USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=7 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 -177:sc= 2.16 USER MOD Set 1.2: A 55 SER OG : rot -81:sc= 1.27 USER MOD Set 2.1: A 29 SER OG : rot 176:sc= 0.298 USER MOD Set 2.2: A 36 HIS : no HE2:sc= 1.65 K(o=1.9,f=-8.2!) USER MOD Single : A 16 GLN : amide:sc= -0.221 X(o=-0.22,f=-0.17) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 1.05 K(o=1,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.159 K(o=0.16,f=-4.8!) USER MOD Single : A 40 TYR OH : rot -43:sc= 0.909 USER MOD Single : A 46 ASN : amide:sc= -0.707 K(o=-0.71,f=-2.3!) USER MOD Single : A 48 ASN : amide:sc= 2.25 K(o=2.3,f=-7.8!) USER MOD Single : A 49 ASN : amide:sc= 1.23 K(o=1.2,f=-10!) USER MOD Single : A 51 HIS : no HE2:sc= -0.387 X(o=-0.39,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 114 N ALA A 9 -6.985 -1.481 0.986 1.00 1.00 N ATOM 115 CA ALA A 9 -6.108 -0.434 0.495 1.00 1.00 C ATOM 116 C ALA A 9 -5.105 -1.035 -0.495 1.00 1.00 C ATOM 117 O ALA A 9 -4.681 -0.352 -1.419 1.00 1.00 O ATOM 118 CB ALA A 9 -5.360 0.207 1.666 1.00 1.00 C ATOM 0 HA ALA A 9 -6.701 0.330 -0.008 1.00 1.00 H new ATOM 0 HB1 ALA A 9 -4.703 0.992 1.292 1.00 1.00 H new ATOM 0 HB2 ALA A 9 -6.078 0.637 2.365 1.00 1.00 H new ATOM 0 HB3 ALA A 9 -4.766 -0.551 2.177 1.00 1.00 H new ATOM 124 N CYS A 10 -4.758 -2.311 -0.339 1.00 1.00 N ATOM 125 CA CYS A 10 -3.844 -3.007 -1.240 1.00 1.00 C ATOM 126 C CYS A 10 -4.388 -3.054 -2.679 1.00 1.00 C ATOM 127 O CYS A 10 -3.621 -3.044 -3.640 1.00 1.00 O ATOM 128 CB CYS A 10 -3.588 -4.403 -0.663 1.00 1.00 C ATOM 129 SG CYS A 10 -2.576 -5.512 -1.667 1.00 1.00 S ATOM 0 H CYS A 10 -5.106 -2.894 0.422 1.00 1.00 H new ATOM 0 HA CYS A 10 -2.900 -2.467 -1.308 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -3.108 -4.288 0.309 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -4.551 -4.883 -0.489 1.00 1.00 H new ATOM 134 N VAL A 11 -5.709 -3.054 -2.845 1.00 1.00 N ATOM 135 CA VAL A 11 -6.399 -3.130 -4.131 1.00 1.00 C ATOM 136 C VAL A 11 -6.602 -1.715 -4.717 1.00 1.00 C ATOM 137 O VAL A 11 -7.107 -1.560 -5.828 1.00 1.00 O ATOM 138 CB VAL A 11 -7.743 -3.881 -3.922 1.00 1.00 C ATOM 139 CG1 VAL A 11 -8.300 -4.457 -5.234 1.00 1.00 C ATOM 140 CG2 VAL A 11 -7.634 -5.062 -2.934 1.00 1.00 C ATOM 0 H VAL A 11 -6.353 -2.999 -2.056 1.00 1.00 H new ATOM 0 HA VAL A 11 -5.801 -3.683 -4.856 1.00 1.00 H new ATOM 0 HB VAL A 11 -8.409 -3.119 -3.518 1.00 1.00 H new ATOM 0 HG11 VAL A 11 -9.240 -4.972 -5.035 1.00 1.00 H new ATOM 0 HG12 VAL A 11 -8.473 -3.647 -5.942 1.00 1.00 H new ATOM 0 HG13 VAL A 11 -7.583 -5.161 -5.656 1.00 1.00 H new ATOM 0 HG21 VAL A 11 -8.607 -5.543 -2.833 1.00 1.00 H new ATOM 0 HG22 VAL A 11 -6.909 -5.784 -3.309 1.00 1.00 H new ATOM 0 HG23 VAL A 11 -7.309 -4.694 -1.961 1.00 1.00 H new ATOM 150 N LEU A 12 -6.233 -0.661 -3.982 1.00 1.00 N ATOM 151 CA LEU A 12 -6.464 0.736 -4.321 1.00 1.00 C ATOM 152 C LEU A 12 -5.148 1.382 -4.769 1.00 1.00 C ATOM 153 O LEU A 12 -4.093 1.045 -4.235 1.00 1.00 O ATOM 154 CB LEU A 12 -7.129 1.379 -3.093 1.00 1.00 C ATOM 155 CG LEU A 12 -7.041 2.904 -2.945 1.00 1.00 C ATOM 156 CD1 LEU A 12 -8.335 3.609 -3.382 1.00 1.00 C ATOM 157 CD2 LEU A 12 -6.737 3.263 -1.492 1.00 1.00 C ATOM 0 H LEU A 12 -5.743 -0.770 -3.094 1.00 1.00 H new ATOM 0 HA LEU A 12 -7.135 0.873 -5.169 1.00 1.00 H new ATOM 0 HB2 LEU A 12 -8.184 1.104 -3.102 1.00 1.00 H new ATOM 0 HB3 LEU A 12 -6.690 0.931 -2.202 1.00 1.00 H new ATOM 0 HG LEU A 12 -6.239 3.248 -3.599 1.00 1.00 H new ATOM 0 HD11 LEU A 12 -8.222 4.686 -3.258 1.00 1.00 H new ATOM 0 HD12 LEU A 12 -8.537 3.383 -4.429 1.00 1.00 H new ATOM 0 HD13 LEU A 12 -9.165 3.258 -2.769 1.00 1.00 H new ATOM 0 HD21 LEU A 12 -6.675 4.346 -1.390 1.00 1.00 H new ATOM 0 HD22 LEU A 12 -7.531 2.883 -0.849 1.00 1.00 H new ATOM 0 HD23 LEU A 12 -5.787 2.816 -1.198 1.00 1.00 H new ATOM 169 N PRO A 13 -5.167 2.322 -5.728 1.00 1.00 N ATOM 170 CA PRO A 13 -3.958 2.988 -6.181 1.00 1.00 C ATOM 171 C PRO A 13 -3.420 3.989 -5.152 1.00 1.00 C ATOM 172 O PRO A 13 -4.064 4.337 -4.161 1.00 1.00 O ATOM 173 CB PRO A 13 -4.327 3.663 -7.504 1.00 1.00 C ATOM 174 CG PRO A 13 -5.847 3.839 -7.451 1.00 1.00 C ATOM 175 CD PRO A 13 -6.341 2.830 -6.413 1.00 1.00 C ATOM 0 HA PRO A 13 -3.146 2.273 -6.314 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -3.822 4.623 -7.611 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -4.030 3.050 -8.355 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -6.114 4.857 -7.167 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -6.298 3.652 -8.426 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -7.024 3.304 -5.708 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -6.889 2.019 -6.893 1.00 1.00 H new ATOM 183 N ALA A 14 -2.214 4.481 -5.429 1.00 1.00 N ATOM 184 CA ALA A 14 -1.583 5.529 -4.641 1.00 1.00 C ATOM 185 C ALA A 14 -2.376 6.832 -4.788 1.00 1.00 C ATOM 186 O ALA A 14 -2.919 7.102 -5.861 1.00 1.00 O ATOM 187 CB ALA A 14 -0.154 5.739 -5.154 1.00 1.00 C ATOM 0 H ALA A 14 -1.646 4.159 -6.213 1.00 1.00 H new ATOM 0 HA ALA A 14 -1.563 5.240 -3.590 1.00 1.00 H new ATOM 0 HB1 ALA A 14 0.330 6.523 -4.571 1.00 1.00 H new ATOM 0 HB2 ALA A 14 0.409 4.811 -5.053 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -0.184 6.033 -6.203 1.00 1.00 H new ATOM 193 N VAL A 15 -2.368 7.683 -3.759 1.00 1.00 N ATOM 194 CA VAL A 15 -2.973 9.012 -3.811 1.00 1.00 C ATOM 195 C VAL A 15 -1.968 9.987 -3.222 1.00 1.00 C ATOM 196 O VAL A 15 -1.459 9.801 -2.115 1.00 1.00 O ATOM 197 CB VAL A 15 -4.318 9.080 -3.074 1.00 1.00 C ATOM 198 CG1 VAL A 15 -4.983 10.460 -3.194 1.00 1.00 C ATOM 199 CG2 VAL A 15 -5.304 8.025 -3.591 1.00 1.00 C ATOM 0 H VAL A 15 -1.938 7.465 -2.860 1.00 1.00 H new ATOM 0 HA VAL A 15 -3.202 9.268 -4.846 1.00 1.00 H new ATOM 0 HB VAL A 15 -4.085 8.886 -2.027 1.00 1.00 H new ATOM 0 HG11 VAL A 15 -5.931 10.455 -2.656 1.00 1.00 H new ATOM 0 HG12 VAL A 15 -4.327 11.218 -2.767 1.00 1.00 H new ATOM 0 HG13 VAL A 15 -5.164 10.687 -4.245 1.00 1.00 H new ATOM 0 HG21 VAL A 15 -6.243 8.106 -3.044 1.00 1.00 H new ATOM 0 HG22 VAL A 15 -5.487 8.188 -4.653 1.00 1.00 H new ATOM 0 HG23 VAL A 15 -4.883 7.030 -3.444 1.00 1.00 H new ATOM 209 N GLN A 16 -1.689 11.015 -4.010 1.00 1.00 N ATOM 210 CA GLN A 16 -0.687 12.040 -3.734 1.00 1.00 C ATOM 211 C GLN A 16 -1.242 13.131 -2.817 1.00 1.00 C ATOM 212 O GLN A 16 -0.473 13.773 -2.111 1.00 1.00 O ATOM 213 CB GLN A 16 -0.130 12.634 -5.043 1.00 1.00 C ATOM 214 CG GLN A 16 0.303 11.556 -6.063 1.00 1.00 C ATOM 215 CD GLN A 16 1.493 11.946 -6.952 1.00 1.00 C ATOM 216 OE1 GLN A 16 2.298 11.101 -7.332 1.00 1.00 O ATOM 217 NE2 GLN A 16 1.628 13.207 -7.337 1.00 1.00 N ATOM 0 H GLN A 16 -2.173 11.166 -4.895 1.00 1.00 H new ATOM 0 HA GLN A 16 0.140 11.564 -3.207 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -0.889 13.271 -5.497 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.724 13.270 -4.812 1.00 1.00 H new ATOM 0 HG2 GLN A 16 0.557 10.645 -5.521 1.00 1.00 H new ATOM 0 HG3 GLN A 16 -0.547 11.320 -6.703 1.00 1.00 H new ATOM 0 HE21 GLN A 16 0.960 13.911 -7.022 1.00 1.00 H new ATOM 0 HE22 GLN A 16 2.400 13.474 -7.948 1.00 1.00 H new ATOM 226 N GLY A 17 -2.561 13.314 -2.790 1.00 1.00 N ATOM 227 CA GLY A 17 -3.228 14.312 -1.971 1.00 1.00 C ATOM 228 C GLY A 17 -3.274 15.678 -2.669 1.00 1.00 C ATOM 229 O GLY A 17 -2.677 15.845 -3.734 1.00 1.00 O ATOM 0 H GLY A 17 -3.206 12.758 -3.351 1.00 1.00 H new ATOM 0 HA2 GLY A 17 -4.243 13.982 -1.749 1.00 1.00 H new ATOM 0 HA3 GLY A 17 -2.708 14.407 -1.018 1.00 1.00 H new ATOM 233 N PRO A 18 -3.984 16.667 -2.098 1.00 1.00 N ATOM 234 CA PRO A 18 -4.213 17.966 -2.732 1.00 1.00 C ATOM 235 C PRO A 18 -3.079 19.000 -2.598 1.00 1.00 C ATOM 236 O PRO A 18 -3.179 20.075 -3.198 1.00 1.00 O ATOM 237 CB PRO A 18 -5.494 18.482 -2.063 1.00 1.00 C ATOM 238 CG PRO A 18 -5.429 17.894 -0.654 1.00 1.00 C ATOM 239 CD PRO A 18 -4.808 16.521 -0.902 1.00 1.00 C ATOM 0 HA PRO A 18 -4.278 17.831 -3.812 1.00 1.00 H new ATOM 0 HB2 PRO A 18 -5.523 19.571 -2.041 1.00 1.00 H new ATOM 0 HB3 PRO A 18 -6.385 18.150 -2.595 1.00 1.00 H new ATOM 0 HG2 PRO A 18 -4.818 18.502 0.013 1.00 1.00 H new ATOM 0 HG3 PRO A 18 -6.417 17.817 -0.199 1.00 1.00 H new ATOM 0 HD2 PRO A 18 -4.207 16.204 -0.050 1.00 1.00 H new ATOM 0 HD3 PRO A 18 -5.579 15.764 -1.048 1.00 1.00 H new ATOM 247 N CYS A 19 -2.040 18.764 -1.792 1.00 1.00 N ATOM 248 CA CYS A 19 -0.996 19.757 -1.515 1.00 1.00 C ATOM 249 C CYS A 19 -0.019 19.963 -2.681 1.00 1.00 C ATOM 250 O CYS A 19 -0.234 19.477 -3.788 1.00 1.00 O ATOM 251 CB CYS A 19 -0.287 19.422 -0.200 1.00 1.00 C ATOM 252 SG CYS A 19 -1.412 19.552 1.199 1.00 1.00 S ATOM 0 H CYS A 19 -1.898 17.876 -1.311 1.00 1.00 H new ATOM 0 HA CYS A 19 -1.488 20.723 -1.401 1.00 1.00 H new ATOM 0 HB2 CYS A 19 0.119 18.412 -0.250 1.00 1.00 H new ATOM 0 HB3 CYS A 19 0.556 20.098 -0.056 1.00 1.00 H new ATOM 257 N ARG A 20 1.020 20.776 -2.453 1.00 1.00 N ATOM 258 CA ARG A 20 2.123 21.009 -3.392 1.00 1.00 C ATOM 259 C ARG A 20 3.511 20.858 -2.755 1.00 1.00 C ATOM 260 O ARG A 20 4.521 21.158 -3.384 1.00 1.00 O ATOM 261 CB ARG A 20 1.936 22.350 -4.108 1.00 1.00 C ATOM 262 CG ARG A 20 0.951 22.275 -5.295 1.00 1.00 C ATOM 263 CD ARG A 20 -0.291 23.164 -5.155 1.00 1.00 C ATOM 264 NE ARG A 20 -1.291 22.635 -4.204 1.00 1.00 N ATOM 265 CZ ARG A 20 -2.094 23.362 -3.412 1.00 1.00 C ATOM 266 NH1 ARG A 20 -1.951 24.683 -3.314 1.00 1.00 N ATOM 267 NH2 ARG A 20 -3.047 22.766 -2.708 1.00 1.00 N ATOM 0 H ARG A 20 1.119 21.304 -1.586 1.00 1.00 H new ATOM 0 HA ARG A 20 2.084 20.219 -4.142 1.00 1.00 H new ATOM 0 HB2 ARG A 20 1.576 23.089 -3.392 1.00 1.00 H new ATOM 0 HB3 ARG A 20 2.903 22.700 -4.469 1.00 1.00 H new ATOM 0 HG2 ARG A 20 1.480 22.554 -6.206 1.00 1.00 H new ATOM 0 HG3 ARG A 20 0.629 21.241 -5.417 1.00 1.00 H new ATOM 0 HD2 ARG A 20 0.018 24.157 -4.830 1.00 1.00 H new ATOM 0 HD3 ARG A 20 -0.757 23.280 -6.133 1.00 1.00 H new ATOM 0 HE ARG A 20 -1.379 21.621 -4.144 1.00 1.00 H new ATOM 0 HH11 ARG A 20 -1.222 25.158 -3.846 1.00 1.00 H new ATOM 0 HH12 ARG A 20 -2.571 25.219 -2.707 1.00 1.00 H new ATOM 0 HH21 ARG A 20 -3.169 21.755 -2.769 1.00 1.00 H new ATOM 0 HH22 ARG A 20 -3.657 23.318 -2.106 1.00 1.00 H new ATOM 281 N GLY A 21 3.549 20.472 -1.485 1.00 1.00 N ATOM 282 CA GLY A 21 4.774 20.131 -0.764 1.00 1.00 C ATOM 283 C GLY A 21 4.942 18.643 -1.102 1.00 1.00 C ATOM 284 O GLY A 21 3.925 18.013 -1.389 1.00 1.00 O ATOM 0 H GLY A 21 2.709 20.385 -0.912 1.00 1.00 H new ATOM 0 HA2 GLY A 21 5.624 20.724 -1.101 1.00 1.00 H new ATOM 0 HA3 GLY A 21 4.675 20.297 0.309 1.00 1.00 H new ATOM 288 N TRP A 22 6.128 18.036 -1.026 1.00 1.00 N ATOM 289 CA TRP A 22 6.308 16.669 -1.484 1.00 1.00 C ATOM 290 C TRP A 22 7.207 15.876 -0.543 1.00 1.00 C ATOM 291 O TRP A 22 8.347 16.249 -0.275 1.00 1.00 O ATOM 292 CB TRP A 22 6.875 16.688 -2.912 1.00 1.00 C ATOM 293 CG TRP A 22 6.056 17.413 -3.952 1.00 1.00 C ATOM 294 CD1 TRP A 22 6.538 18.386 -4.758 1.00 1.00 C ATOM 295 CD2 TRP A 22 4.633 17.291 -4.298 1.00 1.00 C ATOM 296 NE1 TRP A 22 5.528 18.879 -5.557 1.00 1.00 N ATOM 297 CE2 TRP A 22 4.328 18.248 -5.312 1.00 1.00 C ATOM 298 CE3 TRP A 22 3.555 16.497 -3.846 1.00 1.00 C ATOM 299 CZ2 TRP A 22 3.034 18.413 -5.835 1.00 1.00 C ATOM 300 CZ3 TRP A 22 2.252 16.653 -4.354 1.00 1.00 C ATOM 301 CH2 TRP A 22 1.989 17.612 -5.346 1.00 1.00 C ATOM 0 H TRP A 22 6.971 18.472 -0.652 1.00 1.00 H new ATOM 0 HA TRP A 22 5.340 16.167 -1.488 1.00 1.00 H new ATOM 0 HB2 TRP A 22 7.865 17.142 -2.880 1.00 1.00 H new ATOM 0 HB3 TRP A 22 7.008 15.657 -3.240 1.00 1.00 H new ATOM 0 HD1 TRP A 22 7.563 18.727 -4.774 1.00 1.00 H new ATOM 0 HE1 TRP A 22 5.654 19.621 -6.246 1.00 1.00 H new ATOM 0 HE3 TRP A 22 3.736 15.749 -3.089 1.00 1.00 H new ATOM 0 HZ2 TRP A 22 2.845 19.147 -6.604 1.00 1.00 H new ATOM 0 HZ3 TRP A 22 1.451 16.033 -3.980 1.00 1.00 H new ATOM 0 HH2 TRP A 22 0.987 17.733 -5.731 1.00 1.00 H new ATOM 312 N GLU A 23 6.656 14.776 -0.057 1.00 1.00 N ATOM 313 CA GLU A 23 7.233 13.724 0.750 1.00 1.00 C ATOM 314 C GLU A 23 7.230 12.456 -0.131 1.00 1.00 C ATOM 315 O GLU A 23 6.192 12.137 -0.720 1.00 1.00 O ATOM 316 CB GLU A 23 6.375 13.514 2.021 1.00 1.00 C ATOM 317 CG GLU A 23 6.875 12.282 2.793 1.00 1.00 C ATOM 318 CD GLU A 23 6.151 11.907 4.093 1.00 1.00 C ATOM 319 OE1 GLU A 23 5.066 12.440 4.413 1.00 1.00 O ATOM 320 OE2 GLU A 23 6.550 10.900 4.726 1.00 1.00 O ATOM 0 H GLU A 23 5.673 14.580 -0.245 1.00 1.00 H new ATOM 0 HA GLU A 23 8.244 13.967 1.076 1.00 1.00 H new ATOM 0 HB2 GLU A 23 6.428 14.398 2.656 1.00 1.00 H new ATOM 0 HB3 GLU A 23 5.329 13.382 1.746 1.00 1.00 H new ATOM 0 HG2 GLU A 23 6.824 11.424 2.123 1.00 1.00 H new ATOM 0 HG3 GLU A 23 7.927 12.440 3.030 1.00 1.00 H new ATOM 327 N PRO A 24 8.350 11.725 -0.263 1.00 1.00 N ATOM 328 CA PRO A 24 8.375 10.448 -0.967 1.00 1.00 C ATOM 329 C PRO A 24 7.691 9.401 -0.084 1.00 1.00 C ATOM 330 O PRO A 24 8.177 9.062 0.998 1.00 1.00 O ATOM 331 CB PRO A 24 9.858 10.144 -1.201 1.00 1.00 C ATOM 332 CG PRO A 24 10.563 10.847 -0.039 1.00 1.00 C ATOM 333 CD PRO A 24 9.674 12.058 0.245 1.00 1.00 C ATOM 0 HA PRO A 24 7.845 10.455 -1.920 1.00 1.00 H new ATOM 0 HB2 PRO A 24 10.052 9.071 -1.196 1.00 1.00 H new ATOM 0 HB3 PRO A 24 10.197 10.525 -2.164 1.00 1.00 H new ATOM 0 HG2 PRO A 24 10.644 10.197 0.832 1.00 1.00 H new ATOM 0 HG3 PRO A 24 11.576 11.148 -0.308 1.00 1.00 H new ATOM 0 HD2 PRO A 24 9.638 12.271 1.313 1.00 1.00 H new ATOM 0 HD3 PRO A 24 10.065 12.950 -0.245 1.00 1.00 H new ATOM 341 N ARG A 25 6.549 8.890 -0.535 1.00 1.00 N ATOM 342 CA ARG A 25 5.843 7.791 0.115 1.00 1.00 C ATOM 343 C ARG A 25 6.014 6.556 -0.752 1.00 1.00 C ATOM 344 O ARG A 25 6.720 6.570 -1.759 1.00 1.00 O ATOM 345 CB ARG A 25 4.367 8.155 0.368 1.00 1.00 C ATOM 346 CG ARG A 25 4.176 9.129 1.535 1.00 1.00 C ATOM 347 CD ARG A 25 4.457 8.525 2.918 1.00 1.00 C ATOM 348 NE ARG A 25 4.246 9.511 3.988 1.00 1.00 N ATOM 349 CZ ARG A 25 3.140 9.808 4.679 1.00 1.00 C ATOM 350 NH1 ARG A 25 2.022 9.108 4.542 1.00 1.00 N ATOM 351 NH2 ARG A 25 3.174 10.830 5.530 1.00 1.00 N ATOM 0 H ARG A 25 6.082 9.233 -1.374 1.00 1.00 H new ATOM 0 HA ARG A 25 6.261 7.587 1.101 1.00 1.00 H new ATOM 0 HB2 ARG A 25 3.948 8.596 -0.537 1.00 1.00 H new ATOM 0 HB3 ARG A 25 3.804 7.243 0.568 1.00 1.00 H new ATOM 0 HG2 ARG A 25 4.831 9.987 1.387 1.00 1.00 H new ATOM 0 HG3 ARG A 25 3.152 9.503 1.516 1.00 1.00 H new ATOM 0 HD2 ARG A 25 3.807 7.665 3.080 1.00 1.00 H new ATOM 0 HD3 ARG A 25 5.483 8.160 2.955 1.00 1.00 H new ATOM 0 HE ARG A 25 5.072 10.053 4.243 1.00 1.00 H new ATOM 0 HH11 ARG A 25 1.990 8.319 3.896 1.00 1.00 H new ATOM 0 HH12 ARG A 25 1.194 9.358 5.083 1.00 1.00 H new ATOM 0 HH21 ARG A 25 4.032 11.369 5.645 1.00 1.00 H new ATOM 0 HH22 ARG A 25 2.342 11.074 6.067 1.00 1.00 H new ATOM 365 N TRP A 26 5.392 5.468 -0.336 1.00 1.00 N ATOM 366 CA TRP A 26 5.456 4.155 -0.930 1.00 1.00 C ATOM 367 C TRP A 26 4.029 3.650 -1.088 1.00 1.00 C ATOM 368 O TRP A 26 3.207 3.900 -0.210 1.00 1.00 O ATOM 369 CB TRP A 26 6.288 3.275 0.010 1.00 1.00 C ATOM 370 CG TRP A 26 7.765 3.436 -0.140 1.00 1.00 C ATOM 371 CD1 TRP A 26 8.587 4.333 0.452 1.00 1.00 C ATOM 372 CD2 TRP A 26 8.605 2.654 -1.014 1.00 1.00 C ATOM 373 NE1 TRP A 26 9.886 4.114 0.024 1.00 1.00 N ATOM 374 CE2 TRP A 26 9.956 3.074 -0.884 1.00 1.00 C ATOM 375 CE3 TRP A 26 8.320 1.612 -1.902 1.00 1.00 C ATOM 376 CZ2 TRP A 26 10.996 2.414 -1.566 1.00 1.00 C ATOM 377 CZ3 TRP A 26 9.327 1.042 -2.684 1.00 1.00 C ATOM 378 CH2 TRP A 26 10.667 1.361 -2.445 1.00 1.00 C ATOM 0 H TRP A 26 4.787 5.486 0.485 1.00 1.00 H new ATOM 0 HA TRP A 26 5.925 4.150 -1.914 1.00 1.00 H new ATOM 0 HB2 TRP A 26 6.013 3.503 1.040 1.00 1.00 H new ATOM 0 HB3 TRP A 26 6.029 2.231 -0.166 1.00 1.00 H new ATOM 0 HD1 TRP A 26 8.279 5.099 1.148 1.00 1.00 H new ATOM 0 HE1 TRP A 26 10.692 4.654 0.340 1.00 1.00 H new ATOM 0 HE3 TRP A 26 7.308 1.243 -1.984 1.00 1.00 H new ATOM 0 HZ2 TRP A 26 12.025 2.708 -1.419 1.00 1.00 H new ATOM 0 HZ3 TRP A 26 9.070 0.353 -3.475 1.00 1.00 H new ATOM 0 HH2 TRP A 26 11.451 0.801 -2.934 1.00 1.00 H new ATOM 389 N ALA A 27 3.719 2.979 -2.195 1.00 1.00 N ATOM 390 CA ALA A 27 2.427 2.337 -2.399 1.00 1.00 C ATOM 391 C ALA A 27 2.656 0.999 -3.078 1.00 1.00 C ATOM 392 O ALA A 27 3.619 0.829 -3.839 1.00 1.00 O ATOM 393 CB ALA A 27 1.480 3.191 -3.251 1.00 1.00 C ATOM 0 H ALA A 27 4.362 2.866 -2.979 1.00 1.00 H new ATOM 0 HA ALA A 27 1.953 2.206 -1.426 1.00 1.00 H new ATOM 0 HB1 ALA A 27 0.531 2.669 -3.374 1.00 1.00 H new ATOM 0 HB2 ALA A 27 1.307 4.147 -2.756 1.00 1.00 H new ATOM 0 HB3 ALA A 27 1.928 3.365 -4.229 1.00 1.00 H new ATOM 399 N TYR A 28 1.751 0.066 -2.810 1.00 1.00 N ATOM 400 CA TYR A 28 1.735 -1.226 -3.454 1.00 1.00 C ATOM 401 C TYR A 28 1.061 -1.106 -4.808 1.00 1.00 C ATOM 402 O TYR A 28 0.138 -0.310 -4.984 1.00 1.00 O ATOM 403 CB TYR A 28 0.962 -2.234 -2.602 1.00 1.00 C ATOM 404 CG TYR A 28 0.879 -3.589 -3.276 1.00 1.00 C ATOM 405 CD1 TYR A 28 2.039 -4.357 -3.487 1.00 1.00 C ATOM 406 CD2 TYR A 28 -0.357 -4.059 -3.750 1.00 1.00 C ATOM 407 CE1 TYR A 28 1.962 -5.566 -4.196 1.00 1.00 C ATOM 408 CE2 TYR A 28 -0.446 -5.294 -4.407 1.00 1.00 C ATOM 409 CZ TYR A 28 0.718 -6.048 -4.658 1.00 1.00 C ATOM 410 OH TYR A 28 0.662 -7.233 -5.322 1.00 1.00 O ATOM 0 H TYR A 28 1.002 0.194 -2.130 1.00 1.00 H new ATOM 0 HA TYR A 28 2.762 -1.571 -3.575 1.00 1.00 H new ATOM 0 HB2 TYR A 28 1.448 -2.339 -1.632 1.00 1.00 H new ATOM 0 HB3 TYR A 28 -0.044 -1.858 -2.416 1.00 1.00 H new ATOM 0 HD1 TYR A 28 2.989 -4.016 -3.103 1.00 1.00 H new ATOM 0 HD2 TYR A 28 -1.247 -3.464 -3.607 1.00 1.00 H new ATOM 0 HE1 TYR A 28 2.861 -6.132 -4.390 1.00 1.00 H new ATOM 0 HE2 TYR A 28 -1.409 -5.669 -4.722 1.00 1.00 H new ATOM 0 HH TYR A 28 -0.266 -7.424 -5.572 1.00 1.00 H new ATOM 420 N SER A 29 1.615 -1.757 -5.821 1.00 1.00 N ATOM 421 CA SER A 29 1.009 -1.853 -7.130 1.00 1.00 C ATOM 422 C SER A 29 0.721 -3.327 -7.398 1.00 1.00 C ATOM 423 O SER A 29 1.695 -4.064 -7.578 1.00 1.00 O ATOM 424 CB SER A 29 1.941 -1.150 -8.101 1.00 1.00 C ATOM 425 OG SER A 29 1.778 0.226 -7.804 1.00 1.00 O ATOM 0 H SER A 29 2.511 -2.238 -5.750 1.00 1.00 H new ATOM 0 HA SER A 29 0.045 -1.354 -7.233 1.00 1.00 H new ATOM 0 HB2 SER A 29 2.974 -1.468 -7.962 1.00 1.00 H new ATOM 0 HB3 SER A 29 1.677 -1.368 -9.136 1.00 1.00 H new ATOM 0 HG SER A 29 2.400 0.754 -8.347 1.00 1.00 H new ATOM 431 N PRO A 30 -0.554 -3.749 -7.491 1.00 1.00 N ATOM 432 CA PRO A 30 -0.899 -5.124 -7.836 1.00 1.00 C ATOM 433 C PRO A 30 -0.524 -5.413 -9.293 1.00 1.00 C ATOM 434 O PRO A 30 0.050 -6.456 -9.586 1.00 1.00 O ATOM 435 CB PRO A 30 -2.397 -5.247 -7.541 1.00 1.00 C ATOM 436 CG PRO A 30 -2.937 -3.833 -7.720 1.00 1.00 C ATOM 437 CD PRO A 30 -1.767 -2.965 -7.263 1.00 1.00 C ATOM 0 HA PRO A 30 -0.350 -5.868 -7.259 1.00 1.00 H new ATOM 0 HB2 PRO A 30 -2.880 -5.946 -8.224 1.00 1.00 H new ATOM 0 HB3 PRO A 30 -2.574 -5.615 -6.530 1.00 1.00 H new ATOM 0 HG2 PRO A 30 -3.209 -3.632 -8.756 1.00 1.00 H new ATOM 0 HG3 PRO A 30 -3.828 -3.661 -7.117 1.00 1.00 H new ATOM 0 HD2 PRO A 30 -1.736 -2.030 -7.823 1.00 1.00 H new ATOM 0 HD3 PRO A 30 -1.867 -2.703 -6.210 1.00 1.00 H new ATOM 445 N LEU A 31 -0.680 -4.416 -10.171 1.00 1.00 N ATOM 446 CA LEU A 31 -0.309 -4.448 -11.585 1.00 1.00 C ATOM 447 C LEU A 31 1.205 -4.544 -11.799 1.00 1.00 C ATOM 448 O LEU A 31 1.652 -4.795 -12.914 1.00 1.00 O ATOM 449 CB LEU A 31 -0.875 -3.215 -12.296 1.00 1.00 C ATOM 450 CG LEU A 31 -2.377 -3.384 -12.590 1.00 1.00 C ATOM 451 CD1 LEU A 31 -2.948 -2.020 -12.969 1.00 1.00 C ATOM 452 CD2 LEU A 31 -2.657 -4.372 -13.732 1.00 1.00 C ATOM 0 H LEU A 31 -1.089 -3.522 -9.899 1.00 1.00 H new ATOM 0 HA LEU A 31 -0.741 -5.352 -12.015 1.00 1.00 H new ATOM 0 HB2 LEU A 31 -0.720 -2.331 -11.677 1.00 1.00 H new ATOM 0 HB3 LEU A 31 -0.335 -3.050 -13.228 1.00 1.00 H new ATOM 0 HG LEU A 31 -2.846 -3.787 -11.693 1.00 1.00 H new ATOM 0 HD11 LEU A 31 -4.013 -2.118 -13.182 1.00 1.00 H new ATOM 0 HD12 LEU A 31 -2.805 -1.323 -12.143 1.00 1.00 H new ATOM 0 HD13 LEU A 31 -2.434 -1.644 -13.854 1.00 1.00 H new ATOM 0 HD21 LEU A 31 -3.733 -4.448 -13.892 1.00 1.00 H new ATOM 0 HD22 LEU A 31 -2.179 -4.018 -14.645 1.00 1.00 H new ATOM 0 HD23 LEU A 31 -2.259 -5.352 -13.471 1.00 1.00 H new ATOM 464 N LEU A 32 2.007 -4.285 -10.760 1.00 1.00 N ATOM 465 CA LEU A 32 3.459 -4.465 -10.763 1.00 1.00 C ATOM 466 C LEU A 32 3.842 -5.616 -9.827 1.00 1.00 C ATOM 467 O LEU A 32 5.020 -5.945 -9.705 1.00 1.00 O ATOM 468 CB LEU A 32 4.126 -3.167 -10.302 1.00 1.00 C ATOM 469 CG LEU A 32 4.194 -2.098 -11.408 1.00 1.00 C ATOM 470 CD1 LEU A 32 4.546 -0.733 -10.802 1.00 1.00 C ATOM 471 CD2 LEU A 32 5.240 -2.439 -12.478 1.00 1.00 C ATOM 0 H LEU A 32 1.652 -3.935 -9.870 1.00 1.00 H new ATOM 0 HA LEU A 32 3.797 -4.707 -11.771 1.00 1.00 H new ATOM 0 HB2 LEU A 32 3.577 -2.766 -9.450 1.00 1.00 H new ATOM 0 HB3 LEU A 32 5.136 -3.387 -9.955 1.00 1.00 H new ATOM 0 HG LEU A 32 3.212 -2.068 -11.879 1.00 1.00 H new ATOM 0 HD11 LEU A 32 4.591 0.015 -11.593 1.00 1.00 H new ATOM 0 HD12 LEU A 32 3.783 -0.449 -10.077 1.00 1.00 H new ATOM 0 HD13 LEU A 32 5.514 -0.794 -10.305 1.00 1.00 H new ATOM 0 HD21 LEU A 32 5.252 -1.657 -13.237 1.00 1.00 H new ATOM 0 HD22 LEU A 32 6.224 -2.511 -12.015 1.00 1.00 H new ATOM 0 HD23 LEU A 32 4.988 -3.392 -12.943 1.00 1.00 H new ATOM 483 N GLN A 33 2.847 -6.175 -9.138 1.00 1.00 N ATOM 484 CA GLN A 33 2.897 -7.188 -8.106 1.00 1.00 C ATOM 485 C GLN A 33 3.946 -6.845 -7.035 1.00 1.00 C ATOM 486 O GLN A 33 4.555 -7.744 -6.450 1.00 1.00 O ATOM 487 CB GLN A 33 3.047 -8.570 -8.775 1.00 1.00 C ATOM 488 CG GLN A 33 2.591 -9.712 -7.852 1.00 1.00 C ATOM 489 CD GLN A 33 3.653 -10.796 -7.664 1.00 1.00 C ATOM 490 OE1 GLN A 33 3.511 -11.922 -8.120 1.00 1.00 O ATOM 491 NE2 GLN A 33 4.748 -10.486 -6.990 1.00 1.00 N ATOM 0 H GLN A 33 1.884 -5.891 -9.316 1.00 1.00 H new ATOM 0 HA GLN A 33 1.965 -7.222 -7.542 1.00 1.00 H new ATOM 0 HB2 GLN A 33 2.462 -8.592 -9.695 1.00 1.00 H new ATOM 0 HB3 GLN A 33 4.089 -8.725 -9.056 1.00 1.00 H new ATOM 0 HG2 GLN A 33 2.326 -9.300 -6.878 1.00 1.00 H new ATOM 0 HG3 GLN A 33 1.688 -10.164 -8.263 1.00 1.00 H new ATOM 0 HE21 GLN A 33 4.864 -9.546 -6.611 1.00 1.00 H new ATOM 0 HE22 GLN A 33 5.476 -11.187 -6.850 1.00 1.00 H new ATOM 500 N GLN A 34 4.206 -5.555 -6.774 1.00 1.00 N ATOM 501 CA GLN A 34 5.199 -5.152 -5.779 1.00 1.00 C ATOM 502 C GLN A 34 5.026 -3.663 -5.463 1.00 1.00 C ATOM 503 O GLN A 34 4.302 -2.933 -6.148 1.00 1.00 O ATOM 504 CB GLN A 34 6.629 -5.464 -6.283 1.00 1.00 C ATOM 505 CG GLN A 34 7.657 -5.572 -5.144 1.00 1.00 C ATOM 506 CD GLN A 34 8.938 -6.278 -5.592 1.00 1.00 C ATOM 507 OE1 GLN A 34 9.887 -5.648 -6.055 1.00 1.00 O ATOM 508 NE2 GLN A 34 9.000 -7.594 -5.477 1.00 1.00 N ATOM 0 H GLN A 34 3.740 -4.777 -7.240 1.00 1.00 H new ATOM 0 HA GLN A 34 5.048 -5.720 -4.861 1.00 1.00 H new ATOM 0 HB2 GLN A 34 6.615 -6.399 -6.843 1.00 1.00 H new ATOM 0 HB3 GLN A 34 6.943 -4.683 -6.976 1.00 1.00 H new ATOM 0 HG2 GLN A 34 7.901 -4.574 -4.781 1.00 1.00 H new ATOM 0 HG3 GLN A 34 7.216 -6.116 -4.309 1.00 1.00 H new ATOM 0 HE21 GLN A 34 8.209 -8.110 -5.092 1.00 1.00 H new ATOM 0 HE22 GLN A 34 9.839 -8.093 -5.773 1.00 1.00 H new ATOM 517 N CYS A 35 5.705 -3.186 -4.419 1.00 1.00 N ATOM 518 CA CYS A 35 5.653 -1.791 -4.013 1.00 1.00 C ATOM 519 C CYS A 35 6.692 -0.941 -4.725 1.00 1.00 C ATOM 520 O CYS A 35 7.815 -1.381 -5.001 1.00 1.00 O ATOM 521 CB CYS A 35 5.869 -1.675 -2.511 1.00 1.00 C ATOM 522 SG CYS A 35 4.501 -2.339 -1.551 1.00 1.00 S ATOM 0 H CYS A 35 6.307 -3.763 -3.832 1.00 1.00 H new ATOM 0 HA CYS A 35 4.666 -1.420 -4.287 1.00 1.00 H new ATOM 0 HB2 CYS A 35 6.785 -2.200 -2.240 1.00 1.00 H new ATOM 0 HB3 CYS A 35 6.014 -0.627 -2.250 1.00 1.00 H new ATOM 527 N HIS A 36 6.347 0.333 -4.911 1.00 1.00 N ATOM 528 CA HIS A 36 7.248 1.349 -5.464 1.00 1.00 C ATOM 529 C HIS A 36 7.072 2.699 -4.747 1.00 1.00 C ATOM 530 O HIS A 36 5.992 2.946 -4.203 1.00 1.00 O ATOM 531 CB HIS A 36 7.045 1.468 -6.986 1.00 1.00 C ATOM 532 CG HIS A 36 5.704 2.018 -7.411 1.00 1.00 C ATOM 533 ND1 HIS A 36 5.347 3.358 -7.426 1.00 1.00 N ATOM 534 CD2 HIS A 36 4.627 1.289 -7.837 1.00 1.00 C ATOM 535 CE1 HIS A 36 4.072 3.441 -7.840 1.00 1.00 C ATOM 536 NE2 HIS A 36 3.625 2.199 -8.105 1.00 1.00 N ATOM 0 H HIS A 36 5.422 0.695 -4.679 1.00 1.00 H new ATOM 0 HA HIS A 36 8.278 1.036 -5.290 1.00 1.00 H new ATOM 0 HB2 HIS A 36 7.828 2.108 -7.393 1.00 1.00 H new ATOM 0 HB3 HIS A 36 7.174 0.482 -7.433 1.00 1.00 H new ATOM 0 HD1 HIS A 36 5.947 4.142 -7.168 1.00 1.00 H new ATOM 0 HD2 HIS A 36 4.572 0.216 -7.942 1.00 1.00 H new ATOM 0 HE1 HIS A 36 3.501 4.352 -7.943 1.00 1.00 H new ATOM 545 N PRO A 37 8.094 3.579 -4.744 1.00 1.00 N ATOM 546 CA PRO A 37 7.962 4.931 -4.204 1.00 1.00 C ATOM 547 C PRO A 37 6.982 5.758 -5.046 1.00 1.00 C ATOM 548 O PRO A 37 6.710 5.398 -6.198 1.00 1.00 O ATOM 549 CB PRO A 37 9.355 5.572 -4.276 1.00 1.00 C ATOM 550 CG PRO A 37 10.313 4.419 -4.558 1.00 1.00 C ATOM 551 CD PRO A 37 9.448 3.353 -5.225 1.00 1.00 C ATOM 0 HA PRO A 37 7.582 4.897 -3.183 1.00 1.00 H new ATOM 0 HB2 PRO A 37 9.402 6.324 -5.063 1.00 1.00 H new ATOM 0 HB3 PRO A 37 9.606 6.073 -3.341 1.00 1.00 H new ATOM 0 HG2 PRO A 37 11.129 4.732 -5.210 1.00 1.00 H new ATOM 0 HG3 PRO A 37 10.764 4.045 -3.639 1.00 1.00 H new ATOM 0 HD2 PRO A 37 9.495 3.435 -6.311 1.00 1.00 H new ATOM 0 HD3 PRO A 37 9.793 2.352 -4.966 1.00 1.00 H new ATOM 559 N PHE A 38 6.488 6.882 -4.527 1.00 1.00 N ATOM 560 CA PHE A 38 5.655 7.834 -5.251 1.00 1.00 C ATOM 561 C PHE A 38 5.701 9.172 -4.502 1.00 1.00 C ATOM 562 O PHE A 38 6.290 9.254 -3.422 1.00 1.00 O ATOM 563 CB PHE A 38 4.225 7.297 -5.451 1.00 1.00 C ATOM 564 CG PHE A 38 3.289 7.426 -4.266 1.00 1.00 C ATOM 565 CD1 PHE A 38 3.323 6.504 -3.203 1.00 1.00 C ATOM 566 CD2 PHE A 38 2.355 8.474 -4.248 1.00 1.00 C ATOM 567 CE1 PHE A 38 2.416 6.637 -2.135 1.00 1.00 C ATOM 568 CE2 PHE A 38 1.472 8.616 -3.170 1.00 1.00 C ATOM 569 CZ PHE A 38 1.491 7.693 -2.114 1.00 1.00 C ATOM 0 H PHE A 38 6.664 7.161 -3.562 1.00 1.00 H new ATOM 0 HA PHE A 38 6.040 7.987 -6.259 1.00 1.00 H new ATOM 0 HB2 PHE A 38 3.779 7.818 -6.298 1.00 1.00 H new ATOM 0 HB3 PHE A 38 4.290 6.244 -5.723 1.00 1.00 H new ATOM 0 HD1 PHE A 38 4.042 5.698 -3.207 1.00 1.00 H new ATOM 0 HD2 PHE A 38 2.317 9.174 -5.069 1.00 1.00 H new ATOM 0 HE1 PHE A 38 2.432 5.922 -1.326 1.00 1.00 H new ATOM 0 HE2 PHE A 38 0.774 9.440 -3.152 1.00 1.00 H new ATOM 0 HZ PHE A 38 0.799 7.794 -1.291 1.00 1.00 H new ATOM 579 N VAL A 39 5.122 10.226 -5.074 1.00 1.00 N ATOM 580 CA VAL A 39 5.158 11.566 -4.507 1.00 1.00 C ATOM 581 C VAL A 39 3.840 11.804 -3.771 1.00 1.00 C ATOM 582 O VAL A 39 2.772 11.510 -4.298 1.00 1.00 O ATOM 583 CB VAL A 39 5.414 12.574 -5.646 1.00 1.00 C ATOM 584 CG1 VAL A 39 5.247 14.014 -5.160 1.00 1.00 C ATOM 585 CG2 VAL A 39 6.835 12.407 -6.211 1.00 1.00 C ATOM 0 H VAL A 39 4.610 10.169 -5.954 1.00 1.00 H new ATOM 0 HA VAL A 39 5.964 11.691 -3.784 1.00 1.00 H new ATOM 0 HB VAL A 39 4.680 12.371 -6.426 1.00 1.00 H new ATOM 0 HG11 VAL A 39 5.434 14.701 -5.986 1.00 1.00 H new ATOM 0 HG12 VAL A 39 4.231 14.158 -4.791 1.00 1.00 H new ATOM 0 HG13 VAL A 39 5.956 14.211 -4.356 1.00 1.00 H new ATOM 0 HG21 VAL A 39 6.995 13.128 -7.013 1.00 1.00 H new ATOM 0 HG22 VAL A 39 7.564 12.578 -5.419 1.00 1.00 H new ATOM 0 HG23 VAL A 39 6.955 11.397 -6.602 1.00 1.00 H new ATOM 595 N TYR A 40 3.894 12.339 -2.557 1.00 1.00 N ATOM 596 CA TYR A 40 2.729 12.581 -1.721 1.00 1.00 C ATOM 597 C TYR A 40 2.874 13.935 -1.032 1.00 1.00 C ATOM 598 O TYR A 40 3.990 14.381 -0.784 1.00 1.00 O ATOM 599 CB TYR A 40 2.605 11.394 -0.772 1.00 1.00 C ATOM 600 CG TYR A 40 1.803 11.663 0.471 1.00 1.00 C ATOM 601 CD1 TYR A 40 0.398 11.681 0.460 1.00 1.00 C ATOM 602 CD2 TYR A 40 2.507 11.930 1.652 1.00 1.00 C ATOM 603 CE1 TYR A 40 -0.298 11.903 1.662 1.00 1.00 C ATOM 604 CE2 TYR A 40 1.820 12.099 2.851 1.00 1.00 C ATOM 605 CZ TYR A 40 0.411 12.065 2.871 1.00 1.00 C ATOM 606 OH TYR A 40 -0.250 12.210 4.046 1.00 1.00 O ATOM 0 H TYR A 40 4.770 12.622 -2.118 1.00 1.00 H new ATOM 0 HA TYR A 40 1.801 12.647 -2.289 1.00 1.00 H new ATOM 0 HB2 TYR A 40 2.148 10.563 -1.310 1.00 1.00 H new ATOM 0 HB3 TYR A 40 3.605 11.074 -0.480 1.00 1.00 H new ATOM 0 HD1 TYR A 40 -0.142 11.526 -0.462 1.00 1.00 H new ATOM 0 HD2 TYR A 40 3.584 12.005 1.632 1.00 1.00 H new ATOM 0 HE1 TYR A 40 -1.377 11.950 1.659 1.00 1.00 H new ATOM 0 HE2 TYR A 40 2.368 12.257 3.768 1.00 1.00 H new ATOM 0 HH TYR A 40 -1.009 12.817 3.921 1.00 1.00 H new ATOM 616 N GLY A 41 1.759 14.579 -0.694 1.00 1.00 N ATOM 617 CA GLY A 41 1.727 15.934 -0.164 1.00 1.00 C ATOM 618 C GLY A 41 1.588 16.147 1.338 1.00 1.00 C ATOM 619 O GLY A 41 1.391 17.291 1.742 1.00 1.00 O ATOM 0 H GLY A 41 0.833 14.161 -0.784 1.00 1.00 H new ATOM 0 HA2 GLY A 41 2.644 16.431 -0.481 1.00 1.00 H new ATOM 0 HA3 GLY A 41 0.899 16.454 -0.646 1.00 1.00 H new ATOM 623 N GLY A 42 1.659 15.113 2.176 1.00 1.00 N ATOM 624 CA GLY A 42 1.624 15.243 3.638 1.00 1.00 C ATOM 625 C GLY A 42 0.215 15.398 4.208 1.00 1.00 C ATOM 626 O GLY A 42 -0.069 14.893 5.290 1.00 1.00 O ATOM 0 H GLY A 42 1.744 14.148 1.857 1.00 1.00 H new ATOM 0 HA2 GLY A 42 2.092 14.365 4.083 1.00 1.00 H new ATOM 0 HA3 GLY A 42 2.222 16.106 3.931 1.00 1.00 H new ATOM 630 N CYS A 43 -0.647 16.100 3.484 1.00 1.00 N ATOM 631 CA CYS A 43 -2.066 16.275 3.739 1.00 1.00 C ATOM 632 C CYS A 43 -2.816 15.009 3.294 1.00 1.00 C ATOM 633 O CYS A 43 -2.198 13.968 3.047 1.00 1.00 O ATOM 634 CB CYS A 43 -2.546 17.560 3.066 1.00 1.00 C ATOM 635 SG CYS A 43 -2.214 17.697 1.300 1.00 1.00 S ATOM 0 H CYS A 43 -0.349 16.596 2.644 1.00 1.00 H new ATOM 0 HA CYS A 43 -2.272 16.396 4.803 1.00 1.00 H new ATOM 0 HB2 CYS A 43 -3.621 17.649 3.222 1.00 1.00 H new ATOM 0 HB3 CYS A 43 -2.080 18.407 3.570 1.00 1.00 H new ATOM 640 N GLU A 44 -4.145 15.071 3.328 1.00 1.00 N ATOM 641 CA GLU A 44 -5.107 14.019 3.006 1.00 1.00 C ATOM 642 C GLU A 44 -4.617 13.098 1.880 1.00 1.00 C ATOM 643 O GLU A 44 -4.181 13.547 0.819 1.00 1.00 O ATOM 644 CB GLU A 44 -6.451 14.627 2.578 1.00 1.00 C ATOM 645 CG GLU A 44 -7.065 15.574 3.616 1.00 1.00 C ATOM 646 CD GLU A 44 -6.432 16.968 3.554 1.00 1.00 C ATOM 647 OE1 GLU A 44 -6.693 17.701 2.575 1.00 1.00 O ATOM 648 OE2 GLU A 44 -5.581 17.238 4.431 1.00 1.00 O ATOM 0 H GLU A 44 -4.617 15.932 3.605 1.00 1.00 H new ATOM 0 HA GLU A 44 -5.224 13.428 3.914 1.00 1.00 H new ATOM 0 HB2 GLU A 44 -6.311 15.170 1.643 1.00 1.00 H new ATOM 0 HB3 GLU A 44 -7.155 13.820 2.376 1.00 1.00 H new ATOM 0 HG2 GLU A 44 -8.139 15.654 3.446 1.00 1.00 H new ATOM 0 HG3 GLU A 44 -6.930 15.157 4.614 1.00 1.00 H new ATOM 655 N GLY A 45 -4.760 11.793 2.089 1.00 1.00 N ATOM 656 CA GLY A 45 -4.474 10.744 1.131 1.00 1.00 C ATOM 657 C GLY A 45 -5.148 9.470 1.631 1.00 1.00 C ATOM 658 O GLY A 45 -5.658 9.441 2.754 1.00 1.00 O ATOM 0 H GLY A 45 -5.096 11.425 2.979 1.00 1.00 H new ATOM 0 HA2 GLY A 45 -4.849 11.014 0.144 1.00 1.00 H new ATOM 0 HA3 GLY A 45 -3.398 10.596 1.034 1.00 1.00 H new ATOM 662 N ASN A 46 -5.147 8.417 0.814 1.00 1.00 N ATOM 663 CA ASN A 46 -5.852 7.184 1.157 1.00 1.00 C ATOM 664 C ASN A 46 -4.880 6.216 1.840 1.00 1.00 C ATOM 665 O ASN A 46 -3.714 6.530 2.068 1.00 1.00 O ATOM 666 CB ASN A 46 -6.492 6.508 -0.067 1.00 1.00 C ATOM 667 CG ASN A 46 -7.522 7.322 -0.843 1.00 1.00 C ATOM 668 OD1 ASN A 46 -7.512 8.544 -0.851 1.00 1.00 O ATOM 669 ND2 ASN A 46 -8.429 6.654 -1.540 1.00 1.00 N ATOM 0 H ASN A 46 -4.668 8.393 -0.086 1.00 1.00 H new ATOM 0 HA ASN A 46 -6.664 7.448 1.835 1.00 1.00 H new ATOM 0 HB2 ASN A 46 -5.695 6.225 -0.754 1.00 1.00 H new ATOM 0 HB3 ASN A 46 -6.968 5.586 0.265 1.00 1.00 H new ATOM 0 HD21 ASN A 46 -9.125 7.160 -2.088 1.00 1.00 H new ATOM 0 HD22 ASN A 46 -8.431 5.634 -1.529 1.00 1.00 H new ATOM 676 N GLY A 47 -5.367 5.006 2.117 1.00 1.00 N ATOM 677 CA GLY A 47 -4.658 3.987 2.880 1.00 1.00 C ATOM 678 C GLY A 47 -3.507 3.301 2.150 1.00 1.00 C ATOM 679 O GLY A 47 -2.650 2.745 2.830 1.00 1.00 O ATOM 0 H GLY A 47 -6.290 4.703 1.807 1.00 1.00 H new ATOM 0 HA2 GLY A 47 -4.267 4.445 3.789 1.00 1.00 H new ATOM 0 HA3 GLY A 47 -5.374 3.226 3.189 1.00 1.00 H new ATOM 683 N ASN A 48 -3.453 3.312 0.809 1.00 1.00 N ATOM 684 CA ASN A 48 -2.292 2.761 0.103 1.00 1.00 C ATOM 685 C ASN A 48 -1.202 3.821 0.105 1.00 1.00 C ATOM 686 O ASN A 48 -0.968 4.514 -0.892 1.00 1.00 O ATOM 687 CB ASN A 48 -2.610 2.284 -1.318 1.00 1.00 C ATOM 688 CG ASN A 48 -1.434 1.489 -1.899 1.00 1.00 C ATOM 689 OD1 ASN A 48 -0.386 1.309 -1.283 1.00 1.00 O ATOM 690 ND2 ASN A 48 -1.569 0.980 -3.104 1.00 1.00 N ATOM 0 H ASN A 48 -4.184 3.688 0.205 1.00 1.00 H new ATOM 0 HA ASN A 48 -1.960 1.864 0.626 1.00 1.00 H new ATOM 0 HB2 ASN A 48 -3.505 1.662 -1.306 1.00 1.00 H new ATOM 0 HB3 ASN A 48 -2.826 3.142 -1.955 1.00 1.00 H new ATOM 0 HD21 ASN A 48 -0.808 0.442 -3.518 1.00 1.00 H new ATOM 0 HD22 ASN A 48 -2.435 1.123 -3.624 1.00 1.00 H new ATOM 697 N ASN A 49 -0.618 4.033 1.279 1.00 1.00 N ATOM 698 CA ASN A 49 0.346 5.078 1.518 1.00 1.00 C ATOM 699 C ASN A 49 1.203 4.623 2.696 1.00 1.00 C ATOM 700 O ASN A 49 0.736 4.549 3.832 1.00 1.00 O ATOM 701 CB ASN A 49 -0.436 6.366 1.815 1.00 1.00 C ATOM 702 CG ASN A 49 0.457 7.584 1.804 1.00 1.00 C ATOM 703 OD1 ASN A 49 1.560 7.561 2.332 1.00 1.00 O ATOM 704 ND2 ASN A 49 0.010 8.680 1.218 1.00 1.00 N ATOM 0 H ASN A 49 -0.812 3.465 2.104 1.00 1.00 H new ATOM 0 HA ASN A 49 1.001 5.274 0.669 1.00 1.00 H new ATOM 0 HB2 ASN A 49 -1.227 6.489 1.075 1.00 1.00 H new ATOM 0 HB3 ASN A 49 -0.920 6.280 2.788 1.00 1.00 H new ATOM 0 HD21 ASN A 49 0.587 9.521 1.202 1.00 1.00 H new ATOM 0 HD22 ASN A 49 -0.912 8.685 0.781 1.00 1.00 H new ATOM 711 N PHE A 50 2.474 4.363 2.425 1.00 1.00 N ATOM 712 CA PHE A 50 3.455 3.796 3.336 1.00 1.00 C ATOM 713 C PHE A 50 4.659 4.731 3.386 1.00 1.00 C ATOM 714 O PHE A 50 4.898 5.494 2.447 1.00 1.00 O ATOM 715 CB PHE A 50 3.836 2.396 2.812 1.00 1.00 C ATOM 716 CG PHE A 50 2.694 1.397 2.860 1.00 1.00 C ATOM 717 CD1 PHE A 50 2.464 0.640 4.023 1.00 1.00 C ATOM 718 CD2 PHE A 50 1.836 1.244 1.752 1.00 1.00 C ATOM 719 CE1 PHE A 50 1.381 -0.255 4.083 1.00 1.00 C ATOM 720 CE2 PHE A 50 0.751 0.353 1.814 1.00 1.00 C ATOM 721 CZ PHE A 50 0.517 -0.390 2.982 1.00 1.00 C ATOM 0 H PHE A 50 2.871 4.555 1.505 1.00 1.00 H new ATOM 0 HA PHE A 50 3.063 3.693 4.348 1.00 1.00 H new ATOM 0 HB2 PHE A 50 4.186 2.485 1.784 1.00 1.00 H new ATOM 0 HB3 PHE A 50 4.669 2.011 3.400 1.00 1.00 H new ATOM 0 HD1 PHE A 50 3.122 0.747 4.873 1.00 1.00 H new ATOM 0 HD2 PHE A 50 2.013 1.814 0.852 1.00 1.00 H new ATOM 0 HE1 PHE A 50 1.213 -0.839 4.976 1.00 1.00 H new ATOM 0 HE2 PHE A 50 0.097 0.240 0.962 1.00 1.00 H new ATOM 0 HZ PHE A 50 -0.325 -1.064 3.035 1.00 1.00 H new ATOM 731 N HIS A 51 5.465 4.663 4.450 1.00 1.00 N ATOM 732 CA HIS A 51 6.695 5.457 4.527 1.00 1.00 C ATOM 733 C HIS A 51 7.895 4.660 4.022 1.00 1.00 C ATOM 734 O HIS A 51 8.941 5.266 3.802 1.00 1.00 O ATOM 735 CB HIS A 51 6.985 5.920 5.965 1.00 1.00 C ATOM 736 CG HIS A 51 6.179 7.107 6.446 1.00 1.00 C ATOM 737 ND1 HIS A 51 6.424 8.443 6.151 1.00 1.00 N ATOM 738 CD2 HIS A 51 5.173 7.056 7.373 1.00 1.00 C ATOM 739 CE1 HIS A 51 5.591 9.180 6.908 1.00 1.00 C ATOM 740 NE2 HIS A 51 4.808 8.364 7.643 1.00 1.00 N ATOM 0 H HIS A 51 5.290 4.072 5.263 1.00 1.00 H new ATOM 0 HA HIS A 51 6.540 6.331 3.895 1.00 1.00 H new ATOM 0 HB2 HIS A 51 6.804 5.084 6.640 1.00 1.00 H new ATOM 0 HB3 HIS A 51 8.044 6.168 6.041 1.00 1.00 H new ATOM 0 HD1 HIS A 51 7.109 8.799 5.484 1.00 1.00 H new ATOM 0 HD2 HIS A 51 4.746 6.166 7.810 1.00 1.00 H new ATOM 0 HE1 HIS A 51 5.555 10.259 6.925 1.00 1.00 H new ATOM 749 N SER A 52 7.783 3.348 3.818 1.00 1.00 N ATOM 750 CA SER A 52 8.931 2.533 3.469 1.00 1.00 C ATOM 751 C SER A 52 8.541 1.406 2.526 1.00 1.00 C ATOM 752 O SER A 52 7.367 1.072 2.366 1.00 1.00 O ATOM 753 CB SER A 52 9.546 1.981 4.766 1.00 1.00 C ATOM 754 OG SER A 52 8.541 1.488 5.635 1.00 1.00 O ATOM 0 H SER A 52 6.906 2.833 3.890 1.00 1.00 H new ATOM 0 HA SER A 52 9.666 3.143 2.943 1.00 1.00 H new ATOM 0 HB2 SER A 52 10.250 1.183 4.528 1.00 1.00 H new ATOM 0 HB3 SER A 52 10.112 2.766 5.267 1.00 1.00 H new ATOM 0 HG SER A 52 8.952 1.186 6.472 1.00 1.00 H new ATOM 760 N ARG A 53 9.569 0.822 1.910 1.00 1.00 N ATOM 761 CA ARG A 53 9.442 -0.363 1.069 1.00 1.00 C ATOM 762 C ARG A 53 9.007 -1.520 1.962 1.00 1.00 C ATOM 763 O ARG A 53 8.066 -2.217 1.624 1.00 1.00 O ATOM 764 CB ARG A 53 10.781 -0.603 0.356 1.00 1.00 C ATOM 765 CG ARG A 53 10.877 -1.694 -0.725 1.00 1.00 C ATOM 766 CD ARG A 53 9.612 -1.880 -1.571 1.00 1.00 C ATOM 767 NE ARG A 53 9.822 -2.136 -3.007 1.00 1.00 N ATOM 768 CZ ARG A 53 10.412 -3.170 -3.616 1.00 1.00 C ATOM 769 NH1 ARG A 53 11.055 -4.119 -2.955 1.00 1.00 N ATOM 770 NH2 ARG A 53 10.328 -3.209 -4.940 1.00 1.00 N ATOM 0 H ARG A 53 10.526 1.166 1.984 1.00 1.00 H new ATOM 0 HA ARG A 53 8.689 -0.248 0.289 1.00 1.00 H new ATOM 0 HB2 ARG A 53 11.081 0.339 -0.103 1.00 1.00 H new ATOM 0 HB3 ARG A 53 11.522 -0.835 1.121 1.00 1.00 H new ATOM 0 HG2 ARG A 53 11.708 -1.455 -1.389 1.00 1.00 H new ATOM 0 HG3 ARG A 53 11.116 -2.642 -0.243 1.00 1.00 H new ATOM 0 HD2 ARG A 53 9.040 -2.710 -1.155 1.00 1.00 H new ATOM 0 HD3 ARG A 53 8.997 -0.986 -1.469 1.00 1.00 H new ATOM 0 HE ARG A 53 9.462 -1.414 -3.632 1.00 1.00 H new ATOM 0 HH11 ARG A 53 11.116 -4.080 -1.938 1.00 1.00 H new ATOM 0 HH12 ARG A 53 11.490 -4.889 -3.463 1.00 1.00 H new ATOM 0 HH21 ARG A 53 9.831 -2.473 -5.441 1.00 1.00 H new ATOM 0 HH22 ARG A 53 10.760 -3.975 -5.456 1.00 1.00 H new ATOM 784 N GLU A 54 9.654 -1.621 3.124 1.00 1.00 N ATOM 785 CA GLU A 54 9.403 -2.526 4.238 1.00 1.00 C ATOM 786 C GLU A 54 7.927 -2.642 4.583 1.00 1.00 C ATOM 787 O GLU A 54 7.344 -3.689 4.348 1.00 1.00 O ATOM 788 CB GLU A 54 10.258 -1.967 5.394 1.00 1.00 C ATOM 789 CG GLU A 54 9.918 -2.317 6.856 1.00 1.00 C ATOM 790 CD GLU A 54 9.137 -1.172 7.531 1.00 1.00 C ATOM 791 OE1 GLU A 54 9.565 0.000 7.386 1.00 1.00 O ATOM 792 OE2 GLU A 54 8.047 -1.428 8.072 1.00 1.00 O ATOM 0 H GLU A 54 10.445 -1.009 3.324 1.00 1.00 H new ATOM 0 HA GLU A 54 9.680 -3.553 3.998 1.00 1.00 H new ATOM 0 HB2 GLU A 54 11.286 -2.285 5.217 1.00 1.00 H new ATOM 0 HB3 GLU A 54 10.241 -0.880 5.311 1.00 1.00 H new ATOM 0 HG2 GLU A 54 9.327 -3.232 6.887 1.00 1.00 H new ATOM 0 HG3 GLU A 54 10.836 -2.512 7.410 1.00 1.00 H new ATOM 799 N SER A 55 7.321 -1.565 5.070 1.00 1.00 N ATOM 800 CA SER A 55 5.932 -1.618 5.552 1.00 1.00 C ATOM 801 C SER A 55 4.958 -2.026 4.432 1.00 1.00 C ATOM 802 O SER A 55 4.007 -2.796 4.612 1.00 1.00 O ATOM 803 CB SER A 55 5.550 -0.277 6.208 1.00 1.00 C ATOM 804 OG SER A 55 5.912 0.870 5.446 1.00 1.00 O ATOM 0 H SER A 55 7.760 -0.647 5.144 1.00 1.00 H new ATOM 0 HA SER A 55 5.855 -2.394 6.314 1.00 1.00 H new ATOM 0 HB2 SER A 55 4.473 -0.262 6.377 1.00 1.00 H new ATOM 0 HB3 SER A 55 6.027 -0.215 7.186 1.00 1.00 H new ATOM 0 HG SER A 55 6.859 1.074 5.591 1.00 1.00 H new ATOM 810 N CYS A 56 5.233 -1.516 3.238 1.00 1.00 N ATOM 811 CA CYS A 56 4.455 -1.788 2.055 1.00 1.00 C ATOM 812 C CYS A 56 4.528 -3.255 1.669 1.00 1.00 C ATOM 813 O CYS A 56 3.501 -3.858 1.384 1.00 1.00 O ATOM 814 CB CYS A 56 5.016 -0.896 0.955 1.00 1.00 C ATOM 815 SG CYS A 56 3.944 -0.719 -0.471 1.00 1.00 S ATOM 0 H CYS A 56 6.021 -0.890 3.071 1.00 1.00 H new ATOM 0 HA CYS A 56 3.400 -1.576 2.227 1.00 1.00 H new ATOM 0 HB2 CYS A 56 5.214 0.092 1.371 1.00 1.00 H new ATOM 0 HB3 CYS A 56 5.973 -1.302 0.627 1.00 1.00 H new ATOM 820 N GLU A 57 5.735 -3.813 1.661 1.00 1.00 N ATOM 821 CA GLU A 57 5.955 -5.238 1.430 1.00 1.00 C ATOM 822 C GLU A 57 5.342 -6.075 2.557 1.00 1.00 C ATOM 823 O GLU A 57 4.882 -7.197 2.327 1.00 1.00 O ATOM 824 CB GLU A 57 7.401 -5.548 1.014 1.00 1.00 C ATOM 825 CG GLU A 57 7.537 -5.069 -0.446 1.00 1.00 C ATOM 826 CD GLU A 57 8.886 -5.337 -1.108 1.00 1.00 C ATOM 827 OE1 GLU A 57 9.930 -4.883 -0.584 1.00 1.00 O ATOM 828 OE2 GLU A 57 8.881 -5.809 -2.267 1.00 1.00 O ATOM 0 H GLU A 57 6.594 -3.286 1.816 1.00 1.00 H new ATOM 0 HA GLU A 57 5.402 -5.560 0.548 1.00 1.00 H new ATOM 0 HB2 GLU A 57 8.112 -5.034 1.661 1.00 1.00 H new ATOM 0 HB3 GLU A 57 7.610 -6.615 1.095 1.00 1.00 H new ATOM 0 HG2 GLU A 57 6.760 -5.549 -1.040 1.00 1.00 H new ATOM 0 HG3 GLU A 57 7.345 -3.997 -0.476 1.00 1.00 H new ATOM 835 N ASP A 58 5.346 -5.551 3.787 1.00 1.00 N ATOM 836 CA ASP A 58 4.666 -6.184 4.909 1.00 1.00 C ATOM 837 C ASP A 58 3.148 -6.169 4.636 1.00 1.00 C ATOM 838 O ASP A 58 2.425 -6.984 5.211 1.00 1.00 O ATOM 839 CB ASP A 58 5.053 -5.561 6.257 1.00 1.00 C ATOM 840 CG ASP A 58 4.486 -6.366 7.429 1.00 1.00 C ATOM 841 OD1 ASP A 58 4.599 -7.613 7.418 1.00 1.00 O ATOM 842 OD2 ASP A 58 3.892 -5.745 8.339 1.00 1.00 O ATOM 0 H ASP A 58 5.820 -4.680 4.027 1.00 1.00 H new ATOM 0 HA ASP A 58 4.990 -7.221 4.993 1.00 1.00 H new ATOM 0 HB2 ASP A 58 6.139 -5.513 6.339 1.00 1.00 H new ATOM 0 HB3 ASP A 58 4.684 -4.537 6.305 1.00 1.00 H new ATOM 847 N ALA A 59 2.626 -5.241 3.811 1.00 1.00 N ATOM 848 CA ALA A 59 1.216 -5.311 3.420 1.00 1.00 C ATOM 849 C ALA A 59 1.044 -6.323 2.260 1.00 1.00 C ATOM 850 O ALA A 59 0.482 -7.390 2.486 1.00 1.00 O ATOM 851 CB ALA A 59 0.665 -3.923 3.070 1.00 1.00 C ATOM 0 H ALA A 59 3.146 -4.458 3.415 1.00 1.00 H new ATOM 0 HA ALA A 59 0.629 -5.668 4.266 1.00 1.00 H new ATOM 0 HB1 ALA A 59 -0.383 -4.009 2.784 1.00 1.00 H new ATOM 0 HB2 ALA A 59 0.752 -3.268 3.937 1.00 1.00 H new ATOM 0 HB3 ALA A 59 1.234 -3.504 2.240 1.00 1.00 H new ATOM 857 N CYS A 60 1.580 -6.059 1.061 1.00 1.00 N ATOM 858 CA CYS A 60 1.417 -6.845 -0.180 1.00 1.00 C ATOM 859 C CYS A 60 2.769 -6.904 -0.900 1.00 1.00 C ATOM 860 O CYS A 60 3.580 -6.015 -0.661 1.00 1.00 O ATOM 861 CB CYS A 60 0.303 -6.224 -1.023 1.00 1.00 C ATOM 862 SG CYS A 60 -1.355 -6.412 -0.316 1.00 1.00 S ATOM 0 H CYS A 60 2.175 -5.243 0.918 1.00 1.00 H new ATOM 0 HA CYS A 60 1.116 -7.872 0.027 1.00 1.00 H new ATOM 0 HB2 CYS A 60 0.511 -5.162 -1.155 1.00 1.00 H new ATOM 0 HB3 CYS A 60 0.317 -6.677 -2.014 1.00 1.00 H new ATOM 867 N PRO A 61 3.048 -7.771 -1.897 1.00 1.00 N ATOM 868 CA PRO A 61 2.214 -8.727 -2.632 1.00 1.00 C ATOM 869 C PRO A 61 1.642 -9.985 -1.989 1.00 1.00 C ATOM 870 O PRO A 61 1.077 -10.814 -2.700 1.00 1.00 O ATOM 871 CB PRO A 61 3.028 -9.091 -3.884 1.00 1.00 C ATOM 872 CG PRO A 61 4.459 -9.037 -3.367 1.00 1.00 C ATOM 873 CD PRO A 61 4.406 -7.831 -2.436 1.00 1.00 C ATOM 0 HA PRO A 61 1.274 -8.194 -2.773 1.00 1.00 H new ATOM 0 HB2 PRO A 61 2.770 -10.080 -4.264 1.00 1.00 H new ATOM 0 HB3 PRO A 61 2.862 -8.384 -4.697 1.00 1.00 H new ATOM 0 HG2 PRO A 61 4.738 -9.949 -2.840 1.00 1.00 H new ATOM 0 HG3 PRO A 61 5.180 -8.901 -4.173 1.00 1.00 H new ATOM 0 HD2 PRO A 61 5.136 -7.930 -1.633 1.00 1.00 H new ATOM 0 HD3 PRO A 61 4.648 -6.915 -2.976 1.00 1.00 H new