USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 245 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 12 MET CE :methyl 174:sc= 0 (180deg=-0.0177) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0191 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 GLN : amide:sc= -3.53! K(o=-3.5!,f=-1.6) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 27 ASN : amide:sc= -2.02! K(o=-2!,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 3.657 -3.540 8.280 1.00 0.00 N ATOM 33 CA ASP A 3 4.743 -2.816 7.565 1.00 0.00 C ATOM 34 C ASP A 3 5.603 -3.831 6.812 1.00 0.00 C ATOM 35 O ASP A 3 6.140 -3.548 5.759 1.00 0.00 O ATOM 36 CB ASP A 3 5.607 -2.056 8.574 1.00 0.00 C ATOM 37 CG ASP A 3 6.319 -3.055 9.487 1.00 0.00 C ATOM 38 OD1 ASP A 3 5.827 -4.163 9.619 1.00 0.00 O ATOM 39 OD2 ASP A 3 7.346 -2.695 10.039 1.00 0.00 O ATOM 0 HA ASP A 3 4.311 -2.105 6.861 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.338 -1.439 8.052 1.00 0.00 H new ATOM 0 HB3 ASP A 3 4.987 -1.383 9.166 1.00 0.00 H new ATOM 44 N GLU A 4 5.731 -5.017 7.342 1.00 0.00 N ATOM 45 CA GLU A 4 6.543 -6.057 6.651 1.00 0.00 C ATOM 46 C GLU A 4 5.711 -6.669 5.525 1.00 0.00 C ATOM 47 O GLU A 4 6.106 -6.671 4.376 1.00 0.00 O ATOM 48 CB GLU A 4 6.931 -7.150 7.649 1.00 0.00 C ATOM 49 CG GLU A 4 8.039 -8.018 7.051 1.00 0.00 C ATOM 50 CD GLU A 4 9.339 -7.215 6.987 1.00 0.00 C ATOM 51 OE1 GLU A 4 9.479 -6.290 7.770 1.00 0.00 O ATOM 52 OE2 GLU A 4 10.172 -7.538 6.157 1.00 0.00 O ATOM 0 H GLU A 4 5.308 -5.310 8.223 1.00 0.00 H new ATOM 0 HA GLU A 4 7.447 -5.607 6.241 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.270 -6.701 8.582 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.063 -7.764 7.888 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.181 -8.913 7.657 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.756 -8.351 6.053 1.00 0.00 H new ATOM 59 N ASP A 5 4.557 -7.184 5.846 1.00 0.00 N ATOM 60 CA ASP A 5 3.690 -7.787 4.796 1.00 0.00 C ATOM 61 C ASP A 5 3.273 -6.700 3.803 1.00 0.00 C ATOM 62 O ASP A 5 3.213 -6.924 2.610 1.00 0.00 O ATOM 63 CB ASP A 5 2.441 -8.385 5.448 1.00 0.00 C ATOM 64 CG ASP A 5 2.819 -9.660 6.205 1.00 0.00 C ATOM 65 OD1 ASP A 5 3.940 -10.114 6.038 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.983 -10.159 6.940 1.00 0.00 O ATOM 0 H ASP A 5 4.176 -7.213 6.792 1.00 0.00 H new ATOM 0 HA ASP A 5 4.238 -8.571 4.274 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.994 -7.663 6.131 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.693 -8.609 4.687 1.00 0.00 H new ATOM 71 N PHE A 6 2.987 -5.523 4.288 1.00 0.00 N ATOM 72 CA PHE A 6 2.580 -4.417 3.378 1.00 0.00 C ATOM 73 C PHE A 6 3.694 -4.141 2.363 1.00 0.00 C ATOM 74 O PHE A 6 3.496 -4.234 1.169 1.00 0.00 O ATOM 75 CB PHE A 6 2.328 -3.154 4.203 1.00 0.00 C ATOM 76 CG PHE A 6 1.958 -2.014 3.283 1.00 0.00 C ATOM 77 CD1 PHE A 6 2.961 -1.256 2.668 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.611 -1.715 3.046 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.618 -0.200 1.815 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.267 -0.659 2.194 1.00 0.00 C ATOM 81 CZ PHE A 6 1.271 0.098 1.578 1.00 0.00 C ATOM 0 H PHE A 6 3.018 -5.280 5.278 1.00 0.00 H new ATOM 0 HA PHE A 6 1.672 -4.703 2.848 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.527 -3.330 4.921 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.219 -2.898 4.776 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.000 -1.486 2.852 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.163 -2.299 3.521 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.392 0.384 1.340 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.772 -0.428 2.012 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.006 0.912 0.920 1.00 0.00 H new ATOM 91 N ARG A 7 4.861 -3.797 2.831 1.00 0.00 N ATOM 92 CA ARG A 7 5.980 -3.487 1.898 1.00 0.00 C ATOM 93 C ARG A 7 6.138 -4.618 0.876 1.00 0.00 C ATOM 94 O ARG A 7 6.450 -4.387 -0.276 1.00 0.00 O ATOM 95 CB ARG A 7 7.278 -3.336 2.698 1.00 0.00 C ATOM 96 CG ARG A 7 8.377 -2.779 1.792 1.00 0.00 C ATOM 97 CD ARG A 7 9.670 -2.627 2.593 1.00 0.00 C ATOM 98 NE ARG A 7 10.237 -1.268 2.363 1.00 0.00 N ATOM 99 CZ ARG A 7 10.419 -0.832 1.146 1.00 0.00 C ATOM 100 NH1 ARG A 7 10.099 -1.582 0.128 1.00 0.00 N ATOM 101 NH2 ARG A 7 10.920 0.356 0.949 1.00 0.00 N ATOM 0 H ARG A 7 5.089 -3.717 3.822 1.00 0.00 H new ATOM 0 HA ARG A 7 5.762 -2.558 1.370 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.119 -2.670 3.546 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.581 -4.301 3.104 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.538 -3.446 0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.073 -1.815 1.385 1.00 0.00 H new ATOM 0 HD2 ARG A 7 9.473 -2.776 3.655 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.389 -3.389 2.292 1.00 0.00 H new ATOM 0 HE ARG A 7 10.483 -0.678 3.158 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.706 -2.511 0.282 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.242 -1.240 -0.822 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.169 0.943 1.745 1.00 0.00 H new ATOM 0 HH22 ARG A 7 11.063 0.698 -0.001 1.00 0.00 H new ATOM 115 N ALA A 8 5.935 -5.838 1.289 1.00 0.00 N ATOM 116 CA ALA A 8 6.071 -6.981 0.342 1.00 0.00 C ATOM 117 C ALA A 8 4.971 -6.923 -0.725 1.00 0.00 C ATOM 118 O ALA A 8 5.140 -7.405 -1.827 1.00 0.00 O ATOM 119 CB ALA A 8 5.943 -8.294 1.119 1.00 0.00 C ATOM 0 H ALA A 8 5.680 -6.094 2.243 1.00 0.00 H new ATOM 0 HA ALA A 8 7.044 -6.923 -0.146 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.042 -9.134 0.432 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.728 -8.348 1.874 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.968 -8.335 1.605 1.00 0.00 H new ATOM 125 N VAL A 9 3.838 -6.365 -0.399 1.00 0.00 N ATOM 126 CA VAL A 9 2.725 -6.307 -1.393 1.00 0.00 C ATOM 127 C VAL A 9 3.014 -5.278 -2.493 1.00 0.00 C ATOM 128 O VAL A 9 2.876 -5.566 -3.665 1.00 0.00 O ATOM 129 CB VAL A 9 1.426 -5.923 -0.680 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.330 -5.681 -1.718 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.001 -7.060 0.253 1.00 0.00 C ATOM 0 H VAL A 9 3.633 -5.948 0.509 1.00 0.00 H new ATOM 0 HA VAL A 9 2.630 -7.290 -1.854 1.00 0.00 H new ATOM 0 HB VAL A 9 1.585 -5.015 -0.098 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.596 -5.407 -1.212 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.632 -4.873 -2.384 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.172 -6.590 -2.298 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.076 -6.787 0.761 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.841 -7.968 -0.329 1.00 0.00 H new ATOM 0 HG23 VAL A 9 1.783 -7.236 0.992 1.00 0.00 H new ATOM 161 N GLY A 11 5.942 -3.338 -2.463 1.00 0.00 N ATOM 162 CA GLY A 11 7.413 -3.147 -2.586 1.00 0.00 C ATOM 163 C GLY A 11 7.797 -1.751 -2.093 1.00 0.00 C ATOM 164 O GLY A 11 8.838 -1.226 -2.437 1.00 0.00 O ATOM 0 HA2 GLY A 11 7.937 -3.905 -2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.720 -3.273 -3.624 1.00 0.00 H new ATOM 168 N MET A 12 6.971 -1.146 -1.286 1.00 0.00 N ATOM 169 CA MET A 12 7.294 0.214 -0.773 1.00 0.00 C ATOM 170 C MET A 12 6.639 0.411 0.597 1.00 0.00 C ATOM 171 O MET A 12 5.680 -0.254 0.938 1.00 0.00 O ATOM 172 CB MET A 12 6.769 1.270 -1.748 1.00 0.00 C ATOM 173 CG MET A 12 5.350 0.901 -2.184 1.00 0.00 C ATOM 174 SD MET A 12 4.731 2.147 -3.343 1.00 0.00 S ATOM 175 CE MET A 12 5.462 1.447 -4.842 1.00 0.00 C ATOM 0 H MET A 12 6.086 -1.535 -0.960 1.00 0.00 H new ATOM 0 HA MET A 12 8.375 0.318 -0.678 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.772 2.251 -1.274 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.423 1.335 -2.618 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.347 -0.082 -2.655 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.695 0.840 -1.315 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.116 2.007 -5.711 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.548 1.509 -4.780 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.163 0.403 -4.940 1.00 0.00 H new ATOM 185 N THR A 13 7.151 1.317 1.384 1.00 0.00 N ATOM 186 CA THR A 13 6.562 1.552 2.734 1.00 0.00 C ATOM 187 C THR A 13 5.236 2.302 2.591 1.00 0.00 C ATOM 188 O THR A 13 5.001 2.986 1.614 1.00 0.00 O ATOM 189 CB THR A 13 7.528 2.392 3.570 1.00 0.00 C ATOM 190 OG1 THR A 13 8.012 3.472 2.786 1.00 0.00 O ATOM 191 CG2 THR A 13 8.702 1.524 4.028 1.00 0.00 C ATOM 0 H THR A 13 7.951 1.905 1.151 1.00 0.00 H new ATOM 0 HA THR A 13 6.388 0.594 3.225 1.00 0.00 H new ATOM 0 HB THR A 13 7.007 2.781 4.445 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.630 4.013 3.320 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.389 2.126 4.624 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.329 0.696 4.631 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.226 1.131 3.157 1.00 0.00 H new ATOM 199 N ARG A 14 4.369 2.184 3.558 1.00 0.00 N ATOM 200 CA ARG A 14 3.063 2.898 3.480 1.00 0.00 C ATOM 201 C ARG A 14 3.311 4.393 3.254 1.00 0.00 C ATOM 202 O ARG A 14 2.502 5.081 2.665 1.00 0.00 O ATOM 203 CB ARG A 14 2.288 2.701 4.786 1.00 0.00 C ATOM 204 CG ARG A 14 1.955 1.218 4.967 1.00 0.00 C ATOM 205 CD ARG A 14 0.895 1.066 6.065 1.00 0.00 C ATOM 206 NE ARG A 14 -0.415 1.553 5.544 1.00 0.00 N ATOM 207 CZ ARG A 14 -1.521 1.299 6.195 1.00 0.00 C ATOM 208 NH1 ARG A 14 -1.489 0.590 7.292 1.00 0.00 N ATOM 209 NH2 ARG A 14 -2.658 1.759 5.750 1.00 0.00 N ATOM 0 H ARG A 14 4.508 1.624 4.399 1.00 0.00 H new ATOM 0 HA ARG A 14 2.481 2.495 2.651 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.880 3.057 5.629 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.371 3.290 4.769 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.587 0.799 4.030 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.854 0.662 5.234 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.815 0.022 6.369 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.184 1.635 6.949 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.449 2.087 4.676 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.600 0.233 7.643 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.353 0.393 7.798 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.684 2.316 4.896 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.521 1.562 6.256 1.00 0.00 H new ATOM 223 N SER A 15 4.424 4.901 3.714 1.00 0.00 N ATOM 224 CA SER A 15 4.702 6.355 3.532 1.00 0.00 C ATOM 225 C SER A 15 4.765 6.664 2.036 1.00 0.00 C ATOM 226 O SER A 15 4.140 7.588 1.555 1.00 0.00 O ATOM 227 CB SER A 15 6.037 6.712 4.186 1.00 0.00 C ATOM 228 OG SER A 15 6.199 8.125 4.177 1.00 0.00 O ATOM 0 H SER A 15 5.148 4.376 4.205 1.00 0.00 H new ATOM 0 HA SER A 15 3.910 6.941 3.998 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.066 6.337 5.209 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.858 6.236 3.649 1.00 0.00 H new ATOM 0 HG SER A 15 7.053 8.359 4.597 1.00 0.00 H new ATOM 234 N ALA A 16 5.509 5.890 1.296 1.00 0.00 N ATOM 235 CA ALA A 16 5.618 6.138 -0.168 1.00 0.00 C ATOM 236 C ALA A 16 4.298 5.751 -0.838 1.00 0.00 C ATOM 237 O ALA A 16 3.796 6.449 -1.697 1.00 0.00 O ATOM 238 CB ALA A 16 6.752 5.292 -0.746 1.00 0.00 C ATOM 0 H ALA A 16 6.047 5.096 1.643 1.00 0.00 H new ATOM 0 HA ALA A 16 5.828 7.192 -0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.832 5.474 -1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.690 5.562 -0.262 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.544 4.236 -0.571 1.00 0.00 H new ATOM 244 N PHE A 17 3.728 4.643 -0.446 1.00 0.00 N ATOM 245 CA PHE A 17 2.440 4.210 -1.057 1.00 0.00 C ATOM 246 C PHE A 17 1.389 5.301 -0.840 1.00 0.00 C ATOM 247 O PHE A 17 0.573 5.569 -1.697 1.00 0.00 O ATOM 248 CB PHE A 17 1.972 2.910 -0.398 1.00 0.00 C ATOM 249 CG PHE A 17 0.855 2.305 -1.216 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.132 1.729 -2.462 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.457 2.318 -0.728 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.097 1.169 -3.221 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.492 1.758 -1.487 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.215 1.182 -2.733 1.00 0.00 C ATOM 0 H PHE A 17 4.099 4.020 0.271 1.00 0.00 H new ATOM 0 HA PHE A 17 2.579 4.042 -2.125 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.803 2.209 -0.322 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.628 3.108 0.617 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.144 1.717 -2.838 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.671 2.760 0.234 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.311 0.727 -4.183 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.504 1.770 -1.111 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.013 0.748 -3.317 1.00 0.00 H new ATOM 264 N ALA A 18 1.408 5.936 0.301 1.00 0.00 N ATOM 265 CA ALA A 18 0.415 7.013 0.568 1.00 0.00 C ATOM 266 C ALA A 18 0.539 8.093 -0.509 1.00 0.00 C ATOM 267 O ALA A 18 -0.338 8.915 -0.683 1.00 0.00 O ATOM 268 CB ALA A 18 0.693 7.631 1.940 1.00 0.00 C ATOM 0 H ALA A 18 2.067 5.755 1.058 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.591 6.595 0.553 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.033 8.420 2.138 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.612 6.862 2.709 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.698 8.052 1.953 1.00 0.00 H new ATOM 274 N ASN A 19 1.628 8.099 -1.229 1.00 0.00 N ATOM 275 CA ASN A 19 1.818 9.123 -2.296 1.00 0.00 C ATOM 276 C ASN A 19 0.693 9.023 -3.334 1.00 0.00 C ATOM 277 O ASN A 19 0.248 10.015 -3.875 1.00 0.00 O ATOM 278 CB ASN A 19 3.164 8.886 -2.986 1.00 0.00 C ATOM 279 CG ASN A 19 3.460 10.044 -3.940 1.00 0.00 C ATOM 280 OD1 ASN A 19 3.348 9.901 -5.141 1.00 0.00 O ATOM 281 ND2 ASN A 19 3.836 11.194 -3.454 1.00 0.00 N ATOM 0 H ASN A 19 2.397 7.437 -1.124 1.00 0.00 H new ATOM 0 HA ASN A 19 1.798 10.115 -1.845 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.956 8.802 -2.242 1.00 0.00 H new ATOM 0 HB3 ASN A 19 3.142 7.945 -3.535 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.036 11.972 -4.082 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.930 11.315 -2.446 1.00 0.00 H new ATOM 288 N LEU A 20 0.238 7.832 -3.624 1.00 0.00 N ATOM 289 CA LEU A 20 -0.861 7.669 -4.627 1.00 0.00 C ATOM 290 C LEU A 20 -2.123 8.394 -4.144 1.00 0.00 C ATOM 291 O LEU A 20 -2.344 8.537 -2.960 1.00 0.00 O ATOM 292 CB LEU A 20 -1.175 6.181 -4.791 1.00 0.00 C ATOM 293 CG LEU A 20 0.105 5.416 -5.130 1.00 0.00 C ATOM 294 CD1 LEU A 20 -0.226 3.933 -5.308 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.698 5.963 -6.431 1.00 0.00 C ATOM 0 H LEU A 20 0.579 6.964 -3.211 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.542 8.093 -5.579 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.612 5.789 -3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.913 6.041 -5.580 1.00 0.00 H new ATOM 0 HG LEU A 20 0.827 5.537 -4.323 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.684 3.384 -5.550 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.651 3.542 -4.384 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.947 3.816 -6.117 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.610 5.418 -6.673 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.023 5.840 -7.239 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.929 7.021 -6.309 1.00 0.00 H new ATOM 307 N PRO A 21 -2.951 8.844 -5.056 1.00 0.00 N ATOM 308 CA PRO A 21 -4.214 9.558 -4.709 1.00 0.00 C ATOM 309 C PRO A 21 -4.947 8.898 -3.535 1.00 0.00 C ATOM 310 O PRO A 21 -4.935 7.693 -3.378 1.00 0.00 O ATOM 311 CB PRO A 21 -5.033 9.468 -5.997 1.00 0.00 C ATOM 312 CG PRO A 21 -4.010 9.505 -7.082 1.00 0.00 C ATOM 313 CD PRO A 21 -2.798 8.740 -6.540 1.00 0.00 C ATOM 0 HA PRO A 21 -4.037 10.583 -4.382 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.619 8.550 -6.033 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.735 10.298 -6.082 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.389 9.042 -7.993 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.744 10.532 -7.333 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.799 7.702 -6.871 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.861 9.182 -6.878 1.00 0.00 H new ATOM 321 N LEU A 22 -5.567 9.688 -2.705 1.00 0.00 N ATOM 322 CA LEU A 22 -6.281 9.136 -1.515 1.00 0.00 C ATOM 323 C LEU A 22 -7.363 8.137 -1.944 1.00 0.00 C ATOM 324 O LEU A 22 -7.590 7.140 -1.286 1.00 0.00 O ATOM 325 CB LEU A 22 -6.930 10.289 -0.747 1.00 0.00 C ATOM 326 CG LEU A 22 -7.548 9.763 0.550 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.438 9.299 1.495 1.00 0.00 C ATOM 328 CD2 LEU A 22 -8.351 10.882 1.218 1.00 0.00 C ATOM 0 H LEU A 22 -5.611 10.703 -2.799 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.563 8.616 -0.882 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.186 11.053 -0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.697 10.761 -1.361 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.206 8.924 0.325 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.879 8.925 2.419 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.864 8.504 1.019 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.779 10.137 1.722 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.793 10.511 2.143 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.691 11.720 1.442 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.142 11.214 0.545 1.00 0.00 H new ATOM 340 N TRP A 23 -8.047 8.402 -3.021 1.00 0.00 N ATOM 341 CA TRP A 23 -9.125 7.471 -3.468 1.00 0.00 C ATOM 342 C TRP A 23 -8.525 6.264 -4.198 1.00 0.00 C ATOM 343 O TRP A 23 -9.065 5.177 -4.163 1.00 0.00 O ATOM 344 CB TRP A 23 -10.076 8.215 -4.409 1.00 0.00 C ATOM 345 CG TRP A 23 -9.364 8.539 -5.682 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.821 9.741 -5.985 1.00 0.00 C ATOM 347 CD2 TRP A 23 -9.112 7.676 -6.828 1.00 0.00 C ATOM 348 NE1 TRP A 23 -8.250 9.670 -7.242 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.404 8.417 -7.803 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.425 6.335 -7.113 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -8.019 7.847 -9.017 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -9.040 5.758 -8.334 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.339 6.513 -9.285 1.00 0.00 C ATOM 0 H TRP A 23 -7.908 9.222 -3.612 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.669 7.115 -2.593 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.953 7.602 -4.616 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.431 9.130 -3.935 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.832 10.613 -5.349 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.773 10.447 -7.699 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.965 5.745 -6.388 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.477 8.433 -9.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.285 4.727 -8.542 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.047 6.065 -10.223 1.00 0.00 H new ATOM 364 N ARG A 24 -7.423 6.447 -4.871 1.00 0.00 N ATOM 365 CA ARG A 24 -6.810 5.314 -5.627 1.00 0.00 C ATOM 366 C ARG A 24 -6.221 4.278 -4.664 1.00 0.00 C ATOM 367 O ARG A 24 -6.445 3.093 -4.809 1.00 0.00 O ATOM 368 CB ARG A 24 -5.696 5.848 -6.527 1.00 0.00 C ATOM 369 CG ARG A 24 -5.144 4.702 -7.380 1.00 0.00 C ATOM 370 CD ARG A 24 -4.077 5.241 -8.333 1.00 0.00 C ATOM 371 NE ARG A 24 -2.744 4.702 -7.946 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.750 4.758 -8.789 1.00 0.00 C ATOM 373 NH1 ARG A 24 -1.935 5.253 -9.982 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.574 4.311 -8.442 1.00 0.00 N ATOM 0 H ARG A 24 -6.919 7.332 -4.931 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.585 4.838 -6.228 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.079 6.642 -7.168 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.900 6.283 -5.922 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.717 3.931 -6.739 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -5.950 4.236 -7.946 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.313 4.955 -9.358 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.063 6.330 -8.301 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.608 4.290 -7.023 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.856 5.596 -10.255 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.158 5.297 -10.642 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.432 3.918 -7.512 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.203 4.355 -9.101 1.00 0.00 H new ATOM 388 N GLN A 25 -5.457 4.705 -3.696 1.00 0.00 N ATOM 389 CA GLN A 25 -4.849 3.725 -2.747 1.00 0.00 C ATOM 390 C GLN A 25 -5.921 2.752 -2.248 1.00 0.00 C ATOM 391 O GLN A 25 -5.680 1.569 -2.117 1.00 0.00 O ATOM 392 CB GLN A 25 -4.224 4.467 -1.567 1.00 0.00 C ATOM 393 CG GLN A 25 -5.248 5.451 -0.985 1.00 0.00 C ATOM 394 CD GLN A 25 -4.599 6.247 0.148 1.00 0.00 C ATOM 395 OE1 GLN A 25 -3.879 7.196 -0.095 1.00 0.00 O ATOM 396 NE2 GLN A 25 -4.824 5.896 1.383 1.00 0.00 N ATOM 0 H GLN A 25 -5.228 5.683 -3.520 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.072 3.161 -3.263 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.909 3.757 -0.802 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.332 5.003 -1.891 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.602 6.127 -1.763 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.118 4.910 -0.613 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -5.428 5.100 1.585 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -4.396 6.418 2.148 1.00 0.00 H new ATOM 405 N GLN A 26 -7.108 3.229 -1.976 1.00 0.00 N ATOM 406 CA GLN A 26 -8.187 2.300 -1.530 1.00 0.00 C ATOM 407 C GLN A 26 -8.545 1.376 -2.694 1.00 0.00 C ATOM 408 O GLN A 26 -8.802 0.202 -2.519 1.00 0.00 O ATOM 409 CB GLN A 26 -9.427 3.097 -1.115 1.00 0.00 C ATOM 410 CG GLN A 26 -9.129 3.883 0.163 1.00 0.00 C ATOM 411 CD GLN A 26 -10.365 4.692 0.566 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.266 4.886 -0.227 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.447 5.175 1.777 1.00 0.00 N ATOM 0 H GLN A 26 -7.375 4.211 -2.043 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.840 1.718 -0.676 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.717 3.779 -1.914 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.267 2.422 -0.951 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.851 3.200 0.966 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.281 4.549 0.003 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.692 5.013 2.443 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.266 5.714 2.057 1.00 0.00 H new ATOM 422 N ASN A 27 -8.552 1.904 -3.887 1.00 0.00 N ATOM 423 CA ASN A 27 -8.884 1.074 -5.077 1.00 0.00 C ATOM 424 C ASN A 27 -7.860 -0.059 -5.212 1.00 0.00 C ATOM 425 O ASN A 27 -8.212 -1.214 -5.340 1.00 0.00 O ATOM 426 CB ASN A 27 -8.838 1.953 -6.331 1.00 0.00 C ATOM 427 CG ASN A 27 -9.371 1.169 -7.532 1.00 0.00 C ATOM 428 OD1 ASN A 27 -9.489 1.704 -8.617 1.00 0.00 O ATOM 429 ND2 ASN A 27 -9.698 -0.087 -7.386 1.00 0.00 N ATOM 0 H ASN A 27 -8.340 2.881 -4.089 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.881 0.649 -4.961 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.435 2.852 -6.178 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.815 2.278 -6.522 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.052 -0.618 -8.182 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.599 -0.537 -6.476 1.00 0.00 H new ATOM 436 N LEU A 28 -6.596 0.268 -5.191 1.00 0.00 N ATOM 437 CA LEU A 28 -5.547 -0.783 -5.325 1.00 0.00 C ATOM 438 C LEU A 28 -5.515 -1.665 -4.072 1.00 0.00 C ATOM 439 O LEU A 28 -5.180 -2.831 -4.134 1.00 0.00 O ATOM 440 CB LEU A 28 -4.178 -0.118 -5.485 1.00 0.00 C ATOM 441 CG LEU A 28 -4.212 0.888 -6.637 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.807 1.454 -6.853 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.678 0.186 -7.914 1.00 0.00 C ATOM 0 H LEU A 28 -6.244 1.220 -5.087 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.777 -1.395 -6.197 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.900 0.387 -4.560 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.418 -0.875 -5.676 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.901 1.697 -6.395 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.826 2.172 -7.673 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.471 1.952 -5.943 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.121 0.642 -7.097 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.702 0.903 -8.735 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.988 -0.622 -8.158 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.676 -0.224 -7.760 1.00 0.00 H new ATOM 455 N ARG A 29 -5.835 -1.116 -2.931 1.00 0.00 N ATOM 456 CA ARG A 29 -5.795 -1.929 -1.682 1.00 0.00 C ATOM 457 C ARG A 29 -6.996 -2.879 -1.619 1.00 0.00 C ATOM 458 O ARG A 29 -6.850 -4.048 -1.319 1.00 0.00 O ATOM 459 CB ARG A 29 -5.805 -0.996 -0.470 1.00 0.00 C ATOM 460 CG ARG A 29 -4.405 -0.403 -0.277 1.00 0.00 C ATOM 461 CD ARG A 29 -4.407 0.542 0.925 1.00 0.00 C ATOM 462 NE ARG A 29 -5.334 1.675 0.658 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.710 2.458 1.633 1.00 0.00 C ATOM 464 NH1 ARG A 29 -5.273 2.252 2.845 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.522 3.450 1.392 1.00 0.00 N ATOM 0 H ARG A 29 -6.121 -0.144 -2.810 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.883 -2.526 -1.677 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.533 -0.198 -0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.107 -1.544 0.423 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.679 -1.202 -0.123 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.101 0.135 -1.175 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.717 0.007 1.822 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.400 0.917 1.109 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.676 1.840 -0.288 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.636 1.478 3.033 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -5.568 2.865 3.605 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.862 3.612 0.444 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.817 4.063 2.152 1.00 0.00 H new ATOM 479 N ARG A 30 -8.179 -2.403 -1.896 1.00 0.00 N ATOM 480 CA ARG A 30 -9.361 -3.311 -1.851 1.00 0.00 C ATOM 481 C ARG A 30 -9.226 -4.359 -2.958 1.00 0.00 C ATOM 482 O ARG A 30 -9.633 -5.494 -2.804 1.00 0.00 O ATOM 483 CB ARG A 30 -10.647 -2.505 -2.050 1.00 0.00 C ATOM 484 CG ARG A 30 -11.523 -2.629 -0.802 1.00 0.00 C ATOM 485 CD ARG A 30 -12.689 -1.643 -0.892 1.00 0.00 C ATOM 486 NE ARG A 30 -12.221 -0.287 -0.487 1.00 0.00 N ATOM 487 CZ ARG A 30 -12.949 0.763 -0.752 1.00 0.00 C ATOM 488 NH1 ARG A 30 -14.086 0.628 -1.378 1.00 0.00 N ATOM 489 NH2 ARG A 30 -12.538 1.947 -0.389 1.00 0.00 N ATOM 0 H ARG A 30 -8.378 -1.435 -2.149 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.406 -3.806 -0.881 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.408 -1.458 -2.237 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.186 -2.870 -2.924 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -11.901 -3.647 -0.711 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.931 -2.427 0.091 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.080 -1.616 -1.909 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -13.505 -1.967 -0.245 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.330 -0.180 -0.002 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.406 -0.298 -1.660 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.655 1.449 -1.585 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.649 2.050 0.101 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.105 2.769 -0.595 1.00 0.00 H new ATOM 503 N GLU A 31 -8.648 -3.991 -4.069 1.00 0.00 N ATOM 504 CA GLU A 31 -8.468 -4.972 -5.176 1.00 0.00 C ATOM 505 C GLU A 31 -7.649 -6.159 -4.663 1.00 0.00 C ATOM 506 O GLU A 31 -7.720 -7.251 -5.192 1.00 0.00 O ATOM 507 CB GLU A 31 -7.710 -4.307 -6.330 1.00 0.00 C ATOM 508 CG GLU A 31 -7.693 -5.235 -7.544 1.00 0.00 C ATOM 509 CD GLU A 31 -9.108 -5.355 -8.114 1.00 0.00 C ATOM 510 OE1 GLU A 31 -9.892 -4.446 -7.894 1.00 0.00 O ATOM 511 OE2 GLU A 31 -9.383 -6.352 -8.759 1.00 0.00 O ATOM 0 H GLU A 31 -8.293 -3.054 -4.258 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.443 -5.312 -5.525 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.184 -3.361 -6.591 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -6.690 -4.078 -6.022 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.015 -4.845 -8.304 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.320 -6.218 -7.258 1.00 0.00 H new ATOM 518 N ARG A 32 -6.858 -5.944 -3.647 1.00 0.00 N ATOM 519 CA ARG A 32 -6.016 -7.048 -3.105 1.00 0.00 C ATOM 520 C ARG A 32 -6.537 -7.499 -1.736 1.00 0.00 C ATOM 521 O ARG A 32 -6.113 -8.507 -1.207 1.00 0.00 O ATOM 522 CB ARG A 32 -4.575 -6.556 -2.964 1.00 0.00 C ATOM 523 CG ARG A 32 -4.077 -6.045 -4.317 1.00 0.00 C ATOM 524 CD ARG A 32 -2.555 -5.901 -4.277 1.00 0.00 C ATOM 525 NE ARG A 32 -1.927 -7.251 -4.340 1.00 0.00 N ATOM 526 CZ ARG A 32 -0.665 -7.370 -4.649 1.00 0.00 C ATOM 527 NH1 ARG A 32 0.045 -6.308 -4.912 1.00 0.00 N ATOM 528 NH2 ARG A 32 -0.114 -8.552 -4.696 1.00 0.00 N ATOM 0 H ARG A 32 -6.759 -5.049 -3.168 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.057 -7.895 -3.790 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.522 -5.761 -2.221 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.936 -7.365 -2.611 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.367 -6.736 -5.108 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -4.538 -5.085 -4.548 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -2.215 -5.290 -5.113 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.251 -5.389 -3.364 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.484 -8.082 -4.142 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.386 -5.384 -4.876 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.032 -6.401 -5.154 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.670 -9.382 -4.491 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.873 -8.646 -4.938 1.00 0.00 H new ATOM 542 N GLY A 33 -7.452 -6.771 -1.155 1.00 0.00 N ATOM 543 CA GLY A 33 -7.987 -7.181 0.178 1.00 0.00 C ATOM 544 C GLY A 33 -6.971 -6.847 1.273 1.00 0.00 C ATOM 545 O GLY A 33 -7.124 -7.237 2.414 1.00 0.00 O ATOM 0 H GLY A 33 -7.851 -5.915 -1.541 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.929 -6.668 0.375 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -8.200 -8.250 0.181 1.00 0.00 H new