 1.00 C ATOM 0 HA PRO A 61 1.873 -8.708 -2.036 1.00 1.00 H new ATOM 0 HB2 PRO A 61 3.629 -10.273 -3.417 1.00 1.00 H new ATOM 0 HB3 PRO A 61 3.008 -8.826 -4.186 1.00 1.00 H new ATOM 0 HG2 PRO A 61 5.710 -9.242 -2.843 1.00 1.00 H new ATOM 0 HG3 PRO A 61 5.349 -8.345 -4.304 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.629 -7.164 -1.775 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.787 -6.414 -3.116 1.00 1.00 H new