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 Single : A 17 LYS NZ :NH3+ -166:sc= -0.0629 (180deg=-0.368) USER MOD Single : A 19 MET CE :methyl 161:sc= -0.116 (180deg=-0.593) USER MOD Single : A 20 SER OG : rot 83:sc= -0.373 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 140:sc= 0.616 USER MOD Single : A 27 TYR OH : rot 30:sc= -1.7! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.424 K(o=-0.42,f=-7.5!) USER MOD Single : A 31 HIS : no HD1:sc= -0.0435 K(o=-0.043,f=-0.84) USER MOD Single : A 33 THR OG1 : rot 41:sc= 0.0508 USER MOD Single : A 34 ASN : amide:sc= 0.00998 X(o=0.01,f=-0.008) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0628 USER MOD Single : A 37 GLN : amide:sc= -7.65! C(o=-7.7!,f=-8.6!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 14 -11.077 -1.182 -0.688 1.00 15.00 N ATOM 73 CA GLY A 14 -10.595 -0.041 0.056 1.00 15.00 C ATOM 74 C GLY A 14 -9.137 0.255 -0.219 1.00 15.00 C ATOM 75 O GLY A 14 -8.496 0.959 0.547 1.00 15.00 O ATOM 0 HA2 GLY A 14 -11.194 0.834 -0.197 1.00 15.00 H new ATOM 0 HA3 GLY A 14 -10.731 -0.223 1.122 1.00 15.00 H new ATOM 79 N TRP A 15 -8.647 -0.213 -1.352 1.00 15.00 N ATOM 80 CA TRP A 15 -7.241 -0.068 -1.716 1.00 15.00 C ATOM 81 C TRP A 15 -6.914 1.221 -2.493 1.00 15.00 C ATOM 82 O TRP A 15 -7.585 1.580 -3.460 1.00 15.00 O ATOM 83 CB TRP A 15 -6.786 -1.267 -2.555 1.00 15.00 C ATOM 84 CG TRP A 15 -6.187 -2.456 -1.827 1.00 15.00 C ATOM 85 CD1 TRP A 15 -6.101 -3.733 -2.302 1.00 15.00 C ATOM 86 CD2 TRP A 15 -5.496 -2.462 -0.565 1.00 15.00 C ATOM 87 NE1 TRP A 15 -5.336 -4.506 -1.463 1.00 15.00 N ATOM 88 CE2 TRP A 15 -4.968 -3.760 -0.383 1.00 15.00 C ATOM 89 CE3 TRP A 15 -5.257 -1.506 0.419 1.00 15.00 C ATOM 90 CZ2 TRP A 15 -4.199 -4.109 0.730 1.00 15.00 C ATOM 91 CZ3 TRP A 15 -4.520 -1.860 1.528 1.00 15.00 C ATOM 92 CH2 TRP A 15 -3.990 -3.143 1.669 1.00 15.00 C ATOM 0 H TRP A 15 -9.208 -0.704 -2.048 1.00 15.00 H new ATOM 0 HA TRP A 15 -6.705 -0.015 -0.768 1.00 15.00 H new ATOM 0 HB2 TRP A 15 -7.645 -1.622 -3.125 1.00 15.00 H new ATOM 0 HB3 TRP A 15 -6.050 -0.911 -3.276 1.00 15.00 H new ATOM 0 HD1 TRP A 15 -6.569 -4.086 -3.209 1.00 15.00 H new ATOM 0 HE1 TRP A 15 -5.084 -5.481 -1.622 1.00 15.00 H new ATOM 0 HE3 TRP A 15 -5.643 -0.503 0.314 1.00 15.00 H new ATOM 0 HZ2 TRP A 15 -3.788 -5.101 0.842 1.00 15.00 H new ATOM 0 HZ3 TRP A 15 -4.349 -1.129 2.304 1.00 15.00 H new ATOM 0 HH2 TRP A 15 -3.400 -3.376 2.543 1.00 15.00 H new ATOM 103 N GLU A 16 -5.857 1.894 -2.024 1.00 15.00 N ATOM 104 CA GLU A 16 -5.185 2.993 -2.733 1.00 15.00 C ATOM 105 C GLU A 16 -3.765 2.522 -3.084 1.00 15.00 C ATOM 106 O GLU A 16 -2.961 2.256 -2.189 1.00 15.00 O ATOM 107 CB GLU A 16 -5.149 4.257 -1.839 1.00 15.00 C ATOM 108 CG GLU A 16 -4.217 5.373 -2.300 1.00 15.00 C ATOM 109 CD GLU A 16 -4.556 5.903 -3.679 1.00 15.00 C ATOM 110 OE1 GLU A 16 -4.201 5.251 -4.684 1.00 15.00 O1- ATOM 111 OE2 GLU A 16 -5.180 6.982 -3.766 1.00 15.00 O ATOM 0 H GLU A 16 -5.434 1.686 -1.120 1.00 15.00 H new ATOM 0 HA GLU A 16 -5.723 3.254 -3.645 1.00 15.00 H new ATOM 0 HB2 GLU A 16 -6.160 4.659 -1.771 1.00 15.00 H new ATOM 0 HB3 GLU A 16 -4.856 3.958 -0.832 1.00 15.00 H new ATOM 0 HG2 GLU A 16 -4.259 6.192 -1.582 1.00 15.00 H new ATOM 0 HG3 GLU A 16 -3.192 5.004 -2.302 1.00 15.00 H new ATOM 118 N LYS A 17 -3.471 2.404 -4.378 1.00 15.00 N ATOM 119 CA LYS A 17 -2.267 1.702 -4.843 1.00 15.00 C ATOM 120 C LYS A 17 -1.135 2.652 -5.224 1.00 15.00 C ATOM 121 O LYS A 17 -1.218 3.341 -6.241 1.00 15.00 O ATOM 122 CB LYS A 17 -2.614 0.837 -6.065 1.00 15.00 C ATOM 123 CG LYS A 17 -1.419 0.125 -6.690 1.00 15.00 C ATOM 124 CD LYS A 17 -0.981 -1.070 -5.863 1.00 15.00 C ATOM 125 CE LYS A 17 0.256 -1.739 -6.446 1.00 15.00 C ATOM 126 NZ LYS A 17 0.125 -1.994 -7.907 1.00 15.00 N1+ ATOM 0 H LYS A 17 -4.049 2.785 -5.127 1.00 15.00 H new ATOM 0 HA LYS A 17 -1.920 1.088 -4.011 1.00 15.00 H new ATOM 0 HB2 LYS A 17 -3.352 0.092 -5.770 1.00 15.00 H new ATOM 0 HB3 LYS A 17 -3.082 1.468 -6.821 1.00 15.00 H new ATOM 0 HG2 LYS A 17 -1.677 -0.204 -7.696 1.00 15.00 H new ATOM 0 HG3 LYS A 17 -0.589 0.824 -6.787 1.00 15.00 H new ATOM 0 HD2 LYS A 17 -0.773 -0.749 -4.842 1.00 15.00 H new ATOM 0 HD3 LYS A 17 -1.795 -1.793 -5.810 1.00 15.00 H new ATOM 0 HE2 LYS A 17 1.126 -1.108 -6.266 1.00 15.00 H new ATOM 0 HE3 LYS A 17 0.434 -2.682 -5.929 1.00 15.00 H new ATOM 0 HZ1 LYS A 17 0.870 -2.652 -8.213 1.00 15.00 H new ATOM 0 HZ2 LYS A 17 -0.807 -2.411 -8.104 1.00 15.00 H new ATOM 0 HZ3 LYS A 17 0.220 -1.098 -8.426 1.00 15.00 H new ATOM 140 N ARG A 18 -0.086 2.711 -4.406 1.00 15.00 N ATOM 141 CA ARG A 18 1.141 3.390 -4.810 1.00 15.00 C ATOM 142 C ARG A 18 2.322 2.712 -4.101 1.00 15.00 C ATOM 143 O ARG A 18 2.198 2.261 -2.966 1.00 15.00 O ATOM 144 CB ARG A 18 0.998 4.896 -4.515 1.00 15.00 C ATOM 145 CG ARG A 18 2.163 5.813 -4.905 1.00 15.00 C ATOM 146 CD ARG A 18 2.746 5.405 -6.246 1.00 15.00 C ATOM 147 NE ARG A 18 3.867 6.233 -6.667 1.00 15.00 N ATOM 148 CZ ARG A 18 4.807 5.813 -7.515 1.00 15.00 C ATOM 149 NH1 ARG A 18 4.759 4.578 -8.007 1.00 15.00 N1+ ATOM 150 NH2 ARG A 18 5.777 6.632 -7.892 1.00 15.00 N ATOM 0 H ARG A 18 -0.061 2.302 -3.472 1.00 15.00 H new ATOM 0 HA ARG A 18 1.330 3.309 -5.880 1.00 15.00 H new ATOM 0 HB2 ARG A 18 0.104 5.254 -5.026 1.00 15.00 H new ATOM 0 HB3 ARG A 18 0.823 5.013 -3.446 1.00 15.00 H new ATOM 0 HG2 ARG A 18 1.818 6.846 -4.953 1.00 15.00 H new ATOM 0 HG3 ARG A 18 2.937 5.770 -4.139 1.00 15.00 H new ATOM 0 HD2 ARG A 18 3.072 4.366 -6.191 1.00 15.00 H new ATOM 0 HD3 ARG A 18 1.964 5.454 -7.003 1.00 15.00 H new ATOM 0 HE ARG A 18 3.937 7.180 -6.295 1.00 15.00 H new ATOM 0 HH11 ARG A 18 4.002 3.950 -7.736 1.00 15.00 H new ATOM 0 HH12 ARG A 18 5.479 4.259 -8.655 1.00 15.00 H new ATOM 0 HH21 ARG A 18 5.807 7.587 -7.534 1.00 15.00 H new ATOM 0 HH22 ARG A 18 6.495 6.308 -8.541 1.00 15.00 H new ATOM 164 N MET A 19 3.453 2.609 -4.768 1.00 15.00 N ATOM 165 CA MET A 19 4.570 1.841 -4.228 1.00 15.00 C ATOM 166 C MET A 19 5.471 2.718 -3.370 1.00 15.00 C ATOM 167 O MET A 19 5.631 3.907 -3.641 1.00 15.00 O ATOM 168 CB MET A 19 5.373 1.222 -5.375 1.00 15.00 C ATOM 169 CG MET A 19 6.500 0.309 -4.915 1.00 15.00 C ATOM 170 SD MET A 19 7.423 -0.415 -6.285 1.00 15.00 S ATOM 171 CE MET A 19 8.089 1.054 -7.067 1.00 15.00 C ATOM 0 H MET A 19 3.628 3.040 -5.676 1.00 15.00 H new ATOM 0 HA MET A 19 4.171 1.047 -3.596 1.00 15.00 H new ATOM 0 HB2 MET A 19 4.697 0.655 -6.014 1.00 15.00 H new ATOM 0 HB3 MET A 19 5.792 2.022 -5.985 1.00 15.00 H new ATOM 0 HG2 MET A 19 7.184 0.875 -4.282 1.00 15.00 H new ATOM 0 HG3 MET A 19 6.085 -0.490 -4.301 1.00 15.00 H new ATOM 0 HE1 MET A 19 8.932 0.778 -7.701 1.00 15.00 H new ATOM 0 HE2 MET A 19 7.316 1.525 -7.675 1.00 15.00 H new ATOM 0 HE3 MET A 19 8.424 1.754 -6.301 1.00 15.00 H new ATOM 181 N SER A 20 6.079 2.116 -2.353 1.00 15.00 N ATOM 182 CA SER A 20 6.999 2.825 -1.484 1.00 15.00 C ATOM 183 C SER A 20 8.395 2.709 -2.059 1.00 15.00 C ATOM 184 O SER A 20 8.953 1.603 -2.151 1.00 15.00 O ATOM 185 CB SER A 20 6.976 2.234 -0.078 1.00 15.00 C ATOM 186 OG SER A 20 5.652 1.934 0.315 1.00 15.00 O ATOM 0 H SER A 20 5.947 1.133 -2.113 1.00 15.00 H new ATOM 0 HA SER A 20 6.700 3.871 -1.421 1.00 15.00 H new ATOM 0 HB2 SER A 20 7.584 1.329 -0.048 1.00 15.00 H new ATOM 0 HB3 SER A 20 7.419 2.939 0.626 1.00 15.00 H new ATOM 0 HG SER A 20 5.390 1.064 -0.054 1.00 15.00 H new ATOM 192 N ARG A 21 8.949 3.859 -2.418 1.00 15.00 N ATOM 193 CA ARG A 21 10.124 3.927 -3.270 1.00 15.00 C ATOM 194 C ARG A 21 11.409 3.800 -2.461 1.00 15.00 C ATOM 195 O ARG A 21 12.479 3.539 -3.013 1.00 15.00 O ATOM 196 CB ARG A 21 10.134 5.240 -4.070 1.00 15.00 C ATOM 197 CG ARG A 21 8.870 5.492 -4.898 1.00 15.00 C ATOM 198 CD ARG A 21 7.726 6.048 -4.063 1.00 15.00 C ATOM 199 NE ARG A 21 8.107 7.265 -3.345 1.00 15.00 N ATOM 200 CZ ARG A 21 7.806 8.504 -3.742 1.00 15.00 C ATOM 201 NH1 ARG A 21 7.127 8.711 -4.864 1.00 15.00 N1+ ATOM 202 NH2 ARG A 21 8.183 9.536 -3.004 1.00 15.00 N ATOM 0 H ARG A 21 8.595 4.770 -2.126 1.00 15.00 H new ATOM 0 HA ARG A 21 10.076 3.087 -3.963 1.00 15.00 H new ATOM 0 HB2 ARG A 21 10.271 6.071 -3.378 1.00 15.00 H new ATOM 0 HB3 ARG A 21 10.995 5.237 -4.738 1.00 15.00 H new ATOM 0 HG2 ARG A 21 9.100 6.190 -5.703 1.00 15.00 H new ATOM 0 HG3 ARG A 21 8.554 4.559 -5.365 1.00 15.00 H new ATOM 0 HD2 ARG A 21 6.876 6.261 -4.711 1.00 15.00 H new ATOM 0 HD3 ARG A 21 7.400 5.293 -3.348 1.00 15.00 H new ATOM 0 HE ARG A 21 8.639 7.160 -2.481 1.00 15.00 H new ATOM 0 HH11 ARG A 21 6.829 7.919 -5.433 1.00 15.00 H new ATOM 0 HH12 ARG A 21 6.903 9.662 -5.157 1.00 15.00 H new ATOM 0 HH21 ARG A 21 8.700 9.382 -2.138 1.00 15.00 H new ATOM 0 HH22 ARG A 21 7.957 10.485 -3.301 1.00 15.00 H new ATOM 216 N SER A 22 11.314 4.008 -1.158 1.00 15.00 N ATOM 217 CA SER A 22 12.483 3.896 -0.297 1.00 15.00 C ATOM 218 C SER A 22 12.707 2.457 0.154 1.00 15.00 C ATOM 219 O SER A 22 13.782 1.889 -0.048 1.00 15.00 O ATOM 220 CB SER A 22 12.340 4.812 0.923 1.00 15.00 C ATOM 221 OG SER A 22 12.176 6.161 0.523 1.00 15.00 O ATOM 0 H SER A 22 10.449 4.253 -0.676 1.00 15.00 H new ATOM 0 HA SER A 22 13.351 4.208 -0.877 1.00 15.00 H new ATOM 0 HB2 SER A 22 11.484 4.499 1.520 1.00 15.00 H new ATOM 0 HB3 SER A 22 13.222 4.721 1.557 1.00 15.00 H new ATOM 0 HG SER A 22 12.085 6.729 1.317 1.00 15.00 H new ATOM 227 N SER A 23 11.687 1.867 0.757 1.00 15.00 N ATOM 228 CA SER A 23 11.834 0.571 1.399 1.00 15.00 C ATOM 229 C SER A 23 11.545 -0.597 0.453 1.00 15.00 C ATOM 230 O SER A 23 11.802 -1.744 0.803 1.00 15.00 O ATOM 231 CB SER A 23 10.912 0.504 2.612 1.00 15.00 C ATOM 232 OG SER A 23 10.970 1.712 3.354 1.00 15.00 O ATOM 0 H SER A 23 10.750 2.265 0.815 1.00 15.00 H new ATOM 0 HA SER A 23 12.875 0.473 1.707 1.00 15.00 H new ATOM 0 HB2 SER A 23 9.888 0.320 2.287 1.00 15.00 H new ATOM 0 HB3 SER A 23 11.200 -0.333 3.248 1.00 15.00 H new ATOM 0 HG SER A 23 10.071 1.949 3.664 1.00 15.00 H new ATOM 238 N GLY A 24 11.007 -0.312 -0.730 1.00 15.00 N ATOM 239 CA GLY A 24 10.644 -1.384 -1.654 1.00 15.00 C ATOM 240 C GLY A 24 9.507 -2.229 -1.110 1.00 15.00 C ATOM 241 O GLY A 24 9.637 -3.436 -0.928 1.00 15.00 O ATOM 0 H GLY A 24 10.816 0.631 -1.067 1.00 15.00 H new ATOM 0 HA2 GLY A 24 10.353 -0.956 -2.613 1.00 15.00 H new ATOM 0 HA3 GLY A 24 11.513 -2.016 -1.838 1.00 15.00 H new ATOM 245 N ARG A 25 8.391 -1.573 -0.850 1.00 15.00 N ATOM 246 CA ARG A 25 7.253 -2.180 -0.152 1.00 15.00 C ATOM 247 C ARG A 25 5.975 -1.516 -0.649 1.00 15.00 C ATOM 248 O ARG A 25 6.046 -0.359 -1.051 1.00 15.00 O ATOM 249 CB ARG A 25 7.424 -1.970 1.355 1.00 15.00 C ATOM 250 CG ARG A 25 8.106 -3.126 2.071 1.00 15.00 C ATOM 251 CD ARG A 25 9.371 -2.694 2.795 1.00 15.00 C ATOM 252 NE ARG A 25 9.944 -3.786 3.586 1.00 15.00 N ATOM 253 CZ ARG A 25 11.238 -4.109 3.617 1.00 15.00 C ATOM 254 NH1 ARG A 25 12.105 -3.514 2.808 1.00 15.00 N1+ ATOM 255 NH2 ARG A 25 11.661 -5.065 4.434 1.00 15.00 N ATOM 0 H ARG A 25 8.240 -0.600 -1.115 1.00 15.00 H new ATOM 0 HA ARG A 25 7.200 -3.251 -0.350 1.00 15.00 H new ATOM 0 HB2 ARG A 25 8.003 -1.062 1.521 1.00 15.00 H new ATOM 0 HB3 ARG A 25 6.443 -1.808 1.802 1.00 15.00 H new ATOM 0 HG2 ARG A 25 7.413 -3.566 2.788 1.00 15.00 H new ATOM 0 HG3 ARG A 25 8.352 -3.903 1.348 1.00 15.00 H new ATOM 0 HD2 ARG A 25 10.106 -2.347 2.068 1.00 15.00 H new ATOM 0 HD3 ARG A 25 9.146 -1.851 3.448 1.00 15.00 H new ATOM 0 HE ARG A 25 9.306 -4.341 4.156 1.00 15.00 H new ATOM 0 HH11 ARG A 25 11.785 -2.801 2.153 1.00 15.00 H new ATOM 0 HH12 ARG A 25 13.092 -3.770 2.841 1.00 15.00 H new ATOM 0 HH21 ARG A 25 10.997 -5.551 5.037 1.00 15.00 H new ATOM 0 HH22 ARG A 25 12.650 -5.314 4.459 1.00 15.00 H new ATOM 269 N VAL A 26 4.806 -2.178 -0.678 1.00 15.00 N ATOM 270 CA VAL A 26 3.684 -1.490 -1.247 1.00 15.00 C ATOM 271 C VAL A 26 2.975 -0.749 -0.142 1.00 15.00 C ATOM 272 O VAL A 26 2.562 -1.342 0.877 1.00 15.00 O ATOM 273 CB VAL A 26 2.710 -2.434 -1.988 1.00 15.00 C ATOM 274 CG1 VAL A 26 1.560 -1.647 -2.601 1.00 15.00 C ATOM 275 CG2 VAL A 26 3.449 -3.227 -3.058 1.00 15.00 C ATOM 0 H VAL A 26 4.637 -3.124 -0.335 1.00 15.00 H new ATOM 0 HA VAL A 26 4.053 -0.795 -2.001 1.00 15.00 H new ATOM 0 HB VAL A 26 2.294 -3.136 -1.265 1.00 15.00 H new ATOM 0 HG11 VAL A 26 0.886 -2.330 -3.118 1.00 15.00 H new ATOM 0 HG12 VAL A 26 1.015 -1.126 -1.814 1.00 15.00 H new ATOM 0 HG13 VAL A 26 1.954 -0.920 -3.311 1.00 15.00 H new ATOM 0 HG21 VAL A 26 2.749 -3.887 -3.570 1.00 15.00 H new ATOM 0 HG22 VAL A 26 3.893 -2.540 -3.778 1.00 15.00 H new ATOM 0 HG23 VAL A 26 4.234 -3.822 -2.592 1.00 15.00 H new ATOM 285 N TYR A 27 2.862 0.555 -0.293 1.00 15.00 N ATOM 286 CA TYR A 27 2.074 1.258 0.648 1.00 15.00 C ATOM 287 C TYR A 27 0.699 1.213 0.017 1.00 15.00 C ATOM 288 O TYR A 27 0.439 1.760 -1.079 1.00 15.00 O ATOM 289 CB TYR A 27 2.582 2.688 0.962 1.00 15.00 C ATOM 290 CG TYR A 27 2.008 3.756 0.087 1.00 15.00 C ATOM 291 CD1 TYR A 27 0.684 4.146 0.265 1.00 15.00 C ATOM 292 CD2 TYR A 27 2.740 4.329 -0.936 1.00 15.00 C ATOM 293 CE1 TYR A 27 0.095 5.052 -0.562 1.00 15.00 C ATOM 294 CE2 TYR A 27 2.163 5.251 -1.758 1.00 15.00 C ATOM 295 CZ TYR A 27 0.826 5.603 -1.573 1.00 15.00 C ATOM 296 OH TYR A 27 0.225 6.505 -2.414 1.00 15.00 O ATOM 0 H TYR A 27 3.292 1.113 -1.030 1.00 15.00 H new ATOM 0 HA TYR A 27 2.101 0.811 1.642 1.00 15.00 H new ATOM 0 HB2 TYR A 27 2.349 2.923 2.001 1.00 15.00 H new ATOM 0 HB3 TYR A 27 3.668 2.703 0.868 1.00 15.00 H new ATOM 0 HD1 TYR A 27 0.112 3.721 1.076 1.00 15.00 H new ATOM 0 HD2 TYR A 27 3.772 4.046 -1.084 1.00 15.00 H new ATOM 0 HE1 TYR A 27 -0.938 5.331 -0.420 1.00 15.00 H new ATOM 0 HE2 TYR A 27 2.739 5.707 -2.550 1.00 15.00 H new ATOM 0 HH TYR A 27 -0.477 6.987 -1.929 1.00 15.00 H new ATOM 306 N TYR A 28 -0.133 0.413 0.601 1.00 15.00 N ATOM 307 CA TYR A 28 -1.376 0.134 -0.016 1.00 15.00 C ATOM 308 C TYR A 28 -2.413 0.594 0.990 1.00 15.00 C ATOM 309 O TYR A 28 -2.511 0.072 2.096 1.00 15.00 O ATOM 310 CB TYR A 28 -1.429 -1.360 -0.346 1.00 15.00 C ATOM 311 CG TYR A 28 -2.235 -1.697 -1.580 1.00 15.00 C ATOM 312 CD1 TYR A 28 -3.016 -0.745 -2.211 1.00 15.00 C ATOM 313 CD2 TYR A 28 -2.140 -2.956 -2.160 1.00 15.00 C ATOM 314 CE1 TYR A 28 -3.698 -1.040 -3.376 1.00 15.00 C ATOM 315 CE2 TYR A 28 -2.809 -3.257 -3.332 1.00 15.00 C ATOM 316 CZ TYR A 28 -3.589 -2.296 -3.933 1.00 15.00 C ATOM 317 OH TYR A 28 -4.255 -2.586 -5.104 1.00 15.00 O ATOM 0 H TYR A 28 0.028 -0.051 1.495 1.00 15.00 H new ATOM 0 HA TYR A 28 -1.547 0.644 -0.964 1.00 15.00 H new ATOM 0 HB2 TYR A 28 -0.411 -1.727 -0.480 1.00 15.00 H new ATOM 0 HB3 TYR A 28 -1.851 -1.893 0.506 1.00 15.00 H new ATOM 0 HD1 TYR A 28 -3.094 0.245 -1.786 1.00 15.00 H new ATOM 0 HD2 TYR A 28 -1.533 -3.713 -1.687 1.00 15.00 H new ATOM 0 HE1 TYR A 28 -4.314 -0.289 -3.848 1.00 15.00 H new ATOM 0 HE2 TYR A 28 -2.720 -4.239 -3.772 1.00 15.00 H new ATOM 0 HH TYR A 28 -4.072 -3.513 -5.363 1.00 15.00 H new ATOM 327 N PHE A 29 -3.091 1.650 0.638 1.00 15.00 N ATOM 328 CA PHE A 29 -3.812 2.449 1.606 1.00 15.00 C ATOM 329 C PHE A 29 -5.280 2.076 1.665 1.00 15.00 C ATOM 330 O PHE A 29 -6.034 2.331 0.728 1.00 15.00 O ATOM 331 CB PHE A 29 -3.595 3.901 1.210 1.00 15.00 C ATOM 332 CG PHE A 29 -4.404 4.953 1.910 1.00 15.00 C ATOM 333 CD1 PHE A 29 -4.039 5.438 3.154 1.00 15.00 C ATOM 334 CD2 PHE A 29 -5.468 5.539 1.254 1.00 15.00 C ATOM 335 CE1 PHE A 29 -4.726 6.496 3.720 1.00 15.00 C ATOM 336 CE2 PHE A 29 -6.165 6.578 1.817 1.00 15.00 C ATOM 337 CZ PHE A 29 -5.790 7.064 3.043 1.00 15.00 C ATOM 0 H PHE A 29 -3.163 1.986 -0.322 1.00 15.00 H new ATOM 0 HA PHE A 29 -3.441 2.271 2.615 1.00 15.00 H new ATOM 0 HB2 PHE A 29 -2.541 4.134 1.363 1.00 15.00 H new ATOM 0 HB3 PHE A 29 -3.789 3.988 0.141 1.00 15.00 H new ATOM 0 HD1 PHE A 29 -3.213 4.988 3.685 1.00 15.00 H new ATOM 0 HD2 PHE A 29 -5.757 5.173 0.280 1.00 15.00 H new ATOM 0 HE1 PHE A 29 -4.433 6.877 4.687 1.00 15.00 H new ATOM 0 HE2 PHE A 29 -7.006 7.012 1.296 1.00 15.00 H new ATOM 0 HZ PHE A 29 -6.327 7.892 3.481 1.00 15.00 H new ATOM 347 N ASN A 30 -5.683 1.472 2.770 1.00 15.00 N ATOM 348 CA ASN A 30 -7.064 1.081 2.939 1.00 15.00 C ATOM 349 C ASN A 30 -7.829 2.223 3.579 1.00 15.00 C ATOM 350 O ASN A 30 -7.735 2.482 4.776 1.00 15.00 O ATOM 351 CB ASN A 30 -7.216 -0.235 3.729 1.00 15.00 C ATOM 352 CG ASN A 30 -6.613 -0.213 5.124 1.00 15.00 C ATOM 353 OD1 ASN A 30 -5.622 0.460 5.384 1.00 15.00 O ATOM 354 ND2 ASN A 30 -7.209 -0.972 6.029 1.00 15.00 N ATOM 0 H ASN A 30 -5.075 1.245 3.557 1.00 15.00 H new ATOM 0 HA ASN A 30 -7.488 0.876 1.956 1.00 15.00 H new ATOM 0 HB2 ASN A 30 -8.277 -0.473 3.810 1.00 15.00 H new ATOM 0 HB3 ASN A 30 -6.751 -1.040 3.160 1.00 15.00 H new ATOM 0 HD21 ASN A 30 -6.845 -1.011 6.981 1.00 15.00 H new ATOM 0 HD22 ASN A 30 -8.032 -1.518 5.775 1.00 15.00 H new ATOM 361 N HIS A 31 -8.561 2.940 2.742 1.00 15.00 N ATOM 362 CA HIS A 31 -9.235 4.161 3.159 1.00 15.00 C ATOM 363 C HIS A 31 -10.555 3.870 3.860 1.00 15.00 C ATOM 364 O HIS A 31 -11.334 4.778 4.135 1.00 15.00 O ATOM 365 CB HIS A 31 -9.432 5.110 1.966 1.00 15.00 C ATOM 366 CG HIS A 31 -10.002 4.484 0.728 1.00 15.00 C ATOM 367 ND1 HIS A 31 -9.223 3.863 -0.226 1.00 15.00 N ATOM 368 CD2 HIS A 31 -11.275 4.422 0.268 1.00 15.00 C ATOM 369 CE1 HIS A 31 -9.990 3.452 -1.217 1.00 15.00 C ATOM 370 NE2 HIS A 31 -11.241 3.776 -0.947 1.00 15.00 N ATOM 0 H HIS A 31 -8.705 2.696 1.762 1.00 15.00 H new ATOM 0 HA HIS A 31 -8.593 4.659 3.886 1.00 15.00 H new ATOM 0 HB2 HIS A 31 -10.089 5.923 2.276 1.00 15.00 H new ATOM 0 HB3 HIS A 31 -8.469 5.556 1.716 1.00 15.00 H new ATOM 0 HD2 HIS A 31 -12.154 4.808 0.763 1.00 15.00 H new ATOM 0 HE1 HIS A 31 -9.651 2.936 -2.103 1.00 15.00 H new ATOM 0 HE2 HIS A 31 -12.048 3.580 -1.540 1.00 15.00 H new ATOM 379 N ILE A 32 -10.785 2.602 4.173 1.00 15.00 N ATOM 380 CA ILE A 32 -11.925 2.223 4.996 1.00 15.00 C ATOM 381 C ILE A 32 -11.682 2.680 6.433 1.00 15.00 C ATOM 382 O ILE A 32 -12.435 3.484 6.980 1.00 15.00 O ATOM 383 CB ILE A 32 -12.162 0.695 4.971 1.00 15.00 C ATOM 384 CG1 ILE A 32 -12.374 0.203 3.533 1.00 15.00 C ATOM 385 CG2 ILE A 32 -13.353 0.320 5.843 1.00 15.00 C ATOM 386 CD1 ILE A 32 -13.565 0.830 2.834 1.00 15.00 C ATOM 0 H ILE A 32 -10.201 1.822 3.871 1.00 15.00 H new ATOM 0 HA ILE A 32 -12.814 2.706 4.591 1.00 15.00 H new ATOM 0 HB ILE A 32 -11.274 0.207 5.374 1.00 15.00 H new ATOM 0 HG12 ILE A 32 -11.475 0.411 2.953 1.00 15.00 H new ATOM 0 HG13 ILE A 32 -12.502 -0.879 3.546 1.00 15.00 H new ATOM 0 HG21 ILE A 32 -13.502 -0.759 5.811 1.00 15.00 H new ATOM 0 HG22 ILE A 32 -13.163 0.630 6.871 1.00 15.00 H new ATOM 0 HG23 ILE A 32 -14.247 0.821 5.472 1.00 15.00 H new ATOM 0 HD11 ILE A 32 -13.646 0.430 1.823 1.00 15.00 H new ATOM 0 HD12 ILE A 32 -14.475 0.601 3.389 1.00 15.00 H new ATOM 0 HD13 ILE A 32 -13.432 1.911 2.787 1.00 15.00 H new ATOM 398 N THR A 33 -10.617 2.162 7.031 1.00 15.00 N ATOM 399 CA THR A 33 -10.184 2.585 8.355 1.00 15.00 C ATOM 400 C THR A 33 -9.199 3.747 8.257 1.00 15.00 C ATOM 401 O THR A 33 -8.847 4.370 9.262 1.00 15.00 O ATOM 402 CB THR A 33 -9.525 1.411 9.100 1.00 15.00 C ATOM 403 OG1 THR A 33 -8.753 0.634 8.173 1.00 15.00 O ATOM 404 CG2 THR A 33 -10.572 0.531 9.762 1.00 15.00 C ATOM 0 H THR A 33 -10.031 1.439 6.613 1.00 15.00 H new ATOM 0 HA THR A 33 -11.062 2.916 8.909 1.00 15.00 H new ATOM 0 HB THR A 33 -8.876 1.812 9.878 1.00 15.00 H new ATOM 0 HG1 THR A 33 -8.278 1.233 7.560 1.00 15.00 H new ATOM 0 HG21 THR A 33 -10.080 -0.291 10.282 1.00 15.00 H new ATOM 0 HG22 THR A 33 -11.144 1.122 10.477 1.00 15.00 H new ATOM 0 HG23 THR A 33 -11.243 0.130 9.003 1.00 15.00 H new ATOM 412 N ASN A 34 -8.764 4.013 7.024 1.00 15.00 N ATOM 413 CA ASN A 34 -7.787 5.059 6.720 1.00 15.00 C ATOM 414 C ASN A 34 -6.421 4.698 7.296 1.00 15.00 C ATOM 415 O ASN A 34 -6.041 5.150 8.376 1.00 15.00 O ATOM 416 CB ASN A 34 -8.250 6.436 7.220 1.00 15.00 C ATOM 417 CG ASN A 34 -7.390 7.573 6.695 1.00 15.00 C ATOM 418 OD1 ASN A 34 -7.646 8.110 5.617 1.00 15.00 O ATOM 419 ND2 ASN A 34 -6.378 7.957 7.457 1.00 15.00 N ATOM 0 H ASN A 34 -9.084 3.503 6.201 1.00 15.00 H new ATOM 0 HA ASN A 34 -7.699 5.125 5.636 1.00 15.00 H new ATOM 0 HB2 ASN A 34 -9.284 6.599 6.916 1.00 15.00 H new ATOM 0 HB3 ASN A 34 -8.232 6.446 8.310 1.00 15.00 H new ATOM 0 HD21 ASN A 34 -5.776 8.724 7.157 1.00 15.00 H new ATOM 0 HD22 ASN A 34 -6.200 7.486 8.344 1.00 15.00 H new ATOM 426 N ALA A 35 -5.719 3.823 6.595 1.00 15.00 N ATOM 427 CA ALA A 35 -4.401 3.371 7.012 1.00 15.00 C ATOM 428 C ALA A 35 -3.556 3.015 5.797 1.00 15.00 C ATOM 429 O ALA A 35 -4.084 2.632 4.757 1.00 15.00 O ATOM 430 CB ALA A 35 -4.517 2.177 7.950 1.00 15.00 C ATOM 0 H ALA A 35 -6.045 3.407 5.723 1.00 15.00 H new ATOM 0 HA ALA A 35 -3.911 4.182 7.550 1.00 15.00 H new ATOM 0 HB1 ALA A 35 -3.521 1.853 8.251 1.00 15.00 H new ATOM 0 HB2 ALA A 35 -5.088 2.462 8.833 1.00 15.00 H new ATOM 0 HB3 ALA A 35 -5.025 1.360 7.438 1.00 15.00 H new ATOM 436 N SER A 36 -2.252 3.179 5.912 1.00 15.00 N ATOM 437 CA SER A 36 -1.352 2.826 4.832 1.00 15.00 C ATOM 438 C SER A 36 -0.507 1.622 5.230 1.00 15.00 C ATOM 439 O SER A 36 0.224 1.675 6.218 1.00 15.00 O ATOM 440 CB SER A 36 -0.455 4.018 4.488 1.00 15.00 C ATOM 441 OG SER A 36 0.391 3.728 3.388 1.00 15.00 O ATOM 0 H SER A 36 -1.793 3.554 6.742 1.00 15.00 H new ATOM 0 HA SER A 36 -1.938 2.564 3.951 1.00 15.00 H new ATOM 0 HB2 SER A 36 -1.073 4.885 4.255 1.00 15.00 H new ATOM 0 HB3 SER A 36 0.151 4.282 5.355 1.00 15.00 H new ATOM 0 HG SER A 36 0.950 4.508 3.191 1.00 15.00 H new ATOM 447 N GLN A 37 -0.612 0.535 4.476 1.00 15.00 N ATOM 448 CA GLN A 37 0.173 -0.653 4.773 1.00 15.00 C ATOM 449 C GLN A 37 1.510 -0.605 4.043 1.00 15.00 C ATOM 450 O GLN A 37 1.631 -0.007 2.997 1.00 15.00 O ATOM 451 CB GLN A 37 -0.583 -1.946 4.419 1.00 15.00 C ATOM 452 CG GLN A 37 -0.793 -2.177 2.936 1.00 15.00 C ATOM 453 CD GLN A 37 -1.058 -3.635 2.608 1.00 15.00 C ATOM 454 OE1 GLN A 37 -0.752 -4.100 1.512 1.00 15.00 O ATOM 455 NE2 GLN A 37 -1.620 -4.372 3.556 1.00 15.00 N ATOM 0 H GLN A 37 -1.225 0.452 3.665 1.00 15.00 H new ATOM 0 HA GLN A 37 0.354 -0.663 5.848 1.00 15.00 H new ATOM 0 HB2 GLN A 37 -0.035 -2.794 4.830 1.00 15.00 H new ATOM 0 HB3 GLN A 37 -1.556 -1.927 4.910 1.00 15.00 H new ATOM 0 HG2 GLN A 37 -1.632 -1.572 2.592 1.00 15.00 H new ATOM 0 HG3 GLN A 37 0.088 -1.839 2.390 1.00 15.00 H new ATOM 0 HE21 GLN A 37 -1.860 -3.952 4.454 1.00 15.00 H new ATOM 0 HE22 GLN A 37 -1.812 -5.360 3.388 1.00 15.00 H new ATOM 464 N TRP A 38 2.493 -1.225 4.655 1.00 15.00 N ATOM 465 CA TRP A 38 3.853 -1.405 4.134 1.00 15.00 C ATOM 466 C TRP A 38 3.926 -2.530 3.086 1.00 15.00 C ATOM 467 O TRP A 38 4.945 -2.781 2.460 1.00 15.00 O ATOM 468 CB TRP A 38 4.811 -1.654 5.282 1.00 15.00 C ATOM 469 CG TRP A 38 5.374 -0.388 5.859 1.00 15.00 C ATOM 470 CD1 TRP A 38 5.126 0.160 7.082 1.00 15.00 C ATOM 471 CD2 TRP A 38 6.237 0.523 5.198 1.00 15.00 C ATOM 472 NE1 TRP A 38 5.884 1.283 7.259 1.00 15.00 N ATOM 473 CE2 TRP A 38 6.557 1.532 6.104 1.00 15.00 C ATOM 474 CE3 TRP A 38 6.801 0.572 3.934 1.00 15.00 C ATOM 475 CZ2 TRP A 38 7.413 2.548 5.765 1.00 15.00 C ATOM 476 CZ3 TRP A 38 7.608 1.576 3.596 1.00 15.00 C ATOM 477 CH2 TRP A 38 7.914 2.545 4.497 1.00 15.00 C ATOM 0 H TRP A 38 2.372 -1.643 5.577 1.00 15.00 H new ATOM 0 HA TRP A 38 4.146 -0.489 3.622 1.00 15.00 H new ATOM 0 HB2 TRP A 38 4.294 -2.206 6.067 1.00 15.00 H new ATOM 0 HB3 TRP A 38 5.630 -2.285 4.935 1.00 15.00 H new ATOM 0 HD1 TRP A 38 4.430 -0.236 7.807 1.00 15.00 H new ATOM 0 HE1 TRP A 38 5.936 1.840 8.112 1.00 15.00 H new ATOM 0 HE3 TRP A 38 6.585 -0.208 3.219 1.00 15.00 H new ATOM 0 HZ2 TRP A 38 7.679 3.319 6.473 1.00 15.00 H new ATOM 0 HZ3 TRP A 38 8.022 1.620 2.599 1.00 15.00 H new ATOM 0 HH2 TRP A 38 8.578 3.342 4.198 1.00 15.00 H new ATOM 488 N GLU A 39 2.826 -3.210 2.973 1.00 15.00 N ATOM 489 CA GLU A 39 2.708 -4.613 2.600 1.00 15.00 C ATOM 490 C GLU A 39 2.369 -4.762 1.118 1.00 15.00 C ATOM 491 O GLU A 39 2.231 -3.770 0.420 1.00 15.00 O ATOM 492 CB GLU A 39 1.669 -5.308 3.488 1.00 15.00 C ATOM 493 CG GLU A 39 1.611 -6.816 3.314 1.00 15.00 C ATOM 494 CD GLU A 39 0.722 -7.479 4.339 1.00 15.00 C ATOM 495 OE1 GLU A 39 -0.508 -7.511 4.139 1.00 15.00 O ATOM 496 OE2 GLU A 39 1.253 -7.970 5.359 1.00 15.00 O1- ATOM 0 H GLU A 39 1.917 -2.782 3.148 1.00 15.00 H new ATOM 0 HA GLU A 39 3.671 -5.098 2.759 1.00 15.00 H new ATOM 0 HB2 GLU A 39 1.890 -5.082 4.531 1.00 15.00 H new ATOM 0 HB3 GLU A 39 0.686 -4.890 3.272 1.00 15.00 H new ATOM 0 HG2 GLU A 39 1.246 -7.050 2.314 1.00 15.00 H new ATOM 0 HG3 GLU A 39 2.618 -7.227 3.390 1.00 15.00 H new ATOM 503 N ARG A 40 2.578 -5.943 0.575 1.00 15.00 N ATOM 504 CA ARG A 40 1.832 -6.325 -0.623 1.00 15.00 C ATOM 505 C ARG A 40 0.965 -7.546 -0.330 1.00 15.00 C ATOM 506 O ARG A 40 1.466 -8.619 0.004 1.00 15.00 O ATOM 507 CB ARG A 40 2.765 -6.608 -1.807 1.00 15.00 C ATOM 508 CG ARG A 40 2.023 -7.011 -3.073 1.00 15.00 C ATOM 509 CD ARG A 40 2.865 -7.909 -3.967 1.00 15.00 C ATOM 510 NE ARG A 40 3.963 -7.200 -4.621 1.00 15.00 N ATOM 511 CZ ARG A 40 4.999 -7.817 -5.187 1.00 15.00 C ATOM 512 NH1 ARG A 40 5.108 -9.138 -5.093 1.00 15.00 N1+ ATOM 513 NH2 ARG A 40 5.927 -7.117 -5.831 1.00 15.00 N ATOM 0 H ARG A 40 3.235 -6.641 0.924 1.00 15.00 H new ATOM 0 HA ARG A 40 1.194 -5.486 -0.901 1.00 15.00 H new ATOM 0 HB2 ARG A 40 3.362 -5.719 -2.011 1.00 15.00 H new ATOM 0 HB3 ARG A 40 3.459 -7.402 -1.532 1.00 15.00 H new ATOM 0 HG2 ARG A 40 1.102 -7.528 -2.804 1.00 15.00 H new ATOM 0 HG3 ARG A 40 1.736 -6.116 -3.625 1.00 15.00 H new ATOM 0 HD2 ARG A 40 3.272 -8.726 -3.371 1.00 15.00 H new ATOM 0 HD3 ARG A 40 2.225 -8.357 -4.728 1.00 15.00 H new ATOM 0 HE ARG A 40 3.935 -6.181 -4.645 1.00 15.00 H new ATOM 0 HH11 ARG A 40 4.401 -9.674 -4.590 1.00 15.00 H new ATOM 0 HH12 ARG A 40 5.899 -9.616 -5.524 1.00 15.00 H new ATOM 0 HH21 ARG A 40 5.848 -6.102 -5.894 1.00 15.00 H new ATOM 0 HH22 ARG A 40 6.718 -7.595 -6.263 1.00 15.00 H new ATOM 527 N PRO A 41 -0.361 -7.384 -0.484 1.00 15.00 N ATOM 528 CA PRO A 41 -1.349 -8.428 -0.173 1.00 15.00 C ATOM 529 C PRO A 41 -1.355 -9.554 -1.204 1.00 15.00 C ATOM 530 O PRO A 41 -2.005 -10.582 -1.017 1.00 15.00 O ATOM 531 CB PRO A 41 -2.676 -7.662 -0.222 1.00 15.00 C ATOM 532 CG PRO A 41 -2.424 -6.600 -1.231 1.00 15.00 C ATOM 533 CD PRO A 41 -1.012 -6.153 -0.981 1.00 15.00 C ATOM 0 HA PRO A 41 -1.144 -8.917 0.779 1.00 15.00 H new ATOM 0 HB2 PRO A 41 -3.502 -8.309 -0.517 1.00 15.00 H new ATOM 0 HB3 PRO A 41 -2.933 -7.240 0.750 1.00 15.00 H new ATOM 0 HG2 PRO A 41 -2.543 -6.983 -2.245 1.00 15.00 H new ATOM 0 HG3 PRO A 41 -3.126 -5.773 -1.118 1.00 15.00 H new ATOM 0 HD2 PRO A 41 -0.538 -5.784 -1.890 1.00 15.00 H new ATOM 0 HD3 PRO A 41 -0.967 -5.347 -0.248 1.00 15.00 H new ATOM 607 N PRO B 177 -2.343 9.763 1.068 1.00 15.00 N ATOM 608 CA PRO B 177 -1.487 8.579 1.073 1.00 15.00 C ATOM 609 C PRO B 177 -0.484 8.518 -0.072 1.00 15.00 C ATOM 610 O PRO B 177 -0.885 8.369 -1.221 1.00 15.00 O ATOM 611 CB PRO B 177 -2.457 7.412 0.872 1.00 15.00 C ATOM 612 CG PRO B 177 -3.778 7.996 0.482 1.00 15.00 C ATOM 613 CD PRO B 177 -3.655 9.487 0.449 1.00 15.00 C ATOM 0 HA PRO B 177 -0.904 8.571 1.994 1.00 15.00 H new ATOM 0 HB2 PRO B 177 -2.091 6.737 0.098 1.00 15.00 H new ATOM 0 HB3 PRO B 177 -2.550 6.827 1.787 1.00 15.00 H new ATOM 0 HG2 PRO B 177 -4.083 7.621 -0.495 1.00 15.00 H new ATOM 0 HG3 PRO B 177 -4.548 7.696 1.193 1.00 15.00 H new ATOM 0 HD2 PRO B 177 -3.700 9.867 -0.572 1.00 15.00 H new ATOM 0 HD3 PRO B 177 -4.464 9.964 1.003 1.00 15.00 H new ATOM 621 N GLU B 178 0.796 8.753 0.226 1.00 15.00 N ATOM 622 CA GLU B 178 1.896 8.154 -0.540 1.00 15.00 C ATOM 623 C GLU B 178 3.108 7.976 0.380 1.00 15.00 C ATOM 624 O GLU B 178 3.226 8.710 1.365 1.00 15.00 O ATOM 625 CB GLU B 178 2.266 8.957 -1.812 1.00 15.00 C ATOM 626 CG GLU B 178 2.671 8.128 -3.008 1.00 15.00 C ATOM 627 CD GLU B 178 3.324 8.964 -4.096 1.00 15.00 C ATOM 628 OE1 GLU B 178 4.129 9.855 -3.764 1.00 15.00 O ATOM 629 OE2 GLU B 178 3.047 8.725 -5.291 1.00 15.00 O1- ATOM 0 H GLU B 178 1.098 9.354 0.993 1.00 15.00 H new ATOM 0 HA GLU B 178 1.559 7.182 -0.901 1.00 15.00 H new ATOM 0 HB2 GLU B 178 1.413 9.575 -2.092 1.00 15.00 H new ATOM 0 HB3 GLU B 178 3.084 9.635 -1.568 1.00 15.00 H new ATOM 0 HG2 GLU B 178 3.362 7.348 -2.689 1.00 15.00 H new ATOM 0 HG3 GLU B 178 1.792 7.629 -3.415 1.00 15.00 H new ATOM 653 N PRO B 180 5.166 5.634 2.727 1.00 15.00 N ATOM 654 CA PRO B 180 5.109 5.417 4.184 1.00 15.00 C ATOM 655 C PRO B 180 6.438 5.670 4.940 1.00 15.00 C ATOM 656 O PRO B 180 6.376 6.041 6.113 1.00 15.00 O ATOM 657 CB PRO B 180 4.819 3.914 4.363 1.00 15.00 C ATOM 658 CG PRO B 180 5.050 3.281 3.035 1.00 15.00 C ATOM 659 CD PRO B 180 5.171 4.363 1.994 1.00 15.00 C ATOM 0 HA PRO B 180 4.370 6.111 4.585 1.00 15.00 H new ATOM 0 HB2 PRO B 180 5.473 3.480 5.119 1.00 15.00 H new ATOM 0 HB3 PRO B 180 3.794 3.753 4.697 1.00 15.00 H new ATOM 0 HG2 PRO B 180 5.957 2.677 3.058 1.00 15.00 H new ATOM 0 HG3 PRO B 180 4.227 2.611 2.788 1.00 15.00 H new ATOM 0 HD2 PRO B 180 6.089 4.249 1.418 1.00 15.00 H new ATOM 0 HD3 PRO B 180 4.343 4.318 1.286 1.00 15.00 H new ATOM 667 N PRO B 181 7.657 5.435 4.320 1.00 15.00 N ATOM 668 CA PRO B 181 8.867 5.082 5.078 1.00 15.00 C ATOM 669 C PRO B 181 9.089 5.956 6.317 1.00 15.00 C ATOM 670 O PRO B 181 8.891 7.172 6.257 1.00 15.00 O ATOM 671 CB PRO B 181 9.999 5.295 4.079 1.00 15.00 C ATOM 672 CG PRO B 181 9.373 4.975 2.783 1.00 15.00 C ATOM 673 CD PRO B 181 7.983 5.527 2.876 1.00 15.00 C ATOM 0 HA PRO B 181 8.798 4.065 5.465 1.00 15.00 H new ATOM 0 HB2 PRO B 181 10.370 6.320 4.104 1.00 15.00 H new ATOM 0 HB3 PRO B 181 10.847 4.643 4.288 1.00 15.00 H new ATOM 0 HG2 PRO B 181 9.922 5.427 1.957 1.00 15.00 H new ATOM 0 HG3 PRO B 181 9.359 3.900 2.606 1.00 15.00 H new ATOM 0 HD2 PRO B 181 7.938 6.557 2.521 1.00 15.00 H new ATOM 0 HD3 PRO B 181 7.283 4.950 2.271 1.00 15.00 H new