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 30 ASN : amide:sc= -4.5! C(o=-4.4!,f=-12!) USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= 0.0526 USER MOD Single : A 17 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00658) USER MOD Single : A 19 MET CE :methyl 153:sc= -0.334 (180deg=-1.2) USER MOD Single : A 20 SER OG : rot 93:sc= 0.154 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 161:sc= 0.224 USER MOD Single : A 27 TYR OH : rot 26:sc= -1.14! USER MOD Single : A 28 TYR OH : rot 180:sc= -0.698 USER MOD Single : A 31 HIS : no HD1:sc= -0.0802 X(o=-0.08,f=-0.014) USER MOD Single : A 34 ASN : amide:sc= -0.0202 X(o=-0.02,f=0) USER MOD Single : A 36 SER OG : rot -25:sc= 0.194 USER MOD Single : A 37 GLN : amide:sc= -6.92! C(o=-6.9!,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 14 -10.658 -1.160 -0.837 1.00 15.00 N ATOM 73 CA GLY A 14 -10.162 -0.108 0.020 1.00 15.00 C ATOM 74 C GLY A 14 -8.742 0.299 -0.323 1.00 15.00 C ATOM 75 O GLY A 14 -8.114 1.029 0.426 1.00 15.00 O ATOM 0 HA2 GLY A 14 -10.815 0.761 -0.061 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.201 -0.440 1.057 1.00 15.00 H new ATOM 79 N TRP A 15 -8.281 -0.091 -1.501 1.00 15.00 N ATOM 80 CA TRP A 15 -6.887 0.114 -1.905 1.00 15.00 C ATOM 81 C TRP A 15 -6.601 1.451 -2.614 1.00 15.00 C ATOM 82 O TRP A 15 -7.230 1.804 -3.614 1.00 15.00 O ATOM 83 CB TRP A 15 -6.421 -1.017 -2.832 1.00 15.00 C ATOM 84 CG TRP A 15 -5.757 -2.237 -2.220 1.00 15.00 C ATOM 85 CD1 TRP A 15 -5.461 -3.394 -2.890 1.00 15.00 C ATOM 86 CD2 TRP A 15 -5.193 -2.395 -0.903 1.00 15.00 C ATOM 87 NE1 TRP A 15 -4.716 -4.230 -2.102 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.549 -3.654 -0.874 1.00 15.00 C ATOM 89 CE3 TRP A 15 -5.162 -1.611 0.245 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -3.868 -4.125 0.251 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.506 -2.088 1.362 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.862 -3.326 1.355 1.00 15.00 C ATOM 0 H TRP A 15 -8.854 -0.557 -2.205 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.336 0.124 -0.964 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.289 -1.361 -3.395 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -5.724 -0.588 -3.552 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -5.772 -3.616 -3.900 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -4.345 -5.137 -2.386 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.643 -0.644 0.262 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.367 -5.082 0.246 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.491 -1.490 2.261 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -3.347 -3.658 2.244 1.00 15.00 H new ATOM 103 N GLU A 16 -5.624 2.177 -2.059 1.00 15.00 N ATOM 104 CA GLU A 16 -4.946 3.296 -2.730 1.00 15.00 C ATOM 105 C GLU A 16 -3.545 2.810 -3.145 1.00 15.00 C ATOM 106 O GLU A 16 -2.731 2.453 -2.290 1.00 15.00 O ATOM 107 CB GLU A 16 -4.868 4.519 -1.778 1.00 15.00 C ATOM 108 CG GLU A 16 -4.043 5.699 -2.277 1.00 15.00 C ATOM 109 CD GLU A 16 -4.410 6.131 -3.688 1.00 15.00 C ATOM 110 OE1 GLU A 16 -4.086 5.413 -4.657 1.00 15.00 O1- ATOM 111 OE2 GLU A 16 -5.051 7.192 -3.834 1.00 15.00 O ATOM 0 H GLU A 16 -5.276 2.002 -1.116 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.497 3.615 -3.614 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -5.882 4.867 -1.581 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.454 4.188 -0.826 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.178 6.542 -1.599 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -2.986 5.433 -2.248 1.00 15.00 H new ATOM 118 N LYS A 17 -3.273 2.786 -4.451 1.00 15.00 N ATOM 119 CA LYS A 17 -2.143 2.022 -5.000 1.00 15.00 C ATOM 120 C LYS A 17 -0.960 2.890 -5.412 1.00 15.00 C ATOM 121 O LYS A 17 -1.031 3.594 -6.423 1.00 15.00 O ATOM 122 CB LYS A 17 -2.605 1.227 -6.231 1.00 15.00 C ATOM 123 CG LYS A 17 -1.508 0.401 -6.887 1.00 15.00 C ATOM 124 CD LYS A 17 -2.077 -0.539 -7.938 1.00 15.00 C ATOM 125 CE LYS A 17 -0.977 -1.203 -8.750 1.00 15.00 C ATOM 126 NZ LYS A 17 -0.391 -0.277 -9.755 1.00 15.00 N1+ ATOM 0 H LYS A 17 -3.819 3.287 -5.152 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.806 1.365 -4.198 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -3.418 0.563 -5.937 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -3.011 1.921 -6.967 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -0.776 1.065 -7.348 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -0.981 -0.176 -6.127 1.00 15.00 H new ATOM 0 HD2 LYS A 17 -2.684 -1.304 -7.453 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -2.737 0.016 -8.604 1.00 15.00 H new ATOM 0 HE2 LYS A 17 -0.193 -1.554 -8.079 1.00 15.00 H new ATOM 0 HE3 LYS A 17 -1.379 -2.080 -9.256 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 0.307 -0.788 -10.332 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 -1.145 0.091 -10.369 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 0.076 0.514 -9.267 1.00 15.00 H new ATOM 140 N ARG A 18 0.118 2.866 -4.634 1.00 15.00 N ATOM 141 CA ARG A 18 1.381 3.426 -5.106 1.00 15.00 C ATOM 142 C ARG A 18 2.538 2.673 -4.441 1.00 15.00 C ATOM 143 O ARG A 18 2.417 2.182 -3.319 1.00 15.00 O ATOM 144 CB ARG A 18 1.399 4.947 -4.853 1.00 15.00 C ATOM 145 CG ARG A 18 2.655 5.714 -5.267 1.00 15.00 C ATOM 146 CD ARG A 18 3.035 5.436 -6.711 1.00 15.00 C ATOM 147 NE ARG A 18 1.996 5.903 -7.626 1.00 15.00 N ATOM 148 CZ ARG A 18 1.758 5.382 -8.829 1.00 15.00 C ATOM 149 NH1 ARG A 18 2.491 4.374 -9.287 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 0.781 5.870 -9.579 1.00 15.00 N ATOM 0 H ARG A 18 0.145 2.474 -3.693 1.00 15.00 H new ATOM 0 HA ARG A 18 1.496 3.296 -6.182 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.549 5.386 -5.376 1.00 15.00 H new ATOM 0 HB3 ARG A 18 1.239 5.113 -3.788 1.00 15.00 H new ATOM 0 HG2 ARG A 18 2.488 6.783 -5.134 1.00 15.00 H new ATOM 0 HG3 ARG A 18 3.482 5.437 -4.614 1.00 15.00 H new ATOM 0 HD2 ARG A 18 3.978 5.930 -6.944 1.00 15.00 H new ATOM 0 HD3 ARG A 18 3.193 4.366 -6.850 1.00 15.00 H new ATOM 0 HE ARG A 18 1.412 6.682 -7.323 1.00 15.00 H new ATOM 0 HH11 ARG A 18 3.245 3.991 -8.716 1.00 15.00 H new ATOM 0 HH12 ARG A 18 2.300 3.983 -10.209 1.00 15.00 H new ATOM 0 HH21 ARG A 18 0.212 6.644 -9.235 1.00 15.00 H new ATOM 0 HH22 ARG A 18 0.598 5.472 -10.500 1.00 15.00 H new ATOM 164 N MET A 19 3.658 2.577 -5.117 1.00 15.00 N ATOM 165 CA MET A 19 4.770 1.812 -4.586 1.00 15.00 C ATOM 166 C MET A 19 5.633 2.727 -3.745 1.00 15.00 C ATOM 167 O MET A 19 5.716 3.921 -4.021 1.00 15.00 O ATOM 168 CB MET A 19 5.617 1.223 -5.720 1.00 15.00 C ATOM 169 CG MET A 19 4.814 0.587 -6.847 1.00 15.00 C ATOM 170 SD MET A 19 4.113 1.809 -7.980 1.00 15.00 S ATOM 171 CE MET A 19 5.605 2.556 -8.638 1.00 15.00 C ATOM 0 H MET A 19 3.827 3.011 -6.024 1.00 15.00 H new ATOM 0 HA MET A 19 4.380 0.992 -3.983 1.00 15.00 H new ATOM 0 HB2 MET A 19 6.241 2.013 -6.137 1.00 15.00 H new ATOM 0 HB3 MET A 19 6.289 0.473 -5.302 1.00 15.00 H new ATOM 0 HG2 MET A 19 5.456 -0.094 -7.406 1.00 15.00 H new ATOM 0 HG3 MET A 19 4.009 -0.011 -6.421 1.00 15.00 H new ATOM 0 HE1 MET A 19 5.406 2.949 -9.635 1.00 15.00 H new ATOM 0 HE2 MET A 19 5.924 3.368 -7.985 1.00 15.00 H new ATOM 0 HE3 MET A 19 6.393 1.805 -8.695 1.00 15.00 H new ATOM 181 N SER A 20 6.286 2.175 -2.736 1.00 15.00 N ATOM 182 CA SER A 20 7.185 2.963 -1.917 1.00 15.00 C ATOM 183 C SER A 20 8.557 2.895 -2.544 1.00 15.00 C ATOM 184 O SER A 20 9.198 1.833 -2.548 1.00 15.00 O ATOM 185 CB SER A 20 7.233 2.434 -0.488 1.00 15.00 C ATOM 186 OG SER A 20 5.941 2.056 -0.050 1.00 15.00 O ATOM 0 H SER A 20 6.210 1.194 -2.468 1.00 15.00 H new ATOM 0 HA SER A 20 6.833 3.993 -1.870 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.905 1.578 -0.434 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.638 3.199 0.175 1.00 15.00 H new ATOM 0 HG SER A 20 5.804 1.101 -0.222 1.00 15.00 H new ATOM 192 N ARG A 21 8.978 4.030 -3.084 1.00 15.00 N ATOM 193 CA ARG A 21 10.115 4.093 -3.988 1.00 15.00 C ATOM 194 C ARG A 21 11.430 4.082 -3.228 1.00 15.00 C ATOM 195 O ARG A 21 12.495 3.862 -3.808 1.00 15.00 O ATOM 196 CB ARG A 21 10.028 5.342 -4.879 1.00 15.00 C ATOM 197 CG ARG A 21 8.731 5.439 -5.680 1.00 15.00 C ATOM 198 CD ARG A 21 7.602 6.069 -4.880 1.00 15.00 C ATOM 199 NE ARG A 21 7.715 7.524 -4.802 1.00 15.00 N ATOM 200 CZ ARG A 21 6.746 8.314 -4.339 1.00 15.00 C ATOM 201 NH1 ARG A 21 5.668 7.786 -3.775 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 6.874 9.632 -4.403 1.00 15.00 N ATOM 0 H ARG A 21 8.539 4.934 -2.907 1.00 15.00 H new ATOM 0 HA ARG A 21 10.083 3.205 -4.620 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.126 6.230 -4.254 1.00 15.00 H new ATOM 0 HB3 ARG A 21 10.871 5.344 -5.569 1.00 15.00 H new ATOM 0 HG2 ARG A 21 8.907 6.027 -6.581 1.00 15.00 H new ATOM 0 HG3 ARG A 21 8.431 4.442 -6.003 1.00 15.00 H new ATOM 0 HD2 ARG A 21 6.647 5.806 -5.336 1.00 15.00 H new ATOM 0 HD3 ARG A 21 7.599 5.654 -3.872 1.00 15.00 H new ATOM 0 HE ARG A 21 8.582 7.958 -5.119 1.00 15.00 H new ATOM 0 HH11 ARG A 21 5.579 6.773 -3.695 1.00 15.00 H new ATOM 0 HH12 ARG A 21 4.928 8.393 -3.422 1.00 15.00 H new ATOM 0 HH21 ARG A 21 7.715 10.044 -4.807 1.00 15.00 H new ATOM 0 HH22 ARG A 21 6.131 10.234 -4.048 1.00 15.00 H new ATOM 216 N SER A 22 11.360 4.340 -1.937 1.00 15.00 N ATOM 217 CA SER A 22 12.539 4.277 -1.098 1.00 15.00 C ATOM 218 C SER A 22 12.815 2.839 -0.677 1.00 15.00 C ATOM 219 O SER A 22 13.911 2.318 -0.878 1.00 15.00 O ATOM 220 CB SER A 22 12.350 5.156 0.140 1.00 15.00 C ATOM 221 OG SER A 22 11.867 6.440 -0.222 1.00 15.00 O ATOM 0 H SER A 22 10.502 4.594 -1.448 1.00 15.00 H new ATOM 0 HA SER A 22 13.392 4.644 -1.669 1.00 15.00 H new ATOM 0 HB2 SER A 22 11.650 4.679 0.826 1.00 15.00 H new ATOM 0 HB3 SER A 22 13.298 5.255 0.669 1.00 15.00 H new ATOM 0 HG SER A 22 11.752 6.985 0.584 1.00 15.00 H new ATOM 227 N SER A 23 11.810 2.205 -0.096 1.00 15.00 N ATOM 228 CA SER A 23 11.973 0.885 0.491 1.00 15.00 C ATOM 229 C SER A 23 11.691 -0.260 -0.497 1.00 15.00 C ATOM 230 O SER A 23 11.955 -1.421 -0.183 1.00 15.00 O ATOM 231 CB SER A 23 11.072 0.773 1.711 1.00 15.00 C ATOM 232 OG SER A 23 11.304 1.839 2.616 1.00 15.00 O ATOM 0 H SER A 23 10.867 2.586 -0.018 1.00 15.00 H new ATOM 0 HA SER A 23 13.019 0.779 0.778 1.00 15.00 H new ATOM 0 HB2 SER A 23 10.028 0.778 1.398 1.00 15.00 H new ATOM 0 HB3 SER A 23 11.249 -0.179 2.212 1.00 15.00 H new ATOM 0 HG SER A 23 10.536 1.930 3.218 1.00 15.00 H new ATOM 238 N GLY A 24 11.130 0.060 -1.663 1.00 15.00 N ATOM 239 CA GLY A 24 10.849 -0.962 -2.672 1.00 15.00 C ATOM 240 C GLY A 24 9.787 -1.956 -2.222 1.00 15.00 C ATOM 241 O GLY A 24 9.928 -3.162 -2.416 1.00 15.00 O ATOM 0 H GLY A 24 10.864 1.007 -1.931 1.00 15.00 H new ATOM 0 HA2 GLY A 24 10.521 -0.478 -3.592 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.768 -1.499 -2.905 1.00 15.00 H new ATOM 245 N ARG A 25 8.727 -1.439 -1.624 1.00 15.00 N ATOM 246 CA ARG A 25 7.675 -2.273 -1.018 1.00 15.00 C ATOM 247 C ARG A 25 6.355 -1.506 -1.104 1.00 15.00 C ATOM 248 O ARG A 25 6.405 -0.282 -1.094 1.00 15.00 O ATOM 249 CB ARG A 25 8.081 -2.610 0.420 1.00 15.00 C ATOM 250 CG ARG A 25 8.377 -1.430 1.270 1.00 15.00 C ATOM 251 CD ARG A 25 9.326 -1.814 2.400 1.00 15.00 C ATOM 252 NE ARG A 25 9.038 -3.131 2.965 1.00 15.00 N ATOM 253 CZ ARG A 25 9.920 -4.132 2.988 1.00 15.00 C ATOM 254 NH1 ARG A 25 11.129 -3.968 2.461 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 9.587 -5.291 3.536 1.00 15.00 N ATOM 0 H ARG A 25 8.562 -0.436 -1.539 1.00 15.00 H new ATOM 0 HA ARG A 25 7.546 -3.219 -1.544 1.00 15.00 H new ATOM 0 HB2 ARG A 25 7.280 -3.185 0.885 1.00 15.00 H new ATOM 0 HB3 ARG A 25 8.961 -3.253 0.394 1.00 15.00 H new ATOM 0 HG2 ARG A 25 8.822 -0.640 0.665 1.00 15.00 H new ATOM 0 HG3 ARG A 25 7.451 -1.030 1.684 1.00 15.00 H new ATOM 0 HD2 ARG A 25 10.350 -1.801 2.027 1.00 15.00 H new ATOM 0 HD3 ARG A 25 9.264 -1.065 3.189 1.00 15.00 H new ATOM 0 HE ARG A 25 8.113 -3.294 3.363 1.00 15.00 H new ATOM 0 HH11 ARG A 25 11.384 -3.076 2.038 1.00 15.00 H new ATOM 0 HH12 ARG A 25 11.802 -4.734 2.480 1.00 15.00 H new ATOM 0 HH21 ARG A 25 8.658 -5.417 3.939 1.00 15.00 H new ATOM 0 HH22 ARG A 25 10.259 -6.058 3.555 1.00 15.00 H new ATOM 269 N VAL A 26 5.170 -2.142 -1.199 1.00 15.00 N ATOM 270 CA VAL A 26 4.046 -1.376 -1.663 1.00 15.00 C ATOM 271 C VAL A 26 3.338 -0.730 -0.494 1.00 15.00 C ATOM 272 O VAL A 26 2.959 -1.395 0.498 1.00 15.00 O ATOM 273 CB VAL A 26 3.057 -2.226 -2.492 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.924 -1.365 -3.033 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.782 -2.928 -3.629 1.00 15.00 C ATOM 0 H VAL A 26 4.991 -3.120 -0.972 1.00 15.00 H new ATOM 0 HA VAL A 26 4.432 -0.601 -2.325 1.00 15.00 H new ATOM 0 HB VAL A 26 2.626 -2.982 -1.836 1.00 15.00 H new ATOM 0 HG11 VAL A 26 1.241 -1.985 -3.613 1.00 15.00 H new ATOM 0 HG12 VAL A 26 1.384 -0.910 -2.202 1.00 15.00 H new ATOM 0 HG13 VAL A 26 2.334 -0.583 -3.671 1.00 15.00 H new ATOM 0 HG21 VAL A 26 3.070 -3.522 -4.202 1.00 15.00 H new ATOM 0 HG22 VAL A 26 4.243 -2.185 -4.280 1.00 15.00 H new ATOM 0 HG23 VAL A 26 4.554 -3.581 -3.221 1.00 15.00 H new ATOM 285 N TYR A 27 3.174 0.576 -0.587 1.00 15.00 N ATOM 286 CA TYR A 27 2.345 1.221 0.364 1.00 15.00 C ATOM 287 C TYR A 27 0.983 1.158 -0.289 1.00 15.00 C ATOM 288 O TYR A 27 0.726 1.726 -1.375 1.00 15.00 O ATOM 289 CB TYR A 27 2.795 2.657 0.726 1.00 15.00 C ATOM 290 CG TYR A 27 2.190 3.712 -0.142 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.858 4.088 0.038 1.00 15.00 C ATOM 292 CD2 TYR A 27 2.901 4.261 -1.185 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.258 4.984 -0.805 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.309 5.141 -2.039 1.00 15.00 C ATOM 295 CZ TYR A 27 0.984 5.500 -1.850 1.00 15.00 C ATOM 296 OH TYR A 27 0.386 6.367 -2.728 1.00 15.00 O ATOM 0 H TYR A 27 3.596 1.179 -1.293 1.00 15.00 H new ATOM 0 HA TYR A 27 2.373 0.737 1.340 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.534 2.859 1.765 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.881 2.717 0.653 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.292 3.665 0.855 1.00 15.00 H new ATOM 0 HD2 TYR A 27 3.937 3.992 -1.327 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.769 5.280 -0.651 1.00 15.00 H new ATOM 0 HE2 TYR A 27 2.871 5.558 -2.862 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.356 6.825 -2.281 1.00 15.00 H new ATOM 306 N TYR A 28 0.153 0.344 0.269 1.00 15.00 N ATOM 307 CA TYR A 28 -1.085 0.102 -0.367 1.00 15.00 C ATOM 308 C TYR A 28 -2.128 0.409 0.680 1.00 15.00 C ATOM 309 O TYR A 28 -2.355 -0.347 1.606 1.00 15.00 O ATOM 310 CB TYR A 28 -1.107 -1.342 -0.870 1.00 15.00 C ATOM 311 CG TYR A 28 -1.918 -1.531 -2.121 1.00 15.00 C ATOM 312 CD1 TYR A 28 -2.824 -0.576 -2.537 1.00 15.00 C ATOM 313 CD2 TYR A 28 -1.709 -2.636 -2.933 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.514 -0.722 -3.718 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.388 -2.787 -4.125 1.00 15.00 C ATOM 316 CZ TYR A 28 -3.294 -1.829 -4.511 1.00 15.00 C ATOM 317 OH TYR A 28 -3.983 -1.973 -5.695 1.00 15.00 O ATOM 0 H TYR A 28 0.308 -0.153 1.146 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.270 0.717 -1.248 1.00 15.00 H new ATOM 0 HB2 TYR A 28 -0.084 -1.668 -1.057 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.508 -1.985 -0.086 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -2.993 0.298 -1.926 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -1.002 -3.392 -2.627 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -4.227 0.029 -4.024 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -2.209 -3.650 -4.749 1.00 15.00 H new ATOM 0 HH TYR A 28 -3.710 -2.806 -6.133 1.00 15.00 H new ATOM 327 N PHE A 29 -2.657 1.592 0.598 1.00 15.00 N ATOM 328 CA PHE A 29 -3.386 2.171 1.701 1.00 15.00 C ATOM 329 C PHE A 29 -4.860 1.839 1.656 1.00 15.00 C ATOM 330 O PHE A 29 -5.576 2.213 0.733 1.00 15.00 O ATOM 331 CB PHE A 29 -3.089 3.667 1.707 1.00 15.00 C ATOM 332 CG PHE A 29 -4.163 4.575 2.220 1.00 15.00 C ATOM 333 CD1 PHE A 29 -4.373 4.816 3.566 1.00 15.00 C ATOM 334 CD2 PHE A 29 -4.918 5.245 1.301 1.00 15.00 C ATOM 335 CE1 PHE A 29 -5.349 5.720 3.965 1.00 15.00 C ATOM 336 CE2 PHE A 29 -5.876 6.149 1.672 1.00 15.00 C ATOM 337 CZ PHE A 29 -6.099 6.391 3.007 1.00 15.00 C ATOM 0 H PHE A 29 -2.600 2.186 -0.229 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.057 1.740 2.646 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.193 3.831 2.306 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -2.850 3.968 0.687 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -3.778 4.301 4.306 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -4.754 5.056 0.250 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -5.524 5.901 5.015 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -6.453 6.669 0.921 1.00 15.00 H new ATOM 0 HZ PHE A 29 -6.855 7.100 3.310 1.00 15.00 H new ATOM 347 N ASN A 30 -5.296 1.111 2.675 1.00 15.00 N ATOM 348 CA ASN A 30 -6.683 0.718 2.796 1.00 15.00 C ATOM 349 C ASN A 30 -7.436 1.781 3.571 1.00 15.00 C ATOM 350 O ASN A 30 -7.247 1.942 4.775 1.00 15.00 O ATOM 351 CB ASN A 30 -6.815 -0.651 3.475 1.00 15.00 C ATOM 352 CG ASN A 30 -8.257 -1.088 3.630 1.00 15.00 C ATOM 353 OD1 ASN A 30 -9.114 -0.710 2.841 1.00 15.00 O ATOM 354 ND2 ASN A 30 -8.533 -1.886 4.650 1.00 15.00 N ATOM 0 H ASN A 30 -4.699 0.781 3.433 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.114 0.626 1.799 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -6.274 -1.396 2.891 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -6.343 -0.612 4.457 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -9.489 -2.209 4.801 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -7.790 -2.178 5.285 1.00 15.00 H new ATOM 361 N HIS A 31 -8.268 2.528 2.862 1.00 15.00 N ATOM 362 CA HIS A 31 -8.951 3.674 3.446 1.00 15.00 C ATOM 363 C HIS A 31 -10.192 3.247 4.221 1.00 15.00 C ATOM 364 O HIS A 31 -10.893 4.082 4.787 1.00 15.00 O ATOM 365 CB HIS A 31 -9.310 4.710 2.363 1.00 15.00 C ATOM 366 CG HIS A 31 -10.281 4.236 1.316 1.00 15.00 C ATOM 367 ND1 HIS A 31 -9.902 3.891 0.034 1.00 15.00 N ATOM 368 CD2 HIS A 31 -11.627 4.080 1.360 1.00 15.00 C ATOM 369 CE1 HIS A 31 -10.972 3.545 -0.657 1.00 15.00 C ATOM 370 NE2 HIS A 31 -12.029 3.651 0.120 1.00 15.00 N ATOM 0 H HIS A 31 -8.487 2.362 1.880 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.265 4.142 4.152 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -9.728 5.591 2.851 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -8.392 5.026 1.867 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -12.265 4.260 2.213 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -10.979 3.227 -1.689 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -12.990 3.448 -0.155 1.00 15.00 H new ATOM 379 N ILE A 32 -10.458 1.947 4.254 1.00 15.00 N ATOM 380 CA ILE A 32 -11.587 1.432 5.016 1.00 15.00 C ATOM 381 C ILE A 32 -11.279 1.499 6.505 1.00 15.00 C ATOM 382 O ILE A 32 -12.012 2.113 7.280 1.00 15.00 O ATOM 383 CB ILE A 32 -11.931 -0.023 4.636 1.00 15.00 C ATOM 384 CG1 ILE A 32 -11.983 -0.176 3.115 1.00 15.00 C ATOM 385 CG2 ILE A 32 -13.257 -0.429 5.266 1.00 15.00 C ATOM 386 CD1 ILE A 32 -12.519 -1.512 2.645 1.00 15.00 C ATOM 0 H ILE A 32 -9.912 1.236 3.767 1.00 15.00 H new ATOM 0 HA ILE A 32 -12.449 2.055 4.778 1.00 15.00 H new ATOM 0 HB ILE A 32 -11.152 -0.682 5.018 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -12.605 0.618 2.702 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -10.980 -0.037 2.712 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -13.490 -1.458 4.991 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -13.184 -0.351 6.351 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -14.047 0.230 4.907 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -12.523 -1.539 1.555 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -11.885 -2.313 3.026 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -13.535 -1.647 3.015 1.00 15.00 H new ATOM 398 N THR A 33 -10.184 0.862 6.894 1.00 15.00 N ATOM 399 CA THR A 33 -9.710 0.908 8.267 1.00 15.00 C ATOM 400 C THR A 33 -8.751 2.079 8.459 1.00 15.00 C ATOM 401 O THR A 33 -8.375 2.414 9.582 1.00 15.00 O ATOM 402 CB THR A 33 -9.004 -0.407 8.627 1.00 15.00 C ATOM 403 OG1 THR A 33 -8.211 -0.840 7.512 1.00 15.00 O ATOM 404 CG2 THR A 33 -10.015 -1.485 8.986 1.00 15.00 C ATOM 0 H THR A 33 -9.603 0.302 6.270 1.00 15.00 H new ATOM 0 HA THR A 33 -10.568 1.044 8.925 1.00 15.00 H new ATOM 0 HB THR A 33 -8.365 -0.235 9.493 1.00 15.00 H new ATOM 0 HG1 THR A 33 -7.758 -1.679 7.739 1.00 15.00 H new ATOM 0 HG21 THR A 33 -9.490 -2.407 9.237 1.00 15.00 H new ATOM 0 HG22 THR A 33 -10.606 -1.159 9.842 1.00 15.00 H new ATOM 0 HG23 THR A 33 -10.674 -1.663 8.136 1.00 15.00 H new ATOM 412 N ASN A 34 -8.374 2.688 7.335 1.00 15.00 N ATOM 413 CA ASN A 34 -7.417 3.792 7.298 1.00 15.00 C ATOM 414 C ASN A 34 -6.046 3.329 7.769 1.00 15.00 C ATOM 415 O ASN A 34 -5.656 3.532 8.923 1.00 15.00 O ATOM 416 CB ASN A 34 -7.899 4.996 8.118 1.00 15.00 C ATOM 417 CG ASN A 34 -6.996 6.211 7.966 1.00 15.00 C ATOM 418 OD1 ASN A 34 -7.178 7.021 7.058 1.00 15.00 O ATOM 419 ND2 ASN A 34 -6.024 6.352 8.855 1.00 15.00 N ATOM 0 H ASN A 34 -8.729 2.426 6.415 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.336 4.120 6.262 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -8.910 5.259 7.808 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -7.950 4.716 9.170 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -5.395 7.153 8.800 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -5.904 5.659 9.594 1.00 15.00 H new ATOM 426 N ALA A 35 -5.351 2.632 6.885 1.00 15.00 N ATOM 427 CA ALA A 35 -4.019 2.135 7.172 1.00 15.00 C ATOM 428 C ALA A 35 -3.186 2.048 5.899 1.00 15.00 C ATOM 429 O ALA A 35 -3.593 1.415 4.923 1.00 15.00 O ATOM 430 CB ALA A 35 -4.096 0.774 7.849 1.00 15.00 C ATOM 0 H ALA A 35 -5.694 2.397 5.954 1.00 15.00 H new ATOM 0 HA ALA A 35 -3.532 2.836 7.850 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -3.089 0.414 8.058 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -4.651 0.863 8.783 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -4.604 0.069 7.191 1.00 15.00 H new ATOM 436 N SER A 36 -2.026 2.687 5.911 1.00 15.00 N ATOM 437 CA SER A 36 -1.096 2.592 4.797 1.00 15.00 C ATOM 438 C SER A 36 -0.151 1.421 5.036 1.00 15.00 C ATOM 439 O SER A 36 0.671 1.455 5.954 1.00 15.00 O ATOM 440 CB SER A 36 -0.302 3.897 4.651 1.00 15.00 C ATOM 441 OG SER A 36 -1.173 5.011 4.540 1.00 15.00 O ATOM 0 H SER A 36 -1.707 3.277 6.680 1.00 15.00 H new ATOM 0 HA SER A 36 -1.652 2.428 3.874 1.00 15.00 H new ATOM 0 HB2 SER A 36 0.353 4.027 5.513 1.00 15.00 H new ATOM 0 HB3 SER A 36 0.338 3.841 3.770 1.00 15.00 H new ATOM 0 HG SER A 36 -2.040 4.715 4.192 1.00 15.00 H new ATOM 447 N GLN A 37 -0.291 0.370 4.236 1.00 15.00 N ATOM 448 CA GLN A 37 0.492 -0.834 4.454 1.00 15.00 C ATOM 449 C GLN A 37 1.811 -0.796 3.696 1.00 15.00 C ATOM 450 O GLN A 37 1.932 -0.187 2.653 1.00 15.00 O ATOM 451 CB GLN A 37 -0.292 -2.105 4.091 1.00 15.00 C ATOM 452 CG GLN A 37 -0.607 -2.269 2.617 1.00 15.00 C ATOM 453 CD GLN A 37 -0.905 -3.707 2.241 1.00 15.00 C ATOM 454 OE1 GLN A 37 -0.667 -4.130 1.112 1.00 15.00 O ATOM 455 NE2 GLN A 37 -1.420 -4.475 3.189 1.00 15.00 N ATOM 0 H GLN A 37 -0.930 0.329 3.442 1.00 15.00 H new ATOM 0 HA GLN A 37 0.712 -0.866 5.521 1.00 15.00 H new ATOM 0 HB2 GLN A 37 0.279 -2.972 4.423 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.228 -2.107 4.649 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.463 -1.645 2.361 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.236 -1.910 2.027 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -1.604 -4.088 4.115 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -1.633 -5.453 2.993 1.00 15.00 H new ATOM 464 N TRP A 38 2.766 -1.468 4.289 1.00 15.00 N ATOM 465 CA TRP A 38 4.115 -1.715 3.782 1.00 15.00 C ATOM 466 C TRP A 38 4.177 -2.784 2.675 1.00 15.00 C ATOM 467 O TRP A 38 5.219 -3.037 2.061 1.00 15.00 O ATOM 468 CB TRP A 38 5.027 -2.042 4.945 1.00 15.00 C ATOM 469 CG TRP A 38 5.686 -0.830 5.517 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.636 -0.315 6.778 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.507 0.035 4.779 1.00 15.00 C ATOM 472 NE1 TRP A 38 6.502 0.748 6.878 1.00 15.00 N ATOM 473 CE2 TRP A 38 7.030 0.982 5.640 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.875 0.066 3.460 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.915 1.933 5.186 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.711 0.998 3.014 1.00 15.00 C ATOM 477 CH2 TRP A 38 8.231 1.907 3.845 1.00 15.00 C ATOM 0 H TRP A 38 2.622 -1.892 5.205 1.00 15.00 H new ATOM 0 HA TRP A 38 4.459 -0.803 3.294 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.451 -2.540 5.725 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.792 -2.745 4.616 1.00 15.00 H new ATOM 0 HD1 TRP A 38 5.011 -0.686 7.577 1.00 15.00 H new ATOM 0 HE1 TRP A 38 6.713 1.271 7.728 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.483 -0.673 2.777 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 8.343 2.668 5.852 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 7.974 1.021 1.967 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.919 2.642 3.454 1.00 15.00 H new ATOM 488 N GLU A 39 3.047 -3.402 2.482 1.00 15.00 N ATOM 489 CA GLU A 39 2.883 -4.770 2.003 1.00 15.00 C ATOM 490 C GLU A 39 2.639 -4.819 0.499 1.00 15.00 C ATOM 491 O GLU A 39 2.602 -3.785 -0.158 1.00 15.00 O ATOM 492 CB GLU A 39 1.764 -5.508 2.742 1.00 15.00 C ATOM 493 CG GLU A 39 2.117 -5.917 4.166 1.00 15.00 C ATOM 494 CD GLU A 39 1.792 -4.858 5.200 1.00 15.00 C ATOM 495 OE1 GLU A 39 0.651 -4.851 5.707 1.00 15.00 O ATOM 496 OE2 GLU A 39 2.676 -4.048 5.535 1.00 15.00 O1- ATOM 0 H GLU A 39 2.152 -2.947 2.662 1.00 15.00 H new ATOM 0 HA GLU A 39 3.822 -5.281 2.215 1.00 15.00 H new ATOM 0 HB2 GLU A 39 0.880 -4.871 2.768 1.00 15.00 H new ATOM 0 HB3 GLU A 39 1.497 -6.400 2.176 1.00 15.00 H new ATOM 0 HG2 GLU A 39 1.581 -6.833 4.415 1.00 15.00 H new ATOM 0 HG3 GLU A 39 3.181 -6.147 4.216 1.00 15.00 H new ATOM 503 N ARG A 40 2.829 -5.983 -0.088 1.00 15.00 N ATOM 504 CA ARG A 40 2.172 -6.255 -1.364 1.00 15.00 C ATOM 505 C ARG A 40 1.251 -7.475 -1.269 1.00 15.00 C ATOM 506 O ARG A 40 1.701 -8.598 -1.048 1.00 15.00 O ATOM 507 CB ARG A 40 3.213 -6.403 -2.477 1.00 15.00 C ATOM 508 CG ARG A 40 2.660 -6.922 -3.794 1.00 15.00 C ATOM 509 CD ARG A 40 3.736 -6.947 -4.867 1.00 15.00 C ATOM 510 NE ARG A 40 4.981 -7.542 -4.381 1.00 15.00 N ATOM 511 CZ ARG A 40 6.114 -7.577 -5.079 1.00 15.00 C ATOM 512 NH1 ARG A 40 6.151 -7.142 -6.331 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 7.210 -8.068 -4.526 1.00 15.00 N ATOM 0 H ARG A 40 3.411 -6.737 0.277 1.00 15.00 H new ATOM 0 HA ARG A 40 1.537 -5.405 -1.615 1.00 15.00 H new ATOM 0 HB2 ARG A 40 3.680 -5.434 -2.651 1.00 15.00 H new ATOM 0 HB3 ARG A 40 3.997 -7.079 -2.136 1.00 15.00 H new ATOM 0 HG2 ARG A 40 2.259 -7.926 -3.653 1.00 15.00 H new ATOM 0 HG3 ARG A 40 1.833 -6.291 -4.119 1.00 15.00 H new ATOM 0 HD2 ARG A 40 3.377 -7.511 -5.728 1.00 15.00 H new ATOM 0 HD3 ARG A 40 3.930 -5.931 -5.210 1.00 15.00 H new ATOM 0 HE ARG A 40 4.981 -7.956 -3.449 1.00 15.00 H new ATOM 0 HH11 ARG A 40 5.306 -6.776 -6.769 1.00 15.00 H new ATOM 0 HH12 ARG A 40 7.025 -7.174 -6.856 1.00 15.00 H new ATOM 0 HH21 ARG A 40 7.185 -8.418 -3.568 1.00 15.00 H new ATOM 0 HH22 ARG A 40 8.080 -8.097 -5.057 1.00 15.00 H new ATOM 527 N PRO A 41 -0.063 -7.246 -1.458 1.00 15.00 N ATOM 528 CA PRO A 41 -1.095 -8.292 -1.389 1.00 15.00 C ATOM 529 C PRO A 41 -1.078 -9.195 -2.620 1.00 15.00 C ATOM 530 O PRO A 41 -1.768 -10.209 -2.675 1.00 15.00 O ATOM 531 CB PRO A 41 -2.404 -7.493 -1.357 1.00 15.00 C ATOM 532 CG PRO A 41 -2.082 -6.245 -2.100 1.00 15.00 C ATOM 533 CD PRO A 41 -0.650 -5.927 -1.765 1.00 15.00 C ATOM 0 HA PRO A 41 -0.950 -8.951 -0.533 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -3.218 -8.041 -1.831 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.717 -7.280 -0.335 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -2.211 -6.385 -3.173 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -2.743 -5.431 -1.803 1.00 15.00 H new ATOM 0 HD2 PRO A 41 -0.140 -5.446 -2.600 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.578 -5.249 -0.915 1.00 15.00 H new ATOM 607 N PRO B 177 -2.234 9.824 0.437 1.00 15.00 N ATOM 608 CA PRO B 177 -1.467 8.686 0.929 1.00 15.00 C ATOM 609 C PRO B 177 -0.378 8.275 -0.038 1.00 15.00 C ATOM 610 O PRO B 177 -0.714 7.795 -1.103 1.00 15.00 O ATOM 611 CB PRO B 177 -2.479 7.532 0.953 1.00 15.00 C ATOM 612 CG PRO B 177 -3.761 8.065 0.408 1.00 15.00 C ATOM 613 CD PRO B 177 -3.468 9.375 -0.239 1.00 15.00 C ATOM 0 HA PRO B 177 -1.003 8.928 1.885 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -2.123 6.695 0.353 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.616 7.161 1.969 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -4.189 7.369 -0.314 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.494 8.188 1.205 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.321 9.268 -1.314 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.284 10.084 -0.098 1.00 15.00 H new ATOM 621 N GLU B 178 0.898 8.551 0.271 1.00 15.00 N ATOM 622 CA GLU B 178 2.010 7.820 -0.359 1.00 15.00 C ATOM 623 C GLU B 178 3.214 7.741 0.575 1.00 15.00 C ATOM 624 O GLU B 178 3.328 8.542 1.500 1.00 15.00 O ATOM 625 CB GLU B 178 2.471 8.370 -1.745 1.00 15.00 C ATOM 626 CG GLU B 178 1.491 9.266 -2.495 1.00 15.00 C ATOM 627 CD GLU B 178 1.426 10.678 -1.953 1.00 15.00 C ATOM 628 OE1 GLU B 178 2.437 11.404 -2.064 1.00 15.00 O1- ATOM 629 OE2 GLU B 178 0.365 11.073 -1.424 1.00 15.00 O ATOM 0 H GLU B 178 1.184 9.264 0.943 1.00 15.00 H new ATOM 0 HA GLU B 178 1.600 6.828 -0.548 1.00 15.00 H new ATOM 0 HB2 GLU B 178 3.396 8.928 -1.597 1.00 15.00 H new ATOM 0 HB3 GLU B 178 2.710 7.520 -2.384 1.00 15.00 H new ATOM 0 HG2 GLU B 178 1.776 9.302 -3.547 1.00 15.00 H new ATOM 0 HG3 GLU B 178 0.497 8.822 -2.449 1.00 15.00 H new ATOM 653 N PRO B 180 5.420 5.305 2.819 1.00 15.00 N ATOM 654 CA PRO B 180 5.433 4.954 4.250 1.00 15.00 C ATOM 655 C PRO B 180 6.813 5.024 4.953 1.00 15.00 C ATOM 656 O PRO B 180 6.819 5.080 6.181 1.00 15.00 O ATOM 657 CB PRO B 180 5.038 3.464 4.298 1.00 15.00 C ATOM 658 CG PRO B 180 5.188 2.948 2.911 1.00 15.00 C ATOM 659 CD PRO B 180 5.401 4.112 1.976 1.00 15.00 C ATOM 0 HA PRO B 180 4.781 5.666 4.757 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.677 2.914 4.989 1.00 15.00 H new ATOM 0 HB3 PRO B 180 4.013 3.344 4.649 1.00 15.00 H new ATOM 0 HG2 PRO B 180 6.031 2.260 2.854 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.300 2.388 2.619 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.337 4.006 1.428 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.603 4.169 1.236 1.00 15.00 H new ATOM 667 N PRO B 181 7.997 4.985 4.230 1.00 15.00 N ATOM 668 CA PRO B 181 9.233 4.420 4.794 1.00 15.00 C ATOM 669 C PRO B 181 9.504 4.769 6.273 1.00 15.00 C ATOM 670 O PRO B 181 9.770 3.867 7.066 1.00 15.00 O ATOM 671 CB PRO B 181 10.341 4.947 3.887 1.00 15.00 C ATOM 672 CG PRO B 181 9.679 5.101 2.573 1.00 15.00 C ATOM 673 CD PRO B 181 8.268 5.521 2.873 1.00 15.00 C ATOM 0 HA PRO B 181 9.163 3.332 4.816 1.00 15.00 H new ATOM 0 HB2 PRO B 181 10.737 5.896 4.249 1.00 15.00 H new ATOM 0 HB3 PRO B 181 11.179 4.252 3.834 1.00 15.00 H new ATOM 0 HG2 PRO B 181 10.188 5.848 1.964 1.00 15.00 H new ATOM 0 HG3 PRO B 181 9.698 4.166 2.013 1.00 15.00 H new ATOM 0 HD2 PRO B 181 8.164 6.606 2.847 1.00 15.00 H new ATOM 0 HD3 PRO B 181 7.570 5.116 2.140 1.00 15.00 H new