USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 253 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 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 19 MET CE :methyl -169:sc= -0.289 (180deg=-0.484) USER MOD Single : A 20 SER OG : rot 81:sc= -1.11 USER MOD Single : A 22 SER OG : rot 130:sc= 0.197 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 15:sc= -3.16! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0102 K(o=-0.01,f=-5.4!) USER MOD Single : A 31 HIS : no HD1:sc= -0.5 K(o=-0.5,f=-1.2) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0.067) USER MOD Single : A 36 SER OG : rot 43:sc= 0.0245 USER MOD Single : A 37 GLN :FLIP amide:sc= -7.08! C(o=-7.7!,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 14 -10.973 -1.449 -0.537 1.00 15.00 N ATOM 73 CA GLY A 14 -10.552 -0.450 0.423 1.00 15.00 C ATOM 74 C GLY A 14 -9.115 -0.024 0.203 1.00 15.00 C ATOM 75 O GLY A 14 -8.516 0.625 1.054 1.00 15.00 O ATOM 0 HA2 GLY A 14 -11.204 0.421 0.350 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.662 -0.847 1.432 1.00 15.00 H new ATOM 79 N TRP A 15 -8.596 -0.348 -0.966 1.00 15.00 N ATOM 80 CA TRP A 15 -7.201 -0.111 -1.306 1.00 15.00 C ATOM 81 C TRP A 15 -6.921 1.261 -1.949 1.00 15.00 C ATOM 82 O TRP A 15 -7.659 1.732 -2.815 1.00 15.00 O ATOM 83 CB TRP A 15 -6.725 -1.203 -2.263 1.00 15.00 C ATOM 84 CG TRP A 15 -6.101 -2.441 -1.655 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.978 -3.659 -2.258 1.00 15.00 C ATOM 86 CD2 TRP A 15 -5.432 -2.561 -0.387 1.00 15.00 C ATOM 87 NE1 TRP A 15 -5.211 -4.502 -1.488 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.876 -3.861 -0.327 1.00 15.00 C ATOM 89 CE3 TRP A 15 -5.234 -1.701 0.692 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -4.118 -4.300 0.764 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.509 -2.150 1.773 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.951 -3.428 1.796 1.00 15.00 C ATOM 0 H TRP A 15 -9.133 -0.787 -1.714 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.658 -0.126 -0.361 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.577 -1.517 -2.866 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -5.999 -0.760 -2.944 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -6.421 -3.924 -3.207 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -4.937 -5.451 -1.742 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.642 -0.701 0.680 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.684 -5.289 0.786 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.369 -1.498 2.622 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -3.372 -3.734 2.655 1.00 15.00 H new ATOM 103 N GLU A 16 -5.816 1.870 -1.502 1.00 15.00 N ATOM 104 CA GLU A 16 -5.222 3.063 -2.119 1.00 15.00 C ATOM 105 C GLU A 16 -3.838 2.673 -2.662 1.00 15.00 C ATOM 106 O GLU A 16 -2.940 2.320 -1.893 1.00 15.00 O ATOM 107 CB GLU A 16 -5.138 4.204 -1.077 1.00 15.00 C ATOM 108 CG GLU A 16 -4.309 5.416 -1.472 1.00 15.00 C ATOM 109 CD GLU A 16 -4.706 5.969 -2.823 1.00 15.00 C ATOM 110 OE1 GLU A 16 -5.734 6.676 -2.897 1.00 15.00 O ATOM 111 OE2 GLU A 16 -4.001 5.697 -3.812 1.00 15.00 O1- ATOM 0 H GLU A 16 -5.300 1.541 -0.686 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.835 3.429 -2.943 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -6.151 4.540 -0.855 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.728 3.795 -0.154 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.423 6.193 -0.716 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -3.254 5.141 -1.490 1.00 15.00 H new ATOM 118 N LYS A 17 -3.686 2.722 -3.985 1.00 15.00 N ATOM 119 CA LYS A 17 -2.581 2.045 -4.677 1.00 15.00 C ATOM 120 C LYS A 17 -1.454 2.992 -5.091 1.00 15.00 C ATOM 121 O LYS A 17 -1.625 3.784 -6.022 1.00 15.00 O ATOM 122 CB LYS A 17 -3.129 1.360 -5.938 1.00 15.00 C ATOM 123 CG LYS A 17 -2.085 0.641 -6.778 1.00 15.00 C ATOM 124 CD LYS A 17 -1.448 -0.517 -6.033 1.00 15.00 C ATOM 125 CE LYS A 17 -0.629 -1.378 -6.975 1.00 15.00 C ATOM 126 NZ LYS A 17 0.010 -2.521 -6.279 1.00 15.00 N1+ ATOM 0 H LYS A 17 -4.318 3.227 -4.606 1.00 15.00 H new ATOM 0 HA LYS A 17 -2.160 1.327 -3.974 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -3.894 0.642 -5.641 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -3.620 2.110 -6.558 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -2.549 0.271 -7.692 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -1.311 1.348 -7.076 1.00 15.00 H new ATOM 0 HD2 LYS A 17 -0.811 -0.136 -5.235 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -2.222 -1.122 -5.561 1.00 15.00 H new ATOM 0 HE2 LYS A 17 -1.271 -1.753 -7.772 1.00 15.00 H new ATOM 0 HE3 LYS A 17 0.140 -0.767 -7.447 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 0.559 -3.081 -6.962 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 0.644 -2.164 -5.535 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 -0.724 -3.121 -5.850 1.00 15.00 H new ATOM 140 N ARG A 18 -0.323 2.954 -4.383 1.00 15.00 N ATOM 141 CA ARG A 18 0.901 3.579 -4.896 1.00 15.00 C ATOM 142 C ARG A 18 2.117 2.815 -4.341 1.00 15.00 C ATOM 143 O ARG A 18 2.059 2.241 -3.248 1.00 15.00 O ATOM 144 CB ARG A 18 0.848 5.093 -4.581 1.00 15.00 C ATOM 145 CG ARG A 18 2.075 5.972 -4.859 1.00 15.00 C ATOM 146 CD ARG A 18 2.788 5.661 -6.165 1.00 15.00 C ATOM 147 NE ARG A 18 3.844 6.641 -6.435 1.00 15.00 N ATOM 148 CZ ARG A 18 4.713 6.557 -7.442 1.00 15.00 C ATOM 149 NH1 ARG A 18 4.660 5.544 -8.295 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 5.640 7.496 -7.607 1.00 15.00 N ATOM 0 H ARG A 18 -0.227 2.507 -3.471 1.00 15.00 H new ATOM 0 HA ARG A 18 0.994 3.512 -5.980 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.013 5.513 -5.142 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.606 5.197 -3.523 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.764 7.017 -4.869 1.00 15.00 H new ATOM 0 HG3 ARG A 18 2.782 5.858 -4.037 1.00 15.00 H new ATOM 0 HD2 ARG A 18 3.219 4.661 -6.119 1.00 15.00 H new ATOM 0 HD3 ARG A 18 2.069 5.661 -6.984 1.00 15.00 H new ATOM 0 HE ARG A 18 3.919 7.443 -5.809 1.00 15.00 H new ATOM 0 HH11 ARG A 18 3.950 4.820 -8.184 1.00 15.00 H new ATOM 0 HH12 ARG A 18 5.329 5.488 -9.063 1.00 15.00 H new ATOM 0 HH21 ARG A 18 5.688 8.284 -6.962 1.00 15.00 H new ATOM 0 HH22 ARG A 18 6.303 7.428 -8.379 1.00 15.00 H new ATOM 164 N MET A 19 3.210 2.782 -5.086 1.00 15.00 N ATOM 165 CA MET A 19 4.358 1.968 -4.702 1.00 15.00 C ATOM 166 C MET A 19 5.310 2.754 -3.820 1.00 15.00 C ATOM 167 O MET A 19 5.470 3.961 -3.989 1.00 15.00 O ATOM 168 CB MET A 19 5.125 1.489 -5.941 1.00 15.00 C ATOM 169 CG MET A 19 4.513 0.292 -6.654 1.00 15.00 C ATOM 170 SD MET A 19 2.914 0.646 -7.401 1.00 15.00 S ATOM 171 CE MET A 19 2.672 -0.836 -8.377 1.00 15.00 C ATOM 0 H MET A 19 3.329 3.304 -5.954 1.00 15.00 H new ATOM 0 HA MET A 19 3.975 1.109 -4.151 1.00 15.00 H new ATOM 0 HB2 MET A 19 5.197 2.316 -6.648 1.00 15.00 H new ATOM 0 HB3 MET A 19 6.142 1.235 -5.644 1.00 15.00 H new ATOM 0 HG2 MET A 19 5.200 -0.050 -7.428 1.00 15.00 H new ATOM 0 HG3 MET A 19 4.400 -0.527 -5.943 1.00 15.00 H new ATOM 0 HE1 MET A 19 1.827 -0.694 -9.050 1.00 15.00 H new ATOM 0 HE2 MET A 19 3.570 -1.038 -8.960 1.00 15.00 H new ATOM 0 HE3 MET A 19 2.471 -1.679 -7.715 1.00 15.00 H new ATOM 181 N SER A 20 5.956 2.053 -2.898 1.00 15.00 N ATOM 182 CA SER A 20 6.976 2.655 -2.066 1.00 15.00 C ATOM 183 C SER A 20 8.317 2.505 -2.759 1.00 15.00 C ATOM 184 O SER A 20 8.878 1.403 -2.833 1.00 15.00 O ATOM 185 CB SER A 20 7.013 1.991 -0.693 1.00 15.00 C ATOM 186 OG SER A 20 5.706 1.855 -0.169 1.00 15.00 O ATOM 0 H SER A 20 5.787 1.065 -2.711 1.00 15.00 H new ATOM 0 HA SER A 20 6.750 3.711 -1.920 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.483 1.011 -0.770 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.623 2.585 -0.012 1.00 15.00 H new ATOM 0 HG SER A 20 5.275 1.069 -0.565 1.00 15.00 H new ATOM 192 N ARG A 21 8.798 3.619 -3.287 1.00 15.00 N ATOM 193 CA ARG A 21 9.985 3.648 -4.129 1.00 15.00 C ATOM 194 C ARG A 21 11.243 3.445 -3.296 1.00 15.00 C ATOM 195 O ARG A 21 12.340 3.283 -3.827 1.00 15.00 O ATOM 196 CB ARG A 21 10.061 4.996 -4.839 1.00 15.00 C ATOM 197 CG ARG A 21 8.740 5.455 -5.442 1.00 15.00 C ATOM 198 CD ARG A 21 8.766 6.951 -5.699 1.00 15.00 C ATOM 199 NE ARG A 21 9.040 7.683 -4.465 1.00 15.00 N ATOM 200 CZ ARG A 21 9.681 8.847 -4.401 1.00 15.00 C ATOM 201 NH1 ARG A 21 10.096 9.452 -5.508 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 9.923 9.393 -3.219 1.00 15.00 N ATOM 0 H ARG A 21 8.373 4.535 -3.143 1.00 15.00 H new ATOM 0 HA ARG A 21 9.918 2.841 -4.859 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.406 5.749 -4.131 1.00 15.00 H new ATOM 0 HB3 ARG A 21 10.808 4.936 -5.630 1.00 15.00 H new ATOM 0 HG2 ARG A 21 8.555 4.923 -6.375 1.00 15.00 H new ATOM 0 HG3 ARG A 21 7.920 5.210 -4.767 1.00 15.00 H new ATOM 0 HD2 ARG A 21 9.528 7.184 -6.443 1.00 15.00 H new ATOM 0 HD3 ARG A 21 7.809 7.271 -6.112 1.00 15.00 H new ATOM 0 HE ARG A 21 8.717 7.272 -3.589 1.00 15.00 H new ATOM 0 HH11 ARG A 21 9.924 9.024 -6.418 1.00 15.00 H new ATOM 0 HH12 ARG A 21 10.587 10.344 -5.448 1.00 15.00 H new ATOM 0 HH21 ARG A 21 9.619 8.921 -2.367 1.00 15.00 H new ATOM 0 HH22 ARG A 21 10.414 10.285 -3.160 1.00 15.00 H new ATOM 216 N SER A 22 11.069 3.486 -1.988 1.00 15.00 N ATOM 217 CA SER A 22 12.166 3.340 -1.055 1.00 15.00 C ATOM 218 C SER A 22 12.672 1.896 -0.985 1.00 15.00 C ATOM 219 O SER A 22 13.540 1.488 -1.757 1.00 15.00 O ATOM 220 CB SER A 22 11.701 3.815 0.317 1.00 15.00 C ATOM 221 OG SER A 22 10.380 3.356 0.579 1.00 15.00 O ATOM 0 H SER A 22 10.161 3.622 -1.544 1.00 15.00 H new ATOM 0 HA SER A 22 13.004 3.946 -1.399 1.00 15.00 H new ATOM 0 HB2 SER A 22 12.380 3.447 1.086 1.00 15.00 H new ATOM 0 HB3 SER A 22 11.730 4.904 0.361 1.00 15.00 H new ATOM 0 HG SER A 22 10.351 2.929 1.461 1.00 15.00 H new ATOM 227 N SER A 23 12.090 1.115 -0.089 1.00 15.00 N ATOM 228 CA SER A 23 12.582 -0.224 0.199 1.00 15.00 C ATOM 229 C SER A 23 12.010 -1.273 -0.759 1.00 15.00 C ATOM 230 O SER A 23 12.444 -2.423 -0.751 1.00 15.00 O ATOM 231 CB SER A 23 12.241 -0.595 1.642 1.00 15.00 C ATOM 232 OG SER A 23 12.646 0.428 2.538 1.00 15.00 O ATOM 0 H SER A 23 11.271 1.387 0.455 1.00 15.00 H new ATOM 0 HA SER A 23 13.663 -0.215 0.059 1.00 15.00 H new ATOM 0 HB2 SER A 23 11.168 -0.761 1.735 1.00 15.00 H new ATOM 0 HB3 SER A 23 12.733 -1.531 1.907 1.00 15.00 H new ATOM 0 HG SER A 23 12.416 0.170 3.455 1.00 15.00 H new ATOM 238 N GLY A 24 11.027 -0.889 -1.564 1.00 15.00 N ATOM 239 CA GLY A 24 10.365 -1.854 -2.427 1.00 15.00 C ATOM 240 C GLY A 24 9.199 -2.504 -1.717 1.00 15.00 C ATOM 241 O GLY A 24 9.235 -3.685 -1.384 1.00 15.00 O ATOM 0 H GLY A 24 10.677 0.066 -1.636 1.00 15.00 H new ATOM 0 HA2 GLY A 24 10.014 -1.358 -3.332 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.078 -2.618 -2.739 1.00 15.00 H new ATOM 245 N ARG A 25 8.175 -1.707 -1.470 1.00 15.00 N ATOM 246 CA ARG A 25 7.027 -2.110 -0.655 1.00 15.00 C ATOM 247 C ARG A 25 5.758 -1.622 -1.334 1.00 15.00 C ATOM 248 O ARG A 25 5.818 -0.601 -2.027 1.00 15.00 O ATOM 249 CB ARG A 25 7.068 -1.447 0.720 1.00 15.00 C ATOM 250 CG ARG A 25 8.434 -1.308 1.392 1.00 15.00 C ATOM 251 CD ARG A 25 9.115 -2.620 1.620 1.00 15.00 C ATOM 252 NE ARG A 25 8.187 -3.636 2.115 1.00 15.00 N ATOM 253 CZ ARG A 25 8.465 -4.935 2.182 1.00 15.00 C ATOM 254 NH1 ARG A 25 9.614 -5.395 1.707 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 7.580 -5.777 2.703 1.00 15.00 N ATOM 0 H ARG A 25 8.110 -0.754 -1.828 1.00 15.00 H new ATOM 0 HA ARG A 25 7.053 -3.194 -0.547 1.00 15.00 H new ATOM 0 HB2 ARG A 25 6.635 -0.451 0.627 1.00 15.00 H new ATOM 0 HB3 ARG A 25 6.420 -2.015 1.388 1.00 15.00 H new ATOM 0 HG2 ARG A 25 9.073 -0.677 0.774 1.00 15.00 H new ATOM 0 HG3 ARG A 25 8.311 -0.799 2.348 1.00 15.00 H new ATOM 0 HD2 ARG A 25 9.565 -2.962 0.688 1.00 15.00 H new ATOM 0 HD3 ARG A 25 9.926 -2.489 2.336 1.00 15.00 H new ATOM 0 HE ARG A 25 7.267 -3.329 2.429 1.00 15.00 H new ATOM 0 HH11 ARG A 25 10.287 -4.752 1.289 1.00 15.00 H new ATOM 0 HH12 ARG A 25 9.825 -6.392 1.759 1.00 15.00 H new ATOM 0 HH21 ARG A 25 6.687 -5.427 3.052 1.00 15.00 H new ATOM 0 HH22 ARG A 25 7.793 -6.773 2.755 1.00 15.00 H new ATOM 269 N VAL A 26 4.601 -2.282 -1.187 1.00 15.00 N ATOM 270 CA VAL A 26 3.438 -1.642 -1.695 1.00 15.00 C ATOM 271 C VAL A 26 2.824 -0.904 -0.535 1.00 15.00 C ATOM 272 O VAL A 26 2.453 -1.514 0.480 1.00 15.00 O ATOM 273 CB VAL A 26 2.434 -2.624 -2.329 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.249 -1.869 -2.911 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.117 -3.459 -3.403 1.00 15.00 C ATOM 0 H VAL A 26 4.472 -3.194 -0.749 1.00 15.00 H new ATOM 0 HA VAL A 26 3.711 -0.966 -2.505 1.00 15.00 H new ATOM 0 HB VAL A 26 2.066 -3.295 -1.553 1.00 15.00 H new ATOM 0 HG11 VAL A 26 0.549 -2.577 -3.355 1.00 15.00 H new ATOM 0 HG12 VAL A 26 0.748 -1.312 -2.119 1.00 15.00 H new ATOM 0 HG13 VAL A 26 1.599 -1.176 -3.676 1.00 15.00 H new ATOM 0 HG21 VAL A 26 2.395 -4.148 -3.842 1.00 15.00 H new ATOM 0 HG22 VAL A 26 3.510 -2.802 -4.179 1.00 15.00 H new ATOM 0 HG23 VAL A 26 3.935 -4.025 -2.958 1.00 15.00 H new ATOM 285 N TYR A 27 2.764 0.407 -0.616 1.00 15.00 N ATOM 286 CA TYR A 27 2.081 1.086 0.426 1.00 15.00 C ATOM 287 C TYR A 27 0.668 1.121 -0.103 1.00 15.00 C ATOM 288 O TYR A 27 0.360 1.700 -1.175 1.00 15.00 O ATOM 289 CB TYR A 27 2.655 2.482 0.773 1.00 15.00 C ATOM 290 CG TYR A 27 2.032 3.599 0.003 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.741 4.021 0.309 1.00 15.00 C ATOM 292 CD2 TYR A 27 2.683 4.176 -1.063 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.120 4.985 -0.431 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.063 5.130 -1.814 1.00 15.00 C ATOM 295 CZ TYR A 27 0.779 5.532 -1.495 1.00 15.00 C ATOM 296 OH TYR A 27 0.146 6.467 -2.270 1.00 15.00 O ATOM 0 H TYR A 27 3.161 0.986 -1.356 1.00 15.00 H new ATOM 0 HA TYR A 27 2.175 0.586 1.390 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.517 2.667 1.838 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.729 2.479 0.586 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.222 3.578 1.146 1.00 15.00 H new ATOM 0 HD2 TYR A 27 3.690 3.872 -1.306 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.878 5.311 -0.179 1.00 15.00 H new ATOM 0 HE2 TYR A 27 2.574 5.571 -2.657 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.647 6.799 -1.800 1.00 15.00 H new ATOM 306 N TYR A 28 -0.160 0.366 0.543 1.00 15.00 N ATOM 307 CA TYR A 28 -1.435 0.102 -0.012 1.00 15.00 C ATOM 308 C TYR A 28 -2.399 0.434 1.114 1.00 15.00 C ATOM 309 O TYR A 28 -2.480 -0.260 2.116 1.00 15.00 O ATOM 310 CB TYR A 28 -1.436 -1.367 -0.456 1.00 15.00 C ATOM 311 CG TYR A 28 -2.288 -1.669 -1.664 1.00 15.00 C ATOM 312 CD1 TYR A 28 -3.126 -0.716 -2.212 1.00 15.00 C ATOM 313 CD2 TYR A 28 -2.169 -2.892 -2.318 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.840 -0.975 -3.361 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.870 -3.154 -3.476 1.00 15.00 C ATOM 316 CZ TYR A 28 -3.708 -2.194 -3.992 1.00 15.00 C ATOM 317 OH TYR A 28 -4.406 -2.450 -5.150 1.00 15.00 O ATOM 0 H TYR A 28 0.026 -0.072 1.445 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.713 0.679 -0.894 1.00 15.00 H new ATOM 0 HB2 TYR A 28 -0.410 -1.667 -0.670 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.781 -1.982 0.376 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -3.222 0.247 -1.732 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -1.516 -3.650 -1.911 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -4.502 -0.225 -3.767 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -2.762 -4.106 -3.974 1.00 15.00 H new ATOM 0 HH TYR A 28 -4.198 -3.355 -5.464 1.00 15.00 H new ATOM 327 N PHE A 29 -3.004 1.585 1.000 1.00 15.00 N ATOM 328 CA PHE A 29 -3.610 2.252 2.139 1.00 15.00 C ATOM 329 C PHE A 29 -5.109 2.013 2.191 1.00 15.00 C ATOM 330 O PHE A 29 -5.833 2.331 1.253 1.00 15.00 O ATOM 331 CB PHE A 29 -3.218 3.729 2.023 1.00 15.00 C ATOM 332 CG PHE A 29 -4.061 4.758 2.719 1.00 15.00 C ATOM 333 CD1 PHE A 29 -5.129 5.305 2.054 1.00 15.00 C ATOM 334 CD2 PHE A 29 -3.727 5.261 3.964 1.00 15.00 C ATOM 335 CE1 PHE A 29 -5.868 6.321 2.595 1.00 15.00 C ATOM 336 CE2 PHE A 29 -4.455 6.300 4.515 1.00 15.00 C ATOM 337 CZ PHE A 29 -5.528 6.828 3.821 1.00 15.00 C ATOM 0 H PHE A 29 -3.095 2.093 0.120 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.249 1.853 3.087 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.199 3.830 2.396 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -3.196 3.982 0.963 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -5.393 4.924 1.079 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -2.894 4.840 4.508 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -6.715 6.721 2.058 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -4.187 6.697 5.483 1.00 15.00 H new ATOM 0 HZ PHE A 29 -6.098 7.641 4.246 1.00 15.00 H new ATOM 347 N ASN A 30 -5.576 1.449 3.296 1.00 15.00 N ATOM 348 CA ASN A 30 -6.978 1.102 3.413 1.00 15.00 C ATOM 349 C ASN A 30 -7.754 2.271 3.990 1.00 15.00 C ATOM 350 O ASN A 30 -7.709 2.554 5.183 1.00 15.00 O ATOM 351 CB ASN A 30 -7.204 -0.187 4.234 1.00 15.00 C ATOM 352 CG ASN A 30 -6.702 -0.122 5.670 1.00 15.00 C ATOM 353 OD1 ASN A 30 -5.728 0.559 5.981 1.00 15.00 O ATOM 354 ND2 ASN A 30 -7.366 -0.848 6.557 1.00 15.00 N ATOM 0 H ASN A 30 -5.009 1.225 4.114 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.351 0.890 2.411 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -8.271 -0.412 4.246 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -6.709 -1.016 3.728 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -7.073 -0.853 7.534 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -8.171 -1.402 6.263 1.00 15.00 H new ATOM 361 N HIS A 31 -8.452 2.964 3.102 1.00 15.00 N ATOM 362 CA HIS A 31 -9.154 4.201 3.441 1.00 15.00 C ATOM 363 C HIS A 31 -10.431 3.947 4.245 1.00 15.00 C ATOM 364 O HIS A 31 -11.271 4.831 4.371 1.00 15.00 O ATOM 365 CB HIS A 31 -9.468 4.997 2.166 1.00 15.00 C ATOM 366 CG HIS A 31 -10.044 4.183 1.042 1.00 15.00 C ATOM 367 ND1 HIS A 31 -9.461 4.119 -0.203 1.00 15.00 N ATOM 368 CD2 HIS A 31 -11.154 3.411 0.973 1.00 15.00 C ATOM 369 CE1 HIS A 31 -10.183 3.345 -0.988 1.00 15.00 C ATOM 370 NE2 HIS A 31 -11.220 2.900 -0.302 1.00 15.00 N ATOM 0 H HIS A 31 -8.550 2.688 2.125 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.491 4.787 4.078 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.169 5.794 2.415 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -8.552 5.475 1.818 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -11.858 3.230 1.772 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -9.963 3.113 -2.020 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -11.948 2.281 -0.658 1.00 15.00 H new ATOM 379 N ILE A 32 -10.565 2.750 4.802 1.00 15.00 N ATOM 380 CA ILE A 32 -11.672 2.457 5.701 1.00 15.00 C ATOM 381 C ILE A 32 -11.362 3.040 7.075 1.00 15.00 C ATOM 382 O ILE A 32 -12.039 3.952 7.548 1.00 15.00 O ATOM 383 CB ILE A 32 -11.935 0.937 5.845 1.00 15.00 C ATOM 384 CG1 ILE A 32 -12.117 0.270 4.477 1.00 15.00 C ATOM 385 CG2 ILE A 32 -13.160 0.687 6.714 1.00 15.00 C ATOM 386 CD1 ILE A 32 -10.818 -0.133 3.812 1.00 15.00 C ATOM 0 H ILE A 32 -9.925 1.971 4.648 1.00 15.00 H new ATOM 0 HA ILE A 32 -12.569 2.906 5.275 1.00 15.00 H new ATOM 0 HB ILE A 32 -11.062 0.495 6.325 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -12.742 -0.615 4.596 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -12.653 0.954 3.819 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -13.329 -0.386 6.804 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -12.997 1.113 7.704 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -14.032 1.155 6.257 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -11.031 -0.598 2.849 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -10.198 0.750 3.659 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -10.288 -0.842 4.448 1.00 15.00 H new ATOM 398 N THR A 33 -10.323 2.504 7.703 1.00 15.00 N ATOM 399 CA THR A 33 -9.818 3.041 8.957 1.00 15.00 C ATOM 400 C THR A 33 -8.751 4.098 8.668 1.00 15.00 C ATOM 401 O THR A 33 -8.373 4.880 9.540 1.00 15.00 O ATOM 402 CB THR A 33 -9.211 1.919 9.820 1.00 15.00 C ATOM 403 OG1 THR A 33 -9.991 0.723 9.669 1.00 15.00 O ATOM 404 CG2 THR A 33 -9.170 2.318 11.288 1.00 15.00 C ATOM 0 H THR A 33 -9.811 1.691 7.360 1.00 15.00 H new ATOM 0 HA THR A 33 -10.646 3.493 9.503 1.00 15.00 H new ATOM 0 HB THR A 33 -8.189 1.742 9.484 1.00 15.00 H new ATOM 0 HG1 THR A 33 -9.604 0.009 10.217 1.00 15.00 H new ATOM 0 HG21 THR A 33 -8.737 1.507 11.874 1.00 15.00 H new ATOM 0 HG22 THR A 33 -8.562 3.215 11.404 1.00 15.00 H new ATOM 0 HG23 THR A 33 -10.182 2.518 11.639 1.00 15.00 H new ATOM 412 N ASN A 34 -8.298 4.100 7.414 1.00 15.00 N ATOM 413 CA ASN A 34 -7.274 5.019 6.915 1.00 15.00 C ATOM 414 C ASN A 34 -5.906 4.712 7.513 1.00 15.00 C ATOM 415 O ASN A 34 -5.499 5.295 8.518 1.00 15.00 O ATOM 416 CB ASN A 34 -7.654 6.492 7.134 1.00 15.00 C ATOM 417 CG ASN A 34 -8.859 6.905 6.307 1.00 15.00 C ATOM 418 OD1 ASN A 34 -8.728 7.269 5.136 1.00 15.00 O ATOM 419 ND2 ASN A 34 -10.038 6.876 6.912 1.00 15.00 N ATOM 0 H ASN A 34 -8.638 3.452 6.704 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.213 4.860 5.838 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -7.867 6.657 8.190 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -6.805 7.126 6.877 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -10.877 7.161 6.407 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -10.106 6.569 7.882 1.00 15.00 H new ATOM 426 N ALA A 35 -5.222 3.750 6.903 1.00 15.00 N ATOM 427 CA ALA A 35 -3.874 3.370 7.308 1.00 15.00 C ATOM 428 C ALA A 35 -3.094 2.856 6.103 1.00 15.00 C ATOM 429 O ALA A 35 -3.654 2.198 5.229 1.00 15.00 O ATOM 430 CB ALA A 35 -3.922 2.311 8.400 1.00 15.00 C ATOM 0 H ALA A 35 -5.586 3.213 6.116 1.00 15.00 H new ATOM 0 HA ALA A 35 -3.368 4.249 7.707 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -2.907 2.040 8.689 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -4.453 2.706 9.266 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -4.441 1.428 8.028 1.00 15.00 H new ATOM 436 N SER A 36 -1.813 3.168 6.039 1.00 15.00 N ATOM 437 CA SER A 36 -0.994 2.755 4.913 1.00 15.00 C ATOM 438 C SER A 36 -0.210 1.492 5.237 1.00 15.00 C ATOM 439 O SER A 36 0.586 1.467 6.177 1.00 15.00 O ATOM 440 CB SER A 36 -0.051 3.891 4.516 1.00 15.00 C ATOM 441 OG SER A 36 0.512 4.510 5.662 1.00 15.00 O ATOM 0 H SER A 36 -1.317 3.705 6.751 1.00 15.00 H new ATOM 0 HA SER A 36 -1.650 2.527 4.072 1.00 15.00 H new ATOM 0 HB2 SER A 36 0.745 3.502 3.881 1.00 15.00 H new ATOM 0 HB3 SER A 36 -0.595 4.631 3.929 1.00 15.00 H new ATOM 0 HG SER A 36 0.773 3.823 6.310 1.00 15.00 H new ATOM 447 N GLN A 37 -0.439 0.434 4.469 1.00 15.00 N ATOM 448 CA GLN A 37 0.294 -0.798 4.688 1.00 15.00 C ATOM 449 C GLN A 37 1.566 -0.827 3.842 1.00 15.00 C ATOM 450 O GLN A 37 1.532 -0.617 2.646 1.00 15.00 O ATOM 451 CB GLN A 37 -0.576 -2.040 4.410 1.00 15.00 C ATOM 452 CG GLN A 37 -0.745 -2.394 2.946 1.00 15.00 C ATOM 453 CD GLN A 37 -1.093 -3.855 2.749 1.00 15.00 C ATOM 454 OE1 GLN A 37 -0.681 -4.416 1.624 1.00 15.00 O flip ATOM 455 NE2 GLN A 37 -1.723 -4.479 3.602 1.00 15.00 N flip ATOM 0 H GLN A 37 -1.114 0.406 3.704 1.00 15.00 H new ATOM 0 HA GLN A 37 0.576 -0.828 5.740 1.00 15.00 H new ATOM 0 HB2 GLN A 37 -0.137 -2.894 4.926 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.562 -1.878 4.844 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.529 -1.773 2.512 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.176 -2.166 2.410 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -2.024 -4.012 4.457 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -1.944 -5.464 3.454 1.00 15.00 H new ATOM 464 N TRP A 38 2.669 -1.037 4.528 1.00 15.00 N ATOM 465 CA TRP A 38 3.994 -1.369 3.978 1.00 15.00 C ATOM 466 C TRP A 38 4.033 -2.528 2.943 1.00 15.00 C ATOM 467 O TRP A 38 5.071 -2.822 2.353 1.00 15.00 O ATOM 468 CB TRP A 38 4.948 -1.639 5.127 1.00 15.00 C ATOM 469 CG TRP A 38 5.674 -0.416 5.600 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.685 0.164 6.831 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.507 0.384 4.792 1.00 15.00 C ATOM 472 NE1 TRP A 38 6.579 1.203 6.849 1.00 15.00 N ATOM 473 CE2 TRP A 38 7.079 1.359 5.592 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.844 0.341 3.466 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.980 2.262 5.074 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.699 1.228 2.950 1.00 15.00 C ATOM 477 CH2 TRP A 38 8.267 2.166 3.730 1.00 15.00 C ATOM 0 H TRP A 38 2.680 -0.980 5.546 1.00 15.00 H new ATOM 0 HA TRP A 38 4.301 -0.498 3.398 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.389 -2.066 5.960 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.677 -2.387 4.816 1.00 15.00 H new ATOM 0 HD1 TRP A 38 5.079 -0.148 7.669 1.00 15.00 H new ATOM 0 HE1 TRP A 38 6.827 1.763 7.664 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.414 -0.419 2.830 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 8.443 3.014 5.696 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 7.937 1.192 1.897 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.966 2.862 3.291 1.00 15.00 H new ATOM 488 N GLU A 39 2.918 -3.191 2.790 1.00 15.00 N ATOM 489 CA GLU A 39 2.820 -4.615 2.465 1.00 15.00 C ATOM 490 C GLU A 39 2.403 -4.854 1.014 1.00 15.00 C ATOM 491 O GLU A 39 2.183 -3.915 0.265 1.00 15.00 O ATOM 492 CB GLU A 39 1.890 -5.341 3.436 1.00 15.00 C ATOM 493 CG GLU A 39 2.341 -5.232 4.884 1.00 15.00 C ATOM 494 CD GLU A 39 1.793 -6.344 5.751 1.00 15.00 C ATOM 495 OE1 GLU A 39 0.572 -6.366 6.002 1.00 15.00 O1- ATOM 496 OE2 GLU A 39 2.586 -7.205 6.182 1.00 15.00 O ATOM 0 H GLU A 39 2.005 -2.747 2.890 1.00 15.00 H new ATOM 0 HA GLU A 39 3.820 -5.034 2.578 1.00 15.00 H new ATOM 0 HB2 GLU A 39 0.884 -4.931 3.343 1.00 15.00 H new ATOM 0 HB3 GLU A 39 1.832 -6.393 3.157 1.00 15.00 H new ATOM 0 HG2 GLU A 39 3.430 -5.249 4.923 1.00 15.00 H new ATOM 0 HG3 GLU A 39 2.023 -4.271 5.288 1.00 15.00 H new ATOM 503 N ARG A 40 2.623 -6.056 0.529 1.00 15.00 N ATOM 504 CA ARG A 40 1.907 -6.490 -0.671 1.00 15.00 C ATOM 505 C ARG A 40 1.034 -7.699 -0.352 1.00 15.00 C ATOM 506 O ARG A 40 1.533 -8.751 0.036 1.00 15.00 O ATOM 507 CB ARG A 40 2.894 -6.827 -1.791 1.00 15.00 C ATOM 508 CG ARG A 40 2.256 -7.003 -3.161 1.00 15.00 C ATOM 509 CD ARG A 40 3.228 -7.636 -4.149 1.00 15.00 C ATOM 510 NE ARG A 40 4.611 -7.221 -3.902 1.00 15.00 N ATOM 511 CZ ARG A 40 5.496 -6.942 -4.854 1.00 15.00 C ATOM 512 NH1 ARG A 40 5.145 -6.950 -6.133 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 6.741 -6.648 -4.514 1.00 15.00 N ATOM 0 H ARG A 40 3.269 -6.739 0.925 1.00 15.00 H new ATOM 0 HA ARG A 40 1.268 -5.675 -1.010 1.00 15.00 H new ATOM 0 HB2 ARG A 40 3.641 -6.035 -1.851 1.00 15.00 H new ATOM 0 HB3 ARG A 40 3.422 -7.744 -1.529 1.00 15.00 H new ATOM 0 HG2 ARG A 40 1.367 -7.627 -3.073 1.00 15.00 H new ATOM 0 HG3 ARG A 40 1.929 -6.034 -3.539 1.00 15.00 H new ATOM 0 HD2 ARG A 40 3.158 -8.722 -4.081 1.00 15.00 H new ATOM 0 HD3 ARG A 40 2.943 -7.361 -5.164 1.00 15.00 H new ATOM 0 HE ARG A 40 4.916 -7.140 -2.932 1.00 15.00 H new ATOM 0 HH11 ARG A 40 4.185 -7.172 -6.397 1.00 15.00 H new ATOM 0 HH12 ARG A 40 5.835 -6.734 -6.853 1.00 15.00 H new ATOM 0 HH21 ARG A 40 7.012 -6.637 -3.531 1.00 15.00 H new ATOM 0 HH22 ARG A 40 7.429 -6.432 -5.235 1.00 15.00 H new ATOM 527 N PRO A 41 -0.290 -7.555 -0.537 1.00 15.00 N ATOM 528 CA PRO A 41 -1.267 -8.602 -0.204 1.00 15.00 C ATOM 529 C PRO A 41 -1.273 -9.750 -1.213 1.00 15.00 C ATOM 530 O PRO A 41 -1.848 -10.809 -0.964 1.00 15.00 O ATOM 531 CB PRO A 41 -2.598 -7.847 -0.258 1.00 15.00 C ATOM 532 CG PRO A 41 -2.367 -6.803 -1.292 1.00 15.00 C ATOM 533 CD PRO A 41 -0.948 -6.353 -1.091 1.00 15.00 C ATOM 0 HA PRO A 41 -1.050 -9.074 0.754 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -3.422 -8.506 -0.531 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.849 -7.407 0.707 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -2.514 -7.203 -2.295 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -3.063 -5.973 -1.175 1.00 15.00 H new ATOM 0 HD2 PRO A 41 -0.489 -6.038 -2.028 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.886 -5.508 -0.406 1.00 15.00 H new ATOM 607 N PRO B 177 -2.197 9.718 1.309 1.00 15.00 N ATOM 608 CA PRO B 177 -1.295 8.585 1.490 1.00 15.00 C ATOM 609 C PRO B 177 -0.372 8.372 0.304 1.00 15.00 C ATOM 610 O PRO B 177 -0.853 8.116 -0.785 1.00 15.00 O ATOM 611 CB PRO B 177 -2.235 7.371 1.555 1.00 15.00 C ATOM 612 CG PRO B 177 -3.599 7.835 1.132 1.00 15.00 C ATOM 613 CD PRO B 177 -3.539 9.306 0.846 1.00 15.00 C ATOM 0 HA PRO B 177 -0.665 8.741 2.365 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -1.880 6.575 0.900 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.265 6.963 2.565 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -3.925 7.291 0.246 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.328 7.632 1.917 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.672 9.510 -0.216 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.325 9.846 1.375 1.00 15.00 H new ATOM 621 N GLU B 178 0.935 8.609 0.488 1.00 15.00 N ATOM 622 CA GLU B 178 1.962 8.070 -0.414 1.00 15.00 C ATOM 623 C GLU B 178 3.273 7.855 0.354 1.00 15.00 C ATOM 624 O GLU B 178 3.549 8.598 1.294 1.00 15.00 O ATOM 625 CB GLU B 178 2.186 8.983 -1.633 1.00 15.00 C ATOM 626 CG GLU B 178 2.449 8.261 -2.931 1.00 15.00 C ATOM 627 CD GLU B 178 2.720 9.212 -4.079 1.00 15.00 C ATOM 628 OE1 GLU B 178 2.069 10.272 -4.145 1.00 15.00 O1- ATOM 629 OE2 GLU B 178 3.586 8.906 -4.923 1.00 15.00 O ATOM 0 H GLU B 178 1.306 9.171 1.254 1.00 15.00 H new ATOM 0 HA GLU B 178 1.610 7.110 -0.792 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.309 9.617 -1.759 1.00 15.00 H new ATOM 0 HB3 GLU B 178 3.029 9.642 -1.424 1.00 15.00 H new ATOM 0 HG2 GLU B 178 3.303 7.595 -2.806 1.00 15.00 H new ATOM 0 HG3 GLU B 178 1.590 7.636 -3.176 1.00 15.00 H new ATOM 653 N PRO B 180 5.530 5.517 2.466 1.00 15.00 N ATOM 654 CA PRO B 180 5.616 5.318 3.935 1.00 15.00 C ATOM 655 C PRO B 180 7.026 5.434 4.581 1.00 15.00 C ATOM 656 O PRO B 180 7.085 5.696 5.779 1.00 15.00 O ATOM 657 CB PRO B 180 5.202 3.851 4.154 1.00 15.00 C ATOM 658 CG PRO B 180 5.253 3.190 2.819 1.00 15.00 C ATOM 659 CD PRO B 180 5.359 4.249 1.756 1.00 15.00 C ATOM 0 HA PRO B 180 5.007 6.100 4.389 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.875 3.359 4.856 1.00 15.00 H new ATOM 0 HB3 PRO B 180 4.200 3.790 4.578 1.00 15.00 H new ATOM 0 HG2 PRO B 180 6.107 2.515 2.765 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.359 2.587 2.662 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.204 4.055 1.095 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.465 4.268 1.133 1.00 15.00 H new ATOM 667 N PRO B 181 8.172 5.225 3.837 1.00 15.00 N ATOM 668 CA PRO B 181 9.424 4.672 4.392 1.00 15.00 C ATOM 669 C PRO B 181 9.763 5.031 5.859 1.00 15.00 C ATOM 670 O PRO B 181 10.054 4.125 6.647 1.00 15.00 O ATOM 671 CB PRO B 181 10.529 5.166 3.446 1.00 15.00 C ATOM 672 CG PRO B 181 9.834 5.982 2.410 1.00 15.00 C ATOM 673 CD PRO B 181 8.402 5.540 2.425 1.00 15.00 C ATOM 0 HA PRO B 181 9.318 3.588 4.443 1.00 15.00 H new ATOM 0 HB2 PRO B 181 11.268 5.761 3.983 1.00 15.00 H new ATOM 0 HB3 PRO B 181 11.061 4.329 2.994 1.00 15.00 H new ATOM 0 HG2 PRO B 181 9.916 7.046 2.632 1.00 15.00 H new ATOM 0 HG3 PRO B 181 10.280 5.826 1.428 1.00 15.00 H new ATOM 0 HD2 PRO B 181 7.733 6.325 2.072 1.00 15.00 H new ATOM 0 HD3 PRO B 181 8.240 4.672 1.786 1.00 15.00 H new