USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 498 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 13 SER OG : rot -128:sc= 0.229 USER MOD Set 1.2: A 35 HIS : no HE2:sc= -0.757 K(o=-0.53,f=-1.5) USER MOD Single : A 1 MET CE :methyl 146:sc= -0.387 (180deg=-1.64!) USER MOD Single : A 1 MET N :NH3+ -166:sc= 0 (180deg=-0.102) USER MOD Single : A 2 ASN : amide:sc= -0.0467 X(o=-0.047,f=0) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -140:sc= -0.142 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0397 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.79 X(o=-0.79,f=-0.79) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -143:sc= 0.379 (180deg=-0.186) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.273 -1.325 -4.273 1.00 0.00 N ATOM 2 CA MET A 1 -7.549 -0.182 -3.646 1.00 0.00 C ATOM 3 C MET A 1 -6.404 -0.672 -2.757 1.00 0.00 C ATOM 4 O MET A 1 -5.245 -0.312 -2.969 1.00 0.00 O ATOM 5 CB MET A 1 -8.543 0.638 -2.816 1.00 0.00 C ATOM 6 CG MET A 1 -9.686 1.227 -3.629 1.00 0.00 C ATOM 7 SD MET A 1 -11.287 0.518 -3.194 1.00 0.00 S ATOM 8 CE MET A 1 -11.307 0.783 -1.423 1.00 0.00 C ATOM 0 H1 MET A 1 -8.878 -0.973 -5.042 1.00 0.00 H new ATOM 0 H2 MET A 1 -7.585 -2.003 -4.657 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.862 -1.797 -3.558 1.00 0.00 H new ATOM 0 HA MET A 1 -7.117 0.436 -4.433 1.00 0.00 H new ATOM 0 HB2 MET A 1 -8.957 0.004 -2.032 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.007 1.448 -2.321 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.717 2.306 -3.476 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.496 1.061 -4.689 1.00 0.00 H new ATOM 0 HE1 MET A 1 -12.327 0.983 -1.097 1.00 0.00 H new ATOM 0 HE2 MET A 1 -10.933 -0.107 -0.918 1.00 0.00 H new ATOM 0 HE3 MET A 1 -10.673 1.634 -1.175 1.00 0.00 H new ATOM 20 N ASN A 2 -6.736 -1.488 -1.758 1.00 0.00 N ATOM 21 CA ASN A 2 -5.736 -2.015 -0.837 1.00 0.00 C ATOM 22 C ASN A 2 -5.073 -3.271 -1.399 1.00 0.00 C ATOM 23 O ASN A 2 -5.705 -4.063 -2.103 1.00 0.00 O ATOM 24 CB ASN A 2 -6.366 -2.324 0.524 1.00 0.00 C ATOM 25 CG ASN A 2 -7.116 -1.140 1.106 1.00 0.00 C ATOM 26 OD1 ASN A 2 -8.328 -1.200 1.307 1.00 0.00 O ATOM 27 ND2 ASN A 2 -6.402 -0.052 1.377 1.00 0.00 N ATOM 0 H ASN A 2 -7.689 -1.797 -1.568 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.970 -1.250 -0.709 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -7.050 -3.166 0.420 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.585 -2.631 1.220 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.858 0.773 1.766 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.398 -0.042 1.196 1.00 0.00 H new ATOM 34 N VAL A 3 -3.793 -3.442 -1.076 1.00 0.00 N ATOM 35 CA VAL A 3 -3.018 -4.590 -1.529 1.00 0.00 C ATOM 36 C VAL A 3 -2.552 -5.430 -0.341 1.00 0.00 C ATOM 37 O VAL A 3 -2.162 -4.890 0.696 1.00 0.00 O ATOM 38 CB VAL A 3 -1.794 -4.152 -2.367 1.00 0.00 C ATOM 39 CG1 VAL A 3 -0.845 -3.289 -1.544 1.00 0.00 C ATOM 40 CG2 VAL A 3 -1.068 -5.362 -2.935 1.00 0.00 C ATOM 0 H VAL A 3 -3.267 -2.790 -0.495 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.671 -5.192 -2.161 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.157 -3.550 -3.200 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.006 -2.996 -2.159 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.369 -2.397 -1.201 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.492 -3.856 -0.683 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.211 -5.030 -3.521 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.725 -5.997 -2.118 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.747 -5.927 -3.574 1.00 0.00 H new ATOM 50 N THR A 4 -2.596 -6.753 -0.494 1.00 0.00 N ATOM 51 CA THR A 4 -2.181 -7.659 0.572 1.00 0.00 C ATOM 52 C THR A 4 -0.661 -7.675 0.689 1.00 0.00 C ATOM 53 O THR A 4 0.038 -8.127 -0.221 1.00 0.00 O ATOM 54 CB THR A 4 -2.703 -9.075 0.314 1.00 0.00 C ATOM 55 OG1 THR A 4 -3.997 -9.042 -0.268 1.00 0.00 O ATOM 56 CG2 THR A 4 -2.786 -9.921 1.568 1.00 0.00 C ATOM 0 H THR A 4 -2.914 -7.219 -1.344 1.00 0.00 H new ATOM 0 HA THR A 4 -2.605 -7.300 1.510 1.00 0.00 H new ATOM 0 HB THR A 4 -1.979 -9.526 -0.364 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.309 -9.958 -0.425 1.00 0.00 H new ATOM 0 HG21 THR A 4 -3.163 -10.912 1.314 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.794 -10.013 2.011 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.460 -9.448 2.282 1.00 0.00 H new ATOM 64 N VAL A 5 -0.160 -7.164 1.809 1.00 0.00 N ATOM 65 CA VAL A 5 1.276 -7.101 2.054 1.00 0.00 C ATOM 66 C VAL A 5 1.666 -7.913 3.287 1.00 0.00 C ATOM 67 O VAL A 5 0.996 -7.850 4.320 1.00 0.00 O ATOM 68 CB VAL A 5 1.744 -5.641 2.232 1.00 0.00 C ATOM 69 CG1 VAL A 5 1.609 -4.876 0.924 1.00 0.00 C ATOM 70 CG2 VAL A 5 0.958 -4.948 3.337 1.00 0.00 C ATOM 0 H VAL A 5 -0.731 -6.786 2.565 1.00 0.00 H new ATOM 0 HA VAL A 5 1.769 -7.530 1.181 1.00 0.00 H new ATOM 0 HB VAL A 5 2.795 -5.655 2.521 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.943 -3.848 1.067 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.221 -5.353 0.159 1.00 0.00 H new ATOM 0 HG13 VAL A 5 0.566 -4.877 0.608 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.307 -3.921 3.442 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.102 -4.947 3.084 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.106 -5.480 4.277 1.00 0.00 H new ATOM 80 N GLU A 6 2.756 -8.672 3.173 1.00 0.00 N ATOM 81 CA GLU A 6 3.232 -9.493 4.283 1.00 0.00 C ATOM 82 C GLU A 6 4.042 -8.648 5.262 1.00 0.00 C ATOM 83 O GLU A 6 5.110 -8.138 4.921 1.00 0.00 O ATOM 84 CB GLU A 6 4.090 -10.653 3.769 1.00 0.00 C ATOM 85 CG GLU A 6 3.359 -11.591 2.821 1.00 0.00 C ATOM 86 CD GLU A 6 4.235 -12.044 1.668 1.00 0.00 C ATOM 87 OE1 GLU A 6 5.231 -12.754 1.921 1.00 0.00 O ATOM 88 OE2 GLU A 6 3.931 -11.681 0.514 1.00 0.00 O ATOM 0 H GLU A 6 3.323 -8.734 2.327 1.00 0.00 H new ATOM 0 HA GLU A 6 2.363 -9.900 4.799 1.00 0.00 H new ATOM 0 HB2 GLU A 6 4.964 -10.247 3.260 1.00 0.00 H new ATOM 0 HB3 GLU A 6 4.455 -11.226 4.621 1.00 0.00 H new ATOM 0 HG2 GLU A 6 3.011 -12.463 3.374 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.475 -11.089 2.427 1.00 0.00 H new ATOM 95 N VAL A 7 3.521 -8.505 6.480 1.00 0.00 N ATOM 96 CA VAL A 7 4.192 -7.723 7.514 1.00 0.00 C ATOM 97 C VAL A 7 5.140 -8.599 8.326 1.00 0.00 C ATOM 98 O VAL A 7 4.777 -9.700 8.743 1.00 0.00 O ATOM 99 CB VAL A 7 3.179 -7.061 8.474 1.00 0.00 C ATOM 100 CG1 VAL A 7 3.885 -6.098 9.418 1.00 0.00 C ATOM 101 CG2 VAL A 7 2.080 -6.348 7.697 1.00 0.00 C ATOM 0 H VAL A 7 2.637 -8.921 6.773 1.00 0.00 H new ATOM 0 HA VAL A 7 4.757 -6.943 7.004 1.00 0.00 H new ATOM 0 HB VAL A 7 2.714 -7.846 9.071 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.154 -5.642 10.086 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.625 -6.641 10.006 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.382 -5.320 8.839 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.379 -5.890 8.395 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.522 -5.576 7.067 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.551 -7.067 7.072 1.00 0.00 H new ATOM 111 N VAL A 8 6.354 -8.104 8.550 1.00 0.00 N ATOM 112 CA VAL A 8 7.351 -8.847 9.318 1.00 0.00 C ATOM 113 C VAL A 8 6.943 -8.937 10.790 1.00 0.00 C ATOM 114 O VAL A 8 6.766 -7.915 11.458 1.00 0.00 O ATOM 115 CB VAL A 8 8.747 -8.197 9.216 1.00 0.00 C ATOM 116 CG1 VAL A 8 9.801 -9.079 9.871 1.00 0.00 C ATOM 117 CG2 VAL A 8 9.107 -7.919 7.761 1.00 0.00 C ATOM 0 H VAL A 8 6.671 -7.195 8.213 1.00 0.00 H new ATOM 0 HA VAL A 8 7.402 -9.849 8.892 1.00 0.00 H new ATOM 0 HB VAL A 8 8.719 -7.246 9.748 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.778 -8.602 9.788 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.555 -9.220 10.923 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.827 -10.047 9.371 1.00 0.00 H new ATOM 0 HG21 VAL A 8 10.095 -7.461 7.712 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.113 -8.855 7.202 1.00 0.00 H new ATOM 0 HG23 VAL A 8 8.371 -7.242 7.327 1.00 0.00 H new ATOM 127 N GLY A 9 6.788 -10.167 11.281 1.00 0.00 N ATOM 128 CA GLY A 9 6.395 -10.378 12.667 1.00 0.00 C ATOM 129 C GLY A 9 4.891 -10.320 12.858 1.00 0.00 C ATOM 130 O GLY A 9 4.283 -11.275 13.345 1.00 0.00 O ATOM 0 H GLY A 9 6.928 -11.022 10.743 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.764 -11.347 13.003 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.867 -9.622 13.295 1.00 0.00 H new ATOM 134 N GLU A 10 4.290 -9.196 12.471 1.00 0.00 N ATOM 135 CA GLU A 10 2.847 -9.002 12.593 1.00 0.00 C ATOM 136 C GLU A 10 2.096 -9.741 11.483 1.00 0.00 C ATOM 137 O GLU A 10 2.690 -10.140 10.480 1.00 0.00 O ATOM 138 CB GLU A 10 2.516 -7.507 12.553 1.00 0.00 C ATOM 139 CG GLU A 10 1.382 -7.102 13.482 1.00 0.00 C ATOM 140 CD GLU A 10 0.510 -6.016 12.887 1.00 0.00 C ATOM 141 OE1 GLU A 10 -0.404 -6.350 12.104 1.00 0.00 O ATOM 142 OE2 GLU A 10 0.746 -4.829 13.197 1.00 0.00 O ATOM 0 H GLU A 10 4.785 -8.401 12.067 1.00 0.00 H new ATOM 0 HA GLU A 10 2.525 -9.415 13.549 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.409 -6.940 12.817 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.253 -7.230 11.532 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.769 -7.975 13.705 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.797 -6.754 14.428 1.00 0.00 H new ATOM 149 N GLU A 11 0.787 -9.924 11.678 1.00 0.00 N ATOM 150 CA GLU A 11 -0.061 -10.616 10.704 1.00 0.00 C ATOM 151 C GLU A 11 -0.023 -9.925 9.332 1.00 0.00 C ATOM 152 O GLU A 11 0.761 -8.998 9.112 1.00 0.00 O ATOM 153 CB GLU A 11 -1.503 -10.683 11.221 1.00 0.00 C ATOM 154 CG GLU A 11 -1.643 -11.442 12.535 1.00 0.00 C ATOM 155 CD GLU A 11 -2.241 -12.828 12.363 1.00 0.00 C ATOM 156 OE1 GLU A 11 -1.828 -13.544 11.425 1.00 0.00 O ATOM 157 OE2 GLU A 11 -3.117 -13.198 13.171 1.00 0.00 O ATOM 0 H GLU A 11 0.289 -9.600 12.507 1.00 0.00 H new ATOM 0 HA GLU A 11 0.327 -11.627 10.578 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.880 -9.669 11.354 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.129 -11.160 10.467 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.662 -11.532 13.002 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.269 -10.865 13.216 1.00 0.00 H new ATOM 164 N THR A 12 -0.872 -10.377 8.410 1.00 0.00 N ATOM 165 CA THR A 12 -0.920 -9.802 7.068 1.00 0.00 C ATOM 166 C THR A 12 -2.073 -8.809 6.938 1.00 0.00 C ATOM 167 O THR A 12 -3.236 -9.158 7.145 1.00 0.00 O ATOM 168 CB THR A 12 -1.058 -10.906 6.012 1.00 0.00 C ATOM 169 OG1 THR A 12 -0.337 -12.067 6.393 1.00 0.00 O ATOM 170 CG2 THR A 12 -0.565 -10.491 4.643 1.00 0.00 C ATOM 0 H THR A 12 -1.534 -11.137 8.568 1.00 0.00 H new ATOM 0 HA THR A 12 0.016 -9.268 6.901 1.00 0.00 H new ATOM 0 HB THR A 12 -2.127 -11.109 5.952 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.441 -12.757 5.705 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.692 -11.318 3.945 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.138 -9.631 4.295 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.490 -10.224 4.702 1.00 0.00 H new ATOM 178 N SER A 13 -1.730 -7.564 6.603 1.00 0.00 N ATOM 179 CA SER A 13 -2.718 -6.498 6.448 1.00 0.00 C ATOM 180 C SER A 13 -2.675 -5.910 5.037 1.00 0.00 C ATOM 181 O SER A 13 -1.691 -6.079 4.312 1.00 0.00 O ATOM 182 CB SER A 13 -2.465 -5.400 7.487 1.00 0.00 C ATOM 183 OG SER A 13 -3.376 -4.323 7.334 1.00 0.00 O ATOM 0 H SER A 13 -0.768 -7.269 6.433 1.00 0.00 H new ATOM 0 HA SER A 13 -3.710 -6.922 6.606 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.558 -5.817 8.490 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.444 -5.032 7.388 1.00 0.00 H new ATOM 0 HG SER A 13 -2.879 -3.480 7.277 1.00 0.00 H new ATOM 189 N GLU A 14 -3.748 -5.216 4.655 1.00 0.00 N ATOM 190 CA GLU A 14 -3.836 -4.598 3.333 1.00 0.00 C ATOM 191 C GLU A 14 -3.505 -3.110 3.409 1.00 0.00 C ATOM 192 O GLU A 14 -3.896 -2.425 4.355 1.00 0.00 O ATOM 193 CB GLU A 14 -5.233 -4.785 2.734 1.00 0.00 C ATOM 194 CG GLU A 14 -5.771 -6.208 2.831 1.00 0.00 C ATOM 195 CD GLU A 14 -7.171 -6.276 3.419 1.00 0.00 C ATOM 196 OE1 GLU A 14 -7.956 -5.325 3.212 1.00 0.00 O ATOM 197 OE2 GLU A 14 -7.483 -7.285 4.084 1.00 0.00 O ATOM 0 H GLU A 14 -4.568 -5.068 5.243 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.108 -5.091 2.688 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.925 -4.112 3.239 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.209 -4.489 1.685 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.778 -6.656 1.837 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.096 -6.804 3.445 1.00 0.00 H new ATOM 204 N VAL A 15 -2.784 -2.617 2.402 1.00 0.00 N ATOM 205 CA VAL A 15 -2.395 -1.208 2.342 1.00 0.00 C ATOM 206 C VAL A 15 -2.774 -0.590 0.997 1.00 0.00 C ATOM 207 O VAL A 15 -2.816 -1.277 -0.022 1.00 0.00 O ATOM 208 CB VAL A 15 -0.877 -1.037 2.579 1.00 0.00 C ATOM 209 CG1 VAL A 15 -0.077 -1.770 1.512 1.00 0.00 C ATOM 210 CG2 VAL A 15 -0.494 0.438 2.618 1.00 0.00 C ATOM 0 H VAL A 15 -2.456 -3.175 1.614 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.936 -0.690 3.134 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.637 -1.476 3.548 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.988 -1.635 1.699 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.319 -2.832 1.541 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.326 -1.368 0.530 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.579 0.531 2.786 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.755 0.907 1.669 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.032 0.932 3.427 1.00 0.00 H new ATOM 220 N ALA A 16 -3.044 0.714 0.999 1.00 0.00 N ATOM 221 CA ALA A 16 -3.417 1.423 -0.222 1.00 0.00 C ATOM 222 C ALA A 16 -2.179 1.851 -1.001 1.00 0.00 C ATOM 223 O ALA A 16 -1.299 2.528 -0.466 1.00 0.00 O ATOM 224 CB ALA A 16 -4.279 2.633 0.104 1.00 0.00 C ATOM 0 H ALA A 16 -3.011 1.300 1.833 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.996 0.741 -0.845 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.547 3.148 -0.819 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.186 2.307 0.614 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.723 3.312 0.751 1.00 0.00 H new ATOM 230 N VAL A 17 -2.113 1.445 -2.265 1.00 0.00 N ATOM 231 CA VAL A 17 -0.974 1.776 -3.119 1.00 0.00 C ATOM 232 C VAL A 17 -1.386 2.661 -4.291 1.00 0.00 C ATOM 233 O VAL A 17 -2.565 2.786 -4.601 1.00 0.00 O ATOM 234 CB VAL A 17 -0.308 0.500 -3.674 1.00 0.00 C ATOM 235 CG1 VAL A 17 0.432 -0.244 -2.571 1.00 0.00 C ATOM 236 CG2 VAL A 17 -1.342 -0.405 -4.338 1.00 0.00 C ATOM 0 H VAL A 17 -2.834 0.886 -2.722 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.265 2.320 -2.495 1.00 0.00 H new ATOM 0 HB VAL A 17 0.418 0.797 -4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.894 -1.141 -2.984 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.203 0.401 -2.151 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.271 -0.526 -1.787 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.850 -1.299 -4.722 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.097 -0.692 -3.606 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -1.818 0.129 -5.160 1.00 0.00 H new ATOM 246 N ASP A 18 -0.396 3.267 -4.942 1.00 0.00 N ATOM 247 CA ASP A 18 -0.643 4.134 -6.096 1.00 0.00 C ATOM 248 C ASP A 18 -0.656 3.331 -7.401 1.00 0.00 C ATOM 249 O ASP A 18 -1.338 3.704 -8.356 1.00 0.00 O ATOM 250 CB ASP A 18 0.410 5.248 -6.168 1.00 0.00 C ATOM 251 CG ASP A 18 1.838 4.734 -6.294 1.00 0.00 C ATOM 252 OD1 ASP A 18 2.151 3.664 -5.727 1.00 0.00 O ATOM 253 OD2 ASP A 18 2.647 5.409 -6.958 1.00 0.00 O ATOM 0 H ASP A 18 0.588 3.174 -4.691 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.626 4.587 -5.968 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.188 5.891 -7.020 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.333 5.866 -5.274 1.00 0.00 H new ATOM 258 N ASP A 19 0.104 2.229 -7.438 1.00 0.00 N ATOM 259 CA ASP A 19 0.184 1.373 -8.630 1.00 0.00 C ATOM 260 C ASP A 19 -1.197 0.928 -9.117 1.00 0.00 C ATOM 261 O ASP A 19 -1.427 0.826 -10.323 1.00 0.00 O ATOM 262 CB ASP A 19 1.026 0.124 -8.339 1.00 0.00 C ATOM 263 CG ASP A 19 2.520 0.363 -8.470 1.00 0.00 C ATOM 264 OD1 ASP A 19 2.998 1.428 -8.022 1.00 0.00 O ATOM 265 OD2 ASP A 19 3.213 -0.520 -9.016 1.00 0.00 O ATOM 0 H ASP A 19 0.673 1.908 -6.655 1.00 0.00 H new ATOM 0 HA ASP A 19 0.651 1.972 -9.412 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.808 -0.226 -7.330 1.00 0.00 H new ATOM 0 HB3 ASP A 19 0.731 -0.672 -9.023 1.00 0.00 H new ATOM 270 N ASP A 20 -2.105 0.646 -8.177 1.00 0.00 N ATOM 271 CA ASP A 20 -3.458 0.188 -8.515 1.00 0.00 C ATOM 272 C ASP A 20 -4.144 1.094 -9.546 1.00 0.00 C ATOM 273 O ASP A 20 -4.970 0.624 -10.335 1.00 0.00 O ATOM 274 CB ASP A 20 -4.323 0.055 -7.250 1.00 0.00 C ATOM 275 CG ASP A 20 -4.405 1.322 -6.402 1.00 0.00 C ATOM 276 OD1 ASP A 20 -4.077 2.418 -6.901 1.00 0.00 O ATOM 277 OD2 ASP A 20 -4.814 1.208 -5.230 1.00 0.00 O ATOM 0 H ASP A 20 -1.928 0.727 -7.176 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.352 -0.795 -8.974 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.331 -0.236 -7.544 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.924 -0.753 -6.636 1.00 0.00 H new ATOM 282 N GLY A 21 -3.807 2.384 -9.538 1.00 0.00 N ATOM 283 CA GLY A 21 -4.407 3.315 -10.476 1.00 0.00 C ATOM 284 C GLY A 21 -5.871 3.596 -10.179 1.00 0.00 C ATOM 285 O GLY A 21 -6.633 3.953 -11.081 1.00 0.00 O ATOM 0 H GLY A 21 -3.129 2.798 -8.898 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.851 4.252 -10.455 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.317 2.914 -11.485 1.00 0.00 H new ATOM 289 N THR A 22 -6.268 3.436 -8.915 1.00 0.00 N ATOM 290 CA THR A 22 -7.651 3.676 -8.508 1.00 0.00 C ATOM 291 C THR A 22 -7.784 5.016 -7.787 1.00 0.00 C ATOM 292 O THR A 22 -6.799 5.732 -7.600 1.00 0.00 O ATOM 293 CB THR A 22 -8.154 2.536 -7.610 1.00 0.00 C ATOM 294 OG1 THR A 22 -7.237 2.266 -6.563 1.00 0.00 O ATOM 295 CG2 THR A 22 -8.388 1.242 -8.359 1.00 0.00 C ATOM 0 H THR A 22 -5.651 3.142 -8.158 1.00 0.00 H new ATOM 0 HA THR A 22 -8.266 3.710 -9.408 1.00 0.00 H new ATOM 0 HB THR A 22 -9.106 2.888 -7.214 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.174 1.298 -6.425 1.00 0.00 H new ATOM 0 HG21 THR A 22 -8.742 0.479 -7.666 1.00 0.00 H new ATOM 0 HG22 THR A 22 -9.136 1.401 -9.136 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.455 0.912 -8.816 1.00 0.00 H new ATOM 303 N TYR A 23 -9.013 5.349 -7.384 1.00 0.00 N ATOM 304 CA TYR A 23 -9.283 6.605 -6.681 1.00 0.00 C ATOM 305 C TYR A 23 -8.437 6.725 -5.410 1.00 0.00 C ATOM 306 O TYR A 23 -8.041 7.827 -5.027 1.00 0.00 O ATOM 307 CB TYR A 23 -10.769 6.716 -6.333 1.00 0.00 C ATOM 308 CG TYR A 23 -11.673 6.774 -7.547 1.00 0.00 C ATOM 309 CD1 TYR A 23 -11.567 7.811 -8.468 1.00 0.00 C ATOM 310 CD2 TYR A 23 -12.630 5.793 -7.772 1.00 0.00 C ATOM 311 CE1 TYR A 23 -12.390 7.867 -9.575 1.00 0.00 C ATOM 312 CE2 TYR A 23 -13.456 5.842 -8.878 1.00 0.00 C ATOM 313 CZ TYR A 23 -13.331 6.880 -9.776 1.00 0.00 C ATOM 314 OH TYR A 23 -14.154 6.934 -10.878 1.00 0.00 O ATOM 0 H TYR A 23 -9.837 4.766 -7.533 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.012 7.423 -7.349 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -11.054 5.862 -5.718 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -10.927 7.610 -5.730 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -10.829 8.585 -8.315 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -12.730 4.978 -7.070 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -12.297 8.680 -10.280 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -14.196 5.071 -9.038 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.759 6.163 -10.872 1.00 0.00 H new ATOM 324 N ALA A 24 -8.158 5.587 -4.764 1.00 0.00 N ATOM 325 CA ALA A 24 -7.349 5.570 -3.545 1.00 0.00 C ATOM 326 C ALA A 24 -5.981 6.217 -3.779 1.00 0.00 C ATOM 327 O ALA A 24 -5.456 6.906 -2.901 1.00 0.00 O ATOM 328 CB ALA A 24 -7.173 4.144 -3.039 1.00 0.00 C ATOM 0 H ALA A 24 -8.481 4.668 -5.066 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.877 6.151 -2.788 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.569 4.152 -2.132 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.150 3.712 -2.821 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.674 3.546 -3.802 1.00 0.00 H new ATOM 334 N ASP A 25 -5.415 5.997 -4.970 1.00 0.00 N ATOM 335 CA ASP A 25 -4.114 6.564 -5.327 1.00 0.00 C ATOM 336 C ASP A 25 -4.156 8.092 -5.263 1.00 0.00 C ATOM 337 O ASP A 25 -3.253 8.724 -4.709 1.00 0.00 O ATOM 338 CB ASP A 25 -3.708 6.096 -6.734 1.00 0.00 C ATOM 339 CG ASP A 25 -2.419 6.727 -7.249 1.00 0.00 C ATOM 340 OD1 ASP A 25 -1.657 7.304 -6.443 1.00 0.00 O ATOM 341 OD2 ASP A 25 -2.172 6.639 -8.468 1.00 0.00 O ATOM 0 H ASP A 25 -5.840 5.429 -5.703 1.00 0.00 H new ATOM 0 HA ASP A 25 -3.371 6.214 -4.610 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.592 5.012 -6.726 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.516 6.325 -7.429 1.00 0.00 H new ATOM 346 N LEU A 26 -5.220 8.678 -5.811 1.00 0.00 N ATOM 347 CA LEU A 26 -5.387 10.130 -5.801 1.00 0.00 C ATOM 348 C LEU A 26 -5.359 10.677 -4.371 1.00 0.00 C ATOM 349 O LEU A 26 -4.827 11.760 -4.125 1.00 0.00 O ATOM 350 CB LEU A 26 -6.699 10.519 -6.486 1.00 0.00 C ATOM 351 CG LEU A 26 -6.756 11.956 -7.008 1.00 0.00 C ATOM 352 CD1 LEU A 26 -6.581 11.984 -8.519 1.00 0.00 C ATOM 353 CD2 LEU A 26 -8.066 12.618 -6.603 1.00 0.00 C ATOM 0 H LEU A 26 -5.978 8.170 -6.267 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.555 10.569 -6.351 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.871 9.839 -7.320 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.517 10.372 -5.781 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.936 12.519 -6.561 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.624 13.015 -8.871 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.616 11.551 -8.782 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -7.377 11.406 -8.988 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.090 13.640 -6.982 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.902 12.056 -7.020 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.145 12.633 -5.516 1.00 0.00 H new ATOM 365 N VAL A 27 -5.925 9.914 -3.434 1.00 0.00 N ATOM 366 CA VAL A 27 -5.955 10.319 -2.030 1.00 0.00 C ATOM 367 C VAL A 27 -4.559 10.241 -1.410 1.00 0.00 C ATOM 368 O VAL A 27 -4.089 11.203 -0.802 1.00 0.00 O ATOM 369 CB VAL A 27 -6.930 9.448 -1.206 1.00 0.00 C ATOM 370 CG1 VAL A 27 -7.050 9.977 0.216 1.00 0.00 C ATOM 371 CG2 VAL A 27 -8.298 9.383 -1.875 1.00 0.00 C ATOM 0 H VAL A 27 -6.367 9.015 -3.623 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.305 11.351 -2.004 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.527 8.436 -1.162 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.741 9.350 0.780 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.071 9.960 0.695 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.424 11.000 0.193 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.967 8.764 -1.276 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.711 10.388 -1.958 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.196 8.950 -2.870 1.00 0.00 H new ATOM 381 N ARG A 28 -3.900 9.092 -1.575 1.00 0.00 N ATOM 382 CA ARG A 28 -2.553 8.890 -1.038 1.00 0.00 C ATOM 383 C ARG A 28 -1.566 9.902 -1.625 1.00 0.00 C ATOM 384 O ARG A 28 -0.658 10.363 -0.932 1.00 0.00 O ATOM 385 CB ARG A 28 -2.070 7.466 -1.326 1.00 0.00 C ATOM 386 CG ARG A 28 -0.889 7.037 -0.466 1.00 0.00 C ATOM 387 CD ARG A 28 0.149 6.279 -1.280 1.00 0.00 C ATOM 388 NE ARG A 28 1.507 6.503 -0.781 1.00 0.00 N ATOM 389 CZ ARG A 28 2.229 7.597 -1.041 1.00 0.00 C ATOM 390 NH1 ARG A 28 1.727 8.576 -1.792 1.00 0.00 N ATOM 391 NH2 ARG A 28 3.458 7.712 -0.548 1.00 0.00 N ATOM 0 H ARG A 28 -4.277 8.288 -2.076 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.599 9.041 0.041 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.895 6.772 -1.167 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.789 7.392 -2.377 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.428 7.916 -0.015 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.242 6.408 0.351 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.076 5.213 -1.252 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.090 6.590 -2.323 1.00 0.00 H new ATOM 0 HE ARG A 28 1.928 5.779 -0.199 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.785 8.494 -2.174 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.285 9.408 -1.985 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.848 6.966 0.028 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.011 8.546 -0.745 1.00 0.00 H new ATOM 405 N ALA A 29 -1.755 10.243 -2.903 1.00 0.00 N ATOM 406 CA ALA A 29 -0.886 11.203 -3.586 1.00 0.00 C ATOM 407 C ALA A 29 -0.882 12.561 -2.879 1.00 0.00 C ATOM 408 O ALA A 29 0.104 13.297 -2.941 1.00 0.00 O ATOM 409 CB ALA A 29 -1.316 11.369 -5.037 1.00 0.00 C ATOM 0 H ALA A 29 -2.503 9.867 -3.485 1.00 0.00 H new ATOM 0 HA ALA A 29 0.129 10.807 -3.557 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.660 12.086 -5.531 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -1.253 10.408 -5.547 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.343 11.732 -5.073 1.00 0.00 H new ATOM 415 N VAL A 30 -1.987 12.885 -2.201 1.00 0.00 N ATOM 416 CA VAL A 30 -2.108 14.149 -1.478 1.00 0.00 C ATOM 417 C VAL A 30 -1.722 13.985 0.000 1.00 0.00 C ATOM 418 O VAL A 30 -2.097 14.803 0.841 1.00 0.00 O ATOM 419 CB VAL A 30 -3.548 14.706 -1.569 1.00 0.00 C ATOM 420 CG1 VAL A 30 -3.610 16.139 -1.062 1.00 0.00 C ATOM 421 CG2 VAL A 30 -4.067 14.618 -2.998 1.00 0.00 C ATOM 0 H VAL A 30 -2.811 12.286 -2.139 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.421 14.853 -1.948 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.188 14.095 -0.932 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.633 16.507 -1.137 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.288 16.171 -0.021 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.954 16.767 -1.664 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.081 15.015 -3.042 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.421 15.200 -3.656 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.070 13.577 -3.320 1.00 0.00 H new ATOM 431 N ASP A 31 -0.967 12.926 0.311 1.00 0.00 N ATOM 432 CA ASP A 31 -0.534 12.656 1.680 1.00 0.00 C ATOM 433 C ASP A 31 -1.732 12.386 2.590 1.00 0.00 C ATOM 434 O ASP A 31 -1.837 12.946 3.685 1.00 0.00 O ATOM 435 CB ASP A 31 0.296 13.827 2.222 1.00 0.00 C ATOM 436 CG ASP A 31 1.444 13.363 3.097 1.00 0.00 C ATOM 437 OD1 ASP A 31 1.182 12.891 4.223 1.00 0.00 O ATOM 438 OD2 ASP A 31 2.607 13.472 2.655 1.00 0.00 O ATOM 0 H ASP A 31 -0.644 12.241 -0.372 1.00 0.00 H new ATOM 0 HA ASP A 31 0.090 11.763 1.667 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.690 14.407 1.387 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.349 14.492 2.796 1.00 0.00 H new ATOM 443 N LEU A 32 -2.637 11.523 2.134 1.00 0.00 N ATOM 444 CA LEU A 32 -3.824 11.178 2.909 1.00 0.00 C ATOM 445 C LEU A 32 -3.939 9.664 3.084 1.00 0.00 C ATOM 446 O LEU A 32 -4.996 9.076 2.840 1.00 0.00 O ATOM 447 CB LEU A 32 -5.081 11.736 2.233 1.00 0.00 C ATOM 448 CG LEU A 32 -5.514 13.127 2.701 1.00 0.00 C ATOM 449 CD1 LEU A 32 -4.717 14.208 1.987 1.00 0.00 C ATOM 450 CD2 LEU A 32 -7.005 13.320 2.471 1.00 0.00 C ATOM 0 H LEU A 32 -2.570 11.051 1.232 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.730 11.627 3.898 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.910 11.770 1.157 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -5.904 11.041 2.403 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.314 13.209 3.769 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.041 15.189 2.335 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.656 14.079 2.201 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.882 14.132 0.912 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.300 14.314 2.808 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.226 13.217 1.408 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.560 12.567 3.031 1.00 0.00 H new ATOM 462 N SER A 33 -2.846 9.035 3.513 1.00 0.00 N ATOM 463 CA SER A 33 -2.830 7.590 3.723 1.00 0.00 C ATOM 464 C SER A 33 -3.166 7.253 5.176 1.00 0.00 C ATOM 465 O SER A 33 -2.464 7.681 6.095 1.00 0.00 O ATOM 466 CB SER A 33 -1.460 7.009 3.355 1.00 0.00 C ATOM 467 OG SER A 33 -0.410 7.902 3.698 1.00 0.00 O ATOM 0 H SER A 33 -1.963 9.502 3.721 1.00 0.00 H new ATOM 0 HA SER A 33 -3.586 7.145 3.077 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.315 6.060 3.870 1.00 0.00 H new ATOM 0 HB3 SER A 33 -1.427 6.800 2.286 1.00 0.00 H new ATOM 0 HG SER A 33 0.451 7.504 3.453 1.00 0.00 H new ATOM 473 N PRO A 34 -4.247 6.479 5.405 1.00 0.00 N ATOM 474 CA PRO A 34 -4.671 6.088 6.755 1.00 0.00 C ATOM 475 C PRO A 34 -3.697 5.113 7.417 1.00 0.00 C ATOM 476 O PRO A 34 -3.517 5.137 8.636 1.00 0.00 O ATOM 477 CB PRO A 34 -6.034 5.409 6.536 1.00 0.00 C ATOM 478 CG PRO A 34 -6.423 5.732 5.130 1.00 0.00 C ATOM 479 CD PRO A 34 -5.140 5.927 4.378 1.00 0.00 C ATOM 0 HA PRO A 34 -4.713 6.949 7.422 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.964 4.332 6.685 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -6.775 5.781 7.243 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -7.012 4.925 4.693 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -7.037 6.632 5.092 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -4.761 4.989 3.973 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.263 6.610 3.538 1.00 0.00 H new ATOM 487 N HIS A 35 -3.070 4.256 6.607 1.00 0.00 N ATOM 488 CA HIS A 35 -2.114 3.274 7.116 1.00 0.00 C ATOM 489 C HIS A 35 -0.748 3.908 7.373 1.00 0.00 C ATOM 490 O HIS A 35 -0.112 3.631 8.392 1.00 0.00 O ATOM 491 CB HIS A 35 -1.964 2.112 6.130 1.00 0.00 C ATOM 492 CG HIS A 35 -2.382 0.784 6.685 1.00 0.00 C ATOM 493 ND1 HIS A 35 -2.213 0.427 8.009 1.00 0.00 N ATOM 494 CD2 HIS A 35 -2.966 -0.278 6.084 1.00 0.00 C ATOM 495 CE1 HIS A 35 -2.674 -0.798 8.193 1.00 0.00 C ATOM 496 NE2 HIS A 35 -3.137 -1.246 7.041 1.00 0.00 N ATOM 0 H HIS A 35 -3.208 4.224 5.597 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.502 2.897 8.062 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.556 2.325 5.240 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.923 2.050 5.813 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.798 1.016 8.731 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.246 -0.350 5.043 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.672 -1.340 9.127 1.00 0.00 H new ATOM 505 N GLU A 36 -0.302 4.756 6.440 1.00 0.00 N ATOM 506 CA GLU A 36 0.991 5.428 6.554 1.00 0.00 C ATOM 507 C GLU A 36 2.124 4.411 6.720 1.00 0.00 C ATOM 508 O GLU A 36 2.898 4.471 7.678 1.00 0.00 O ATOM 509 CB GLU A 36 0.977 6.415 7.728 1.00 0.00 C ATOM 510 CG GLU A 36 1.728 7.707 7.445 1.00 0.00 C ATOM 511 CD GLU A 36 3.231 7.510 7.384 1.00 0.00 C ATOM 512 OE1 GLU A 36 3.848 7.312 8.452 1.00 0.00 O ATOM 513 OE2 GLU A 36 3.790 7.555 6.268 1.00 0.00 O ATOM 0 H GLU A 36 -0.822 4.992 5.595 1.00 0.00 H new ATOM 0 HA GLU A 36 1.169 5.984 5.633 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.057 6.653 7.980 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.415 5.933 8.602 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.382 8.124 6.499 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.493 8.436 8.220 1.00 0.00 H new ATOM 520 N VAL A 37 2.210 3.473 5.778 1.00 0.00 N ATOM 521 CA VAL A 37 3.242 2.439 5.813 1.00 0.00 C ATOM 522 C VAL A 37 4.064 2.431 4.524 1.00 0.00 C ATOM 523 O VAL A 37 3.553 2.756 3.449 1.00 0.00 O ATOM 524 CB VAL A 37 2.637 1.035 6.034 1.00 0.00 C ATOM 525 CG1 VAL A 37 2.138 0.884 7.463 1.00 0.00 C ATOM 526 CG2 VAL A 37 1.514 0.766 5.041 1.00 0.00 C ATOM 0 H VAL A 37 1.577 3.408 4.981 1.00 0.00 H new ATOM 0 HA VAL A 37 3.893 2.679 6.654 1.00 0.00 H new ATOM 0 HB VAL A 37 3.422 0.298 5.866 1.00 0.00 H new ATOM 0 HG11 VAL A 37 1.716 -0.112 7.598 1.00 0.00 H new ATOM 0 HG12 VAL A 37 2.969 1.022 8.155 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.371 1.633 7.662 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.104 -0.229 5.216 1.00 0.00 H new ATOM 0 HG22 VAL A 37 0.728 1.511 5.170 1.00 0.00 H new ATOM 0 HG23 VAL A 37 1.905 0.823 4.025 1.00 0.00 H new ATOM 536 N THR A 38 5.337 2.057 4.643 1.00 0.00 N ATOM 537 CA THR A 38 6.236 2.003 3.493 1.00 0.00 C ATOM 538 C THR A 38 6.096 0.672 2.757 1.00 0.00 C ATOM 539 O THR A 38 6.084 -0.392 3.379 1.00 0.00 O ATOM 540 CB THR A 38 7.687 2.203 3.939 1.00 0.00 C ATOM 541 OG1 THR A 38 7.818 3.391 4.700 1.00 0.00 O ATOM 542 CG2 THR A 38 8.664 2.289 2.785 1.00 0.00 C ATOM 0 H THR A 38 5.769 1.787 5.526 1.00 0.00 H new ATOM 0 HA THR A 38 5.961 2.808 2.811 1.00 0.00 H new ATOM 0 HB THR A 38 7.929 1.322 4.534 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.752 3.501 4.977 1.00 0.00 H new ATOM 0 HG21 THR A 38 9.673 2.431 3.172 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.624 1.367 2.205 1.00 0.00 H new ATOM 0 HG23 THR A 38 8.399 3.131 2.146 1.00 0.00 H new ATOM 550 N VAL A 39 5.992 0.743 1.432 1.00 0.00 N ATOM 551 CA VAL A 39 5.853 -0.452 0.608 1.00 0.00 C ATOM 552 C VAL A 39 7.116 -0.721 -0.204 1.00 0.00 C ATOM 553 O VAL A 39 7.646 0.175 -0.865 1.00 0.00 O ATOM 554 CB VAL A 39 4.651 -0.347 -0.356 1.00 0.00 C ATOM 555 CG1 VAL A 39 3.354 -0.176 0.420 1.00 0.00 C ATOM 556 CG2 VAL A 39 4.847 0.794 -1.349 1.00 0.00 C ATOM 0 H VAL A 39 6.002 1.617 0.907 1.00 0.00 H new ATOM 0 HA VAL A 39 5.684 -1.280 1.297 1.00 0.00 H new ATOM 0 HB VAL A 39 4.588 -1.276 -0.923 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.519 -0.104 -0.277 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.206 -1.034 1.075 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.406 0.733 1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 39 3.987 0.847 -2.017 1.00 0.00 H new ATOM 0 HG22 VAL A 39 4.944 1.735 -0.807 1.00 0.00 H new ATOM 0 HG23 VAL A 39 5.750 0.617 -1.933 1.00 0.00 H new ATOM 566 N LEU A 40 7.588 -1.965 -0.156 1.00 0.00 N ATOM 567 CA LEU A 40 8.782 -2.361 -0.892 1.00 0.00 C ATOM 568 C LEU A 40 8.419 -3.267 -2.057 1.00 0.00 C ATOM 569 O LEU A 40 7.556 -4.134 -1.933 1.00 0.00 O ATOM 570 CB LEU A 40 9.766 -3.093 0.024 1.00 0.00 C ATOM 571 CG LEU A 40 10.803 -2.210 0.723 1.00 0.00 C ATOM 572 CD1 LEU A 40 11.742 -1.577 -0.295 1.00 0.00 C ATOM 573 CD2 LEU A 40 10.119 -1.139 1.562 1.00 0.00 C ATOM 0 H LEU A 40 7.160 -2.715 0.386 1.00 0.00 H new ATOM 0 HA LEU A 40 9.251 -1.454 -1.273 1.00 0.00 H new ATOM 0 HB2 LEU A 40 9.197 -3.626 0.786 1.00 0.00 H new ATOM 0 HB3 LEU A 40 10.293 -3.844 -0.565 1.00 0.00 H new ATOM 0 HG LEU A 40 11.394 -2.839 1.389 1.00 0.00 H new ATOM 0 HD11 LEU A 40 12.472 -0.953 0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 40 12.261 -2.360 -0.848 1.00 0.00 H new ATOM 0 HD13 LEU A 40 11.167 -0.964 -0.989 1.00 0.00 H new ATOM 0 HD21 LEU A 40 10.874 -0.522 2.050 1.00 0.00 H new ATOM 0 HD22 LEU A 40 9.500 -0.514 0.919 1.00 0.00 H new ATOM 0 HD23 LEU A 40 9.493 -1.613 2.318 1.00 0.00 H new ATOM 585 N VAL A 41 9.107 -3.087 -3.176 1.00 0.00 N ATOM 586 CA VAL A 41 8.874 -3.908 -4.355 1.00 0.00 C ATOM 587 C VAL A 41 9.958 -4.972 -4.439 1.00 0.00 C ATOM 588 O VAL A 41 11.125 -4.698 -4.158 1.00 0.00 O ATOM 589 CB VAL A 41 8.872 -3.063 -5.648 1.00 0.00 C ATOM 590 CG1 VAL A 41 8.451 -3.905 -6.846 1.00 0.00 C ATOM 591 CG2 VAL A 41 7.959 -1.854 -5.491 1.00 0.00 C ATOM 0 H VAL A 41 9.832 -2.379 -3.292 1.00 0.00 H new ATOM 0 HA VAL A 41 7.892 -4.372 -4.262 1.00 0.00 H new ATOM 0 HB VAL A 41 9.887 -2.708 -5.827 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.457 -3.288 -7.745 1.00 0.00 H new ATOM 0 HG12 VAL A 41 9.147 -4.734 -6.970 1.00 0.00 H new ATOM 0 HG13 VAL A 41 7.447 -4.296 -6.681 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.969 -1.269 -6.411 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.943 -2.190 -5.285 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.311 -1.237 -4.665 1.00 0.00 H new ATOM 601 N ASP A 42 9.580 -6.193 -4.804 1.00 0.00 N ATOM 602 CA ASP A 42 10.543 -7.270 -4.894 1.00 0.00 C ATOM 603 C ASP A 42 11.394 -7.089 -6.131 1.00 0.00 C ATOM 604 O ASP A 42 10.889 -7.049 -7.254 1.00 0.00 O ATOM 605 CB ASP A 42 9.839 -8.637 -4.913 1.00 0.00 C ATOM 606 CG ASP A 42 8.852 -8.805 -6.063 1.00 0.00 C ATOM 607 OD1 ASP A 42 8.115 -7.844 -6.372 1.00 0.00 O ATOM 608 OD2 ASP A 42 8.812 -9.907 -6.647 1.00 0.00 O ATOM 0 H ASP A 42 8.622 -6.454 -5.039 1.00 0.00 H new ATOM 0 HA ASP A 42 11.185 -7.241 -4.014 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.592 -9.422 -4.975 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.311 -8.776 -3.970 1.00 0.00 H new ATOM 613 N GLY A 43 12.691 -6.974 -5.910 1.00 0.00 N ATOM 614 CA GLY A 43 13.612 -6.795 -7.006 1.00 0.00 C ATOM 615 C GLY A 43 14.169 -5.384 -7.094 1.00 0.00 C ATOM 616 O GLY A 43 15.385 -5.193 -7.117 1.00 0.00 O ATOM 0 H GLY A 43 13.123 -7.002 -4.987 1.00 0.00 H new ATOM 0 HA2 GLY A 43 14.437 -7.499 -6.897 1.00 0.00 H new ATOM 0 HA3 GLY A 43 13.107 -7.038 -7.941 1.00 0.00 H new ATOM 620 N ARG A 44 13.273 -4.397 -7.152 1.00 0.00 N ATOM 621 CA ARG A 44 13.671 -2.993 -7.247 1.00 0.00 C ATOM 622 C ARG A 44 13.040 -2.160 -6.128 1.00 0.00 C ATOM 623 O ARG A 44 12.085 -2.594 -5.486 1.00 0.00 O ATOM 624 CB ARG A 44 13.266 -2.427 -8.613 1.00 0.00 C ATOM 625 CG ARG A 44 14.399 -2.419 -9.628 1.00 0.00 C ATOM 626 CD ARG A 44 14.555 -3.771 -10.308 1.00 0.00 C ATOM 627 NE ARG A 44 13.653 -3.920 -11.450 1.00 0.00 N ATOM 628 CZ ARG A 44 13.862 -3.366 -12.649 1.00 0.00 C ATOM 629 NH1 ARG A 44 14.945 -2.624 -12.870 1.00 0.00 N ATOM 630 NH2 ARG A 44 12.985 -3.556 -13.629 1.00 0.00 N ATOM 0 H ARG A 44 12.264 -4.546 -7.135 1.00 0.00 H new ATOM 0 HA ARG A 44 14.754 -2.940 -7.138 1.00 0.00 H new ATOM 0 HB2 ARG A 44 12.438 -3.015 -9.010 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.900 -1.409 -8.481 1.00 0.00 H new ATOM 0 HG2 ARG A 44 14.208 -1.653 -10.380 1.00 0.00 H new ATOM 0 HG3 ARG A 44 15.331 -2.152 -9.130 1.00 0.00 H new ATOM 0 HD2 ARG A 44 15.585 -3.891 -10.642 1.00 0.00 H new ATOM 0 HD3 ARG A 44 14.359 -4.564 -9.586 1.00 0.00 H new ATOM 0 HE ARG A 44 12.811 -4.482 -11.324 1.00 0.00 H new ATOM 0 HH11 ARG A 44 15.622 -2.475 -12.122 1.00 0.00 H new ATOM 0 HH12 ARG A 44 15.097 -2.205 -13.787 1.00 0.00 H new ATOM 0 HH21 ARG A 44 12.153 -4.124 -13.466 1.00 0.00 H new ATOM 0 HH22 ARG A 44 13.143 -3.134 -14.544 1.00 0.00 H new ATOM 644 N PRO A 45 13.567 -0.945 -5.880 1.00 0.00 N ATOM 645 CA PRO A 45 13.047 -0.053 -4.832 1.00 0.00 C ATOM 646 C PRO A 45 11.606 0.386 -5.096 1.00 0.00 C ATOM 647 O PRO A 45 10.749 0.284 -4.216 1.00 0.00 O ATOM 648 CB PRO A 45 13.994 1.153 -4.875 1.00 0.00 C ATOM 649 CG PRO A 45 14.622 1.108 -6.227 1.00 0.00 C ATOM 650 CD PRO A 45 14.706 -0.345 -6.598 1.00 0.00 C ATOM 0 HA PRO A 45 13.017 -0.549 -3.862 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.451 2.086 -4.724 1.00 0.00 H new ATOM 0 HB3 PRO A 45 14.746 1.091 -4.089 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.026 1.662 -6.952 1.00 0.00 H new ATOM 0 HG3 PRO A 45 15.612 1.565 -6.213 1.00 0.00 H new ATOM 0 HD2 PRO A 45 14.624 -0.490 -7.675 1.00 0.00 H new ATOM 0 HD3 PRO A 45 15.654 -0.785 -6.288 1.00 0.00 H new ATOM 658 N VAL A 46 11.344 0.869 -6.313 1.00 0.00 N ATOM 659 CA VAL A 46 10.008 1.320 -6.696 1.00 0.00 C ATOM 660 C VAL A 46 9.649 0.833 -8.100 1.00 0.00 C ATOM 661 O VAL A 46 10.532 0.615 -8.931 1.00 0.00 O ATOM 662 CB VAL A 46 9.884 2.859 -6.647 1.00 0.00 C ATOM 663 CG1 VAL A 46 10.004 3.363 -5.214 1.00 0.00 C ATOM 664 CG2 VAL A 46 10.929 3.521 -7.539 1.00 0.00 C ATOM 0 H VAL A 46 12.043 0.957 -7.050 1.00 0.00 H new ATOM 0 HA VAL A 46 9.314 0.892 -5.973 1.00 0.00 H new ATOM 0 HB VAL A 46 8.898 3.129 -7.025 1.00 0.00 H new ATOM 0 HG11 VAL A 46 9.914 4.449 -5.202 1.00 0.00 H new ATOM 0 HG12 VAL A 46 9.211 2.926 -4.607 1.00 0.00 H new ATOM 0 HG13 VAL A 46 10.973 3.075 -4.807 1.00 0.00 H new ATOM 0 HG21 VAL A 46 10.819 4.604 -7.486 1.00 0.00 H new ATOM 0 HG22 VAL A 46 11.926 3.240 -7.201 1.00 0.00 H new ATOM 0 HG23 VAL A 46 10.789 3.192 -8.569 1.00 0.00 H new ATOM 674 N PRO A 47 8.342 0.657 -8.381 1.00 0.00 N ATOM 675 CA PRO A 47 7.863 0.195 -9.692 1.00 0.00 C ATOM 676 C PRO A 47 8.248 1.153 -10.819 1.00 0.00 C ATOM 677 O PRO A 47 7.559 2.144 -11.069 1.00 0.00 O ATOM 678 CB PRO A 47 6.338 0.138 -9.524 1.00 0.00 C ATOM 679 CG PRO A 47 6.114 0.091 -8.053 1.00 0.00 C ATOM 680 CD PRO A 47 7.227 0.892 -7.447 1.00 0.00 C ATOM 0 HA PRO A 47 8.303 -0.762 -9.971 1.00 0.00 H new ATOM 0 HB2 PRO A 47 5.859 1.010 -9.968 1.00 0.00 H new ATOM 0 HB3 PRO A 47 5.919 -0.740 -10.015 1.00 0.00 H new ATOM 0 HG2 PRO A 47 5.142 0.510 -7.791 1.00 0.00 H new ATOM 0 HG3 PRO A 47 6.127 -0.936 -7.688 1.00 0.00 H new ATOM 0 HD2 PRO A 47 6.973 1.950 -7.378 1.00 0.00 H new ATOM 0 HD3 PRO A 47 7.466 0.555 -6.438 1.00 0.00 H new ATOM 688 N GLU A 48 9.358 0.850 -11.493 1.00 0.00 N ATOM 689 CA GLU A 48 9.843 1.683 -12.593 1.00 0.00 C ATOM 690 C GLU A 48 8.899 1.613 -13.793 1.00 0.00 C ATOM 691 O GLU A 48 8.705 2.607 -14.495 1.00 0.00 O ATOM 692 CB GLU A 48 11.251 1.248 -13.012 1.00 0.00 C ATOM 693 CG GLU A 48 12.242 1.188 -11.858 1.00 0.00 C ATOM 694 CD GLU A 48 13.519 1.956 -12.142 1.00 0.00 C ATOM 695 OE1 GLU A 48 13.524 3.190 -11.948 1.00 0.00 O ATOM 696 OE2 GLU A 48 14.514 1.323 -12.555 1.00 0.00 O ATOM 0 H GLU A 48 9.938 0.034 -11.296 1.00 0.00 H new ATOM 0 HA GLU A 48 9.878 2.714 -12.242 1.00 0.00 H new ATOM 0 HB2 GLU A 48 11.194 0.266 -13.481 1.00 0.00 H new ATOM 0 HB3 GLU A 48 11.626 1.940 -13.766 1.00 0.00 H new ATOM 0 HG2 GLU A 48 11.773 1.591 -10.960 1.00 0.00 H new ATOM 0 HG3 GLU A 48 12.488 0.147 -11.649 1.00 0.00 H new ATOM 703 N ASP A 49 8.310 0.437 -14.019 1.00 0.00 N ATOM 704 CA ASP A 49 7.383 0.242 -15.132 1.00 0.00 C ATOM 705 C ASP A 49 5.940 0.074 -14.645 1.00 0.00 C ATOM 706 O ASP A 49 5.001 0.230 -15.427 1.00 0.00 O ATOM 707 CB ASP A 49 7.798 -0.980 -15.957 1.00 0.00 C ATOM 708 CG ASP A 49 9.128 -0.783 -16.657 1.00 0.00 C ATOM 709 OD1 ASP A 49 9.157 -0.078 -17.687 1.00 0.00 O ATOM 710 OD2 ASP A 49 10.141 -1.332 -16.173 1.00 0.00 O ATOM 0 H ASP A 49 8.459 -0.393 -13.446 1.00 0.00 H new ATOM 0 HA ASP A 49 7.425 1.135 -15.756 1.00 0.00 H new ATOM 0 HB2 ASP A 49 7.860 -1.851 -15.304 1.00 0.00 H new ATOM 0 HB3 ASP A 49 7.028 -1.192 -16.699 1.00 0.00 H new ATOM 715 N GLN A 50 5.766 -0.249 -13.355 1.00 0.00 N ATOM 716 CA GLN A 50 4.438 -0.444 -12.778 1.00 0.00 C ATOM 717 C GLN A 50 3.692 -1.570 -13.500 1.00 0.00 C ATOM 718 O GLN A 50 2.573 -1.383 -13.987 1.00 0.00 O ATOM 719 CB GLN A 50 3.634 0.858 -12.835 1.00 0.00 C ATOM 720 CG GLN A 50 2.412 0.854 -11.933 1.00 0.00 C ATOM 721 CD GLN A 50 1.870 2.246 -11.674 1.00 0.00 C ATOM 722 OE1 GLN A 50 2.517 3.064 -11.021 1.00 0.00 O ATOM 723 NE2 GLN A 50 0.675 2.523 -12.183 1.00 0.00 N ATOM 0 H GLN A 50 6.533 -0.380 -12.695 1.00 0.00 H new ATOM 0 HA GLN A 50 4.557 -0.731 -11.733 1.00 0.00 H new ATOM 0 HB2 GLN A 50 4.281 1.688 -12.553 1.00 0.00 H new ATOM 0 HB3 GLN A 50 3.317 1.036 -13.863 1.00 0.00 H new ATOM 0 HG2 GLN A 50 1.632 0.244 -12.388 1.00 0.00 H new ATOM 0 HG3 GLN A 50 2.669 0.386 -10.983 1.00 0.00 H new ATOM 0 HE21 GLN A 50 0.172 1.815 -12.719 1.00 0.00 H new ATOM 0 HE22 GLN A 50 0.260 3.443 -12.038 1.00 0.00 H new ATOM 732 N SER A 51 4.328 -2.739 -13.567 1.00 0.00 N ATOM 733 CA SER A 51 3.743 -3.902 -14.227 1.00 0.00 C ATOM 734 C SER A 51 2.474 -4.359 -13.514 1.00 0.00 C ATOM 735 O SER A 51 2.462 -4.506 -12.291 1.00 0.00 O ATOM 736 CB SER A 51 4.755 -5.049 -14.273 1.00 0.00 C ATOM 737 OG SER A 51 5.523 -5.002 -15.463 1.00 0.00 O ATOM 0 H SER A 51 5.253 -2.904 -13.170 1.00 0.00 H new ATOM 0 HA SER A 51 3.480 -3.613 -15.245 1.00 0.00 H new ATOM 0 HB2 SER A 51 5.415 -4.991 -13.408 1.00 0.00 H new ATOM 0 HB3 SER A 51 4.232 -6.003 -14.211 1.00 0.00 H new ATOM 0 HG SER A 51 6.164 -5.744 -15.468 1.00 0.00 H new ATOM 743 N VAL A 52 1.409 -4.578 -14.293 1.00 0.00 N ATOM 744 CA VAL A 52 0.119 -5.017 -13.754 1.00 0.00 C ATOM 745 C VAL A 52 -0.543 -3.906 -12.934 1.00 0.00 C ATOM 746 O VAL A 52 0.136 -3.035 -12.388 1.00 0.00 O ATOM 747 CB VAL A 52 0.263 -6.284 -12.872 1.00 0.00 C ATOM 748 CG1 VAL A 52 -1.103 -6.839 -12.492 1.00 0.00 C ATOM 749 CG2 VAL A 52 1.092 -7.345 -13.586 1.00 0.00 C ATOM 0 H VAL A 52 1.417 -4.457 -15.306 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.510 -5.259 -14.611 1.00 0.00 H new ATOM 0 HB VAL A 52 0.782 -6.001 -11.956 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -0.976 -7.727 -11.873 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.660 -6.086 -11.935 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.653 -7.102 -13.396 1.00 0.00 H new ATOM 0 HG21 VAL A 52 1.181 -8.226 -12.950 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.604 -7.620 -14.521 1.00 0.00 H new ATOM 0 HG23 VAL A 52 2.085 -6.949 -13.798 1.00 0.00 H new ATOM 759 N GLU A 53 -1.874 -3.943 -12.853 1.00 0.00 N ATOM 760 CA GLU A 53 -2.620 -2.940 -12.098 1.00 0.00 C ATOM 761 C GLU A 53 -2.184 -2.926 -10.633 1.00 0.00 C ATOM 762 O GLU A 53 -1.905 -1.867 -10.077 1.00 0.00 O ATOM 763 CB GLU A 53 -4.132 -3.185 -12.201 1.00 0.00 C ATOM 764 CG GLU A 53 -4.577 -4.568 -11.736 1.00 0.00 C ATOM 765 CD GLU A 53 -5.885 -5.008 -12.370 1.00 0.00 C ATOM 766 OE1 GLU A 53 -5.980 -4.994 -13.616 1.00 0.00 O ATOM 767 OE2 GLU A 53 -6.814 -5.370 -11.617 1.00 0.00 O ATOM 0 H GLU A 53 -2.454 -4.654 -13.299 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.400 -1.965 -12.534 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.651 -2.431 -11.610 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.441 -3.046 -13.237 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.800 -5.294 -11.975 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.687 -4.564 -10.652 1.00 0.00 H new ATOM 774 N VAL A 54 -2.119 -4.106 -10.018 1.00 0.00 N ATOM 775 CA VAL A 54 -1.709 -4.218 -8.622 1.00 0.00 C ATOM 776 C VAL A 54 -0.430 -5.043 -8.486 1.00 0.00 C ATOM 777 O VAL A 54 -0.054 -5.783 -9.399 1.00 0.00 O ATOM 778 CB VAL A 54 -2.819 -4.848 -7.750 1.00 0.00 C ATOM 779 CG1 VAL A 54 -4.092 -4.015 -7.819 1.00 0.00 C ATOM 780 CG2 VAL A 54 -3.091 -6.287 -8.171 1.00 0.00 C ATOM 0 H VAL A 54 -2.345 -4.995 -10.464 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.520 -3.204 -8.269 1.00 0.00 H new ATOM 0 HB VAL A 54 -2.473 -4.860 -6.716 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -4.862 -4.475 -7.199 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -3.888 -3.008 -7.457 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -4.439 -3.966 -8.851 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -3.876 -6.708 -7.542 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -3.411 -6.307 -9.213 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -2.181 -6.877 -8.059 1.00 0.00 H new ATOM 790 N ASP A 55 0.233 -4.909 -7.339 1.00 0.00 N ATOM 791 CA ASP A 55 1.472 -5.635 -7.072 1.00 0.00 C ATOM 792 C ASP A 55 1.605 -5.949 -5.583 1.00 0.00 C ATOM 793 O ASP A 55 1.026 -5.260 -4.744 1.00 0.00 O ATOM 794 CB ASP A 55 2.675 -4.814 -7.547 1.00 0.00 C ATOM 795 CG ASP A 55 3.955 -5.628 -7.591 1.00 0.00 C ATOM 796 OD1 ASP A 55 4.158 -6.362 -8.582 1.00 0.00 O ATOM 797 OD2 ASP A 55 4.752 -5.534 -6.638 1.00 0.00 O ATOM 0 H ASP A 55 -0.069 -4.302 -6.577 1.00 0.00 H new ATOM 0 HA ASP A 55 1.445 -6.577 -7.620 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.468 -4.414 -8.540 1.00 0.00 H new ATOM 0 HB3 ASP A 55 2.814 -3.961 -6.883 1.00 0.00 H new ATOM 802 N ARG A 56 2.375 -6.988 -5.259 1.00 0.00 N ATOM 803 CA ARG A 56 2.581 -7.382 -3.867 1.00 0.00 C ATOM 804 C ARG A 56 3.858 -6.750 -3.320 1.00 0.00 C ATOM 805 O ARG A 56 4.925 -6.859 -3.928 1.00 0.00 O ATOM 806 CB ARG A 56 2.652 -8.907 -3.747 1.00 0.00 C ATOM 807 CG ARG A 56 2.332 -9.423 -2.351 1.00 0.00 C ATOM 808 CD ARG A 56 2.337 -10.944 -2.294 1.00 0.00 C ATOM 809 NE ARG A 56 0.986 -11.498 -2.190 1.00 0.00 N ATOM 810 CZ ARG A 56 0.223 -11.820 -3.240 1.00 0.00 C ATOM 811 NH1 ARG A 56 0.674 -11.655 -4.482 1.00 0.00 N ATOM 812 NH2 ARG A 56 -0.995 -12.314 -3.047 1.00 0.00 N ATOM 0 H ARG A 56 2.864 -7.569 -5.939 1.00 0.00 H new ATOM 0 HA ARG A 56 1.735 -7.026 -3.279 1.00 0.00 H new ATOM 0 HB2 ARG A 56 1.956 -9.352 -4.458 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.651 -9.239 -4.028 1.00 0.00 H new ATOM 0 HG2 ARG A 56 3.062 -9.031 -1.643 1.00 0.00 H new ATOM 0 HG3 ARG A 56 1.355 -9.051 -2.041 1.00 0.00 H new ATOM 0 HD2 ARG A 56 2.821 -11.338 -3.187 1.00 0.00 H new ATOM 0 HD3 ARG A 56 2.929 -11.272 -1.440 1.00 0.00 H new ATOM 0 HE ARG A 56 0.602 -11.648 -1.257 1.00 0.00 H new ATOM 0 HH11 ARG A 56 1.609 -11.280 -4.639 1.00 0.00 H new ATOM 0 HH12 ARG A 56 0.084 -11.904 -5.276 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -1.347 -12.447 -2.099 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -1.578 -12.560 -3.847 1.00 0.00 H new ATOM 826 N VAL A 57 3.738 -6.076 -2.179 1.00 0.00 N ATOM 827 CA VAL A 57 4.875 -5.404 -1.555 1.00 0.00 C ATOM 828 C VAL A 57 4.984 -5.732 -0.063 1.00 0.00 C ATOM 829 O VAL A 57 4.057 -6.285 0.530 1.00 0.00 O ATOM 830 CB VAL A 57 4.779 -3.872 -1.734 1.00 0.00 C ATOM 831 CG1 VAL A 57 5.043 -3.479 -3.182 1.00 0.00 C ATOM 832 CG2 VAL A 57 3.421 -3.355 -1.279 1.00 0.00 C ATOM 0 H VAL A 57 2.862 -5.980 -1.666 1.00 0.00 H new ATOM 0 HA VAL A 57 5.770 -5.773 -2.056 1.00 0.00 H new ATOM 0 HB VAL A 57 5.545 -3.413 -1.109 1.00 0.00 H new ATOM 0 HG11 VAL A 57 4.970 -2.396 -3.284 1.00 0.00 H new ATOM 0 HG12 VAL A 57 6.042 -3.804 -3.471 1.00 0.00 H new ATOM 0 HG13 VAL A 57 4.306 -3.955 -3.828 1.00 0.00 H new ATOM 0 HG21 VAL A 57 3.379 -2.274 -1.415 1.00 0.00 H new ATOM 0 HG22 VAL A 57 2.636 -3.826 -1.870 1.00 0.00 H new ATOM 0 HG23 VAL A 57 3.275 -3.594 -0.226 1.00 0.00 H new ATOM 842 N LYS A 58 6.126 -5.387 0.537 1.00 0.00 N ATOM 843 CA LYS A 58 6.364 -5.638 1.962 1.00 0.00 C ATOM 844 C LYS A 58 6.199 -4.353 2.771 1.00 0.00 C ATOM 845 O LYS A 58 6.611 -3.277 2.330 1.00 0.00 O ATOM 846 CB LYS A 58 7.771 -6.210 2.193 1.00 0.00 C ATOM 847 CG LYS A 58 8.263 -7.129 1.082 1.00 0.00 C ATOM 848 CD LYS A 58 7.557 -8.478 1.114 1.00 0.00 C ATOM 849 CE LYS A 58 6.713 -8.697 -0.134 1.00 0.00 C ATOM 850 NZ LYS A 58 6.351 -10.131 -0.322 1.00 0.00 N ATOM 0 H LYS A 58 6.903 -4.932 0.057 1.00 0.00 H new ATOM 0 HA LYS A 58 5.627 -6.369 2.295 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.473 -5.384 2.303 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.777 -6.761 3.134 1.00 0.00 H new ATOM 0 HG2 LYS A 58 8.096 -6.654 0.116 1.00 0.00 H new ATOM 0 HG3 LYS A 58 9.338 -7.278 1.182 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.296 -9.275 1.199 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.922 -8.537 1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.804 -8.100 -0.065 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.261 -8.344 -1.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.366 -10.363 -1.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.036 -10.731 0.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.398 -10.301 0.058 1.00 0.00 H new ATOM 864 N VAL A 59 5.600 -4.472 3.955 1.00 0.00 N ATOM 865 CA VAL A 59 5.385 -3.319 4.829 1.00 0.00 C ATOM 866 C VAL A 59 6.116 -3.490 6.158 1.00 0.00 C ATOM 867 O VAL A 59 6.175 -4.592 6.709 1.00 0.00 O ATOM 868 CB VAL A 59 3.885 -3.077 5.106 1.00 0.00 C ATOM 869 CG1 VAL A 59 3.216 -2.429 3.904 1.00 0.00 C ATOM 870 CG2 VAL A 59 3.188 -4.378 5.481 1.00 0.00 C ATOM 0 H VAL A 59 5.255 -5.355 4.331 1.00 0.00 H new ATOM 0 HA VAL A 59 5.787 -2.453 4.302 1.00 0.00 H new ATOM 0 HB VAL A 59 3.799 -2.394 5.951 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.160 -2.267 4.119 1.00 0.00 H new ATOM 0 HG12 VAL A 59 3.694 -1.473 3.693 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.314 -3.083 3.037 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.133 -4.183 5.672 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.283 -5.091 4.662 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.648 -4.792 6.378 1.00 0.00 H new ATOM 880 N LEU A 60 6.670 -2.391 6.670 1.00 0.00 N ATOM 881 CA LEU A 60 7.398 -2.415 7.935 1.00 0.00 C ATOM 882 C LEU A 60 6.611 -1.699 9.029 1.00 0.00 C ATOM 883 O LEU A 60 6.387 -0.489 8.953 1.00 0.00 O ATOM 884 CB LEU A 60 8.775 -1.765 7.773 1.00 0.00 C ATOM 885 CG LEU A 60 9.962 -2.732 7.820 1.00 0.00 C ATOM 886 CD1 LEU A 60 9.985 -3.494 9.137 1.00 0.00 C ATOM 887 CD2 LEU A 60 9.911 -3.695 6.642 1.00 0.00 C ATOM 0 H LEU A 60 6.628 -1.473 6.227 1.00 0.00 H new ATOM 0 HA LEU A 60 7.530 -3.457 8.227 1.00 0.00 H new ATOM 0 HB2 LEU A 60 8.798 -1.232 6.822 1.00 0.00 H new ATOM 0 HB3 LEU A 60 8.902 -1.020 8.559 1.00 0.00 H new ATOM 0 HG LEU A 60 10.881 -2.150 7.749 1.00 0.00 H new ATOM 0 HD11 LEU A 60 10.836 -4.175 9.149 1.00 0.00 H new ATOM 0 HD12 LEU A 60 10.073 -2.789 9.964 1.00 0.00 H new ATOM 0 HD13 LEU A 60 9.062 -4.065 9.243 1.00 0.00 H new ATOM 0 HD21 LEU A 60 10.762 -4.375 6.691 1.00 0.00 H new ATOM 0 HD22 LEU A 60 8.985 -4.269 6.681 1.00 0.00 H new ATOM 0 HD23 LEU A 60 9.950 -3.132 5.710 1.00 0.00 H new ATOM 899 N ARG A 61 6.196 -2.452 10.046 1.00 0.00 N ATOM 900 CA ARG A 61 5.434 -1.887 11.160 1.00 0.00 C ATOM 901 C ARG A 61 6.311 -0.974 12.025 1.00 0.00 C ATOM 902 O ARG A 61 5.895 0.126 12.392 1.00 0.00 O ATOM 903 CB ARG A 61 4.814 -2.999 12.018 1.00 0.00 C ATOM 904 CG ARG A 61 5.812 -4.038 12.516 1.00 0.00 C ATOM 905 CD ARG A 61 6.184 -3.802 13.971 1.00 0.00 C ATOM 906 NE ARG A 61 6.084 -5.022 14.772 1.00 0.00 N ATOM 907 CZ ARG A 61 6.672 -5.187 15.959 1.00 0.00 C ATOM 908 NH1 ARG A 61 7.403 -4.211 16.492 1.00 0.00 N ATOM 909 NH2 ARG A 61 6.526 -6.333 16.616 1.00 0.00 N ATOM 0 H ARG A 61 6.374 -3.453 10.122 1.00 0.00 H new ATOM 0 HA ARG A 61 4.629 -1.285 10.738 1.00 0.00 H new ATOM 0 HB2 ARG A 61 4.320 -2.546 12.877 1.00 0.00 H new ATOM 0 HB3 ARG A 61 4.042 -3.503 11.436 1.00 0.00 H new ATOM 0 HG2 ARG A 61 5.386 -5.035 12.406 1.00 0.00 H new ATOM 0 HG3 ARG A 61 6.711 -4.005 11.900 1.00 0.00 H new ATOM 0 HD2 ARG A 61 7.202 -3.416 14.026 1.00 0.00 H new ATOM 0 HD3 ARG A 61 5.530 -3.038 14.392 1.00 0.00 H new ATOM 0 HE ARG A 61 5.531 -5.794 14.401 1.00 0.00 H new ATOM 0 HH11 ARG A 61 7.517 -3.329 15.993 1.00 0.00 H new ATOM 0 HH12 ARG A 61 7.849 -4.345 17.399 1.00 0.00 H new ATOM 0 HH21 ARG A 61 5.966 -7.084 16.213 1.00 0.00 H new ATOM 0 HH22 ARG A 61 6.974 -6.461 17.523 1.00 0.00 H new ATOM 923 N LEU A 62 7.524 -1.438 12.339 1.00 0.00 N ATOM 924 CA LEU A 62 8.462 -0.668 13.155 1.00 0.00 C ATOM 925 C LEU A 62 9.801 -1.398 13.270 1.00 0.00 C ATOM 926 O LEU A 62 9.949 -2.318 14.078 1.00 0.00 O ATOM 927 CB LEU A 62 7.883 -0.413 14.553 1.00 0.00 C ATOM 928 CG LEU A 62 8.466 0.794 15.292 1.00 0.00 C ATOM 929 CD1 LEU A 62 7.840 2.088 14.790 1.00 0.00 C ATOM 930 CD2 LEU A 62 8.261 0.648 16.794 1.00 0.00 C ATOM 0 H LEU A 62 7.878 -2.346 12.039 1.00 0.00 H new ATOM 0 HA LEU A 62 8.626 0.291 12.664 1.00 0.00 H new ATOM 0 HB2 LEU A 62 6.805 -0.277 14.463 1.00 0.00 H new ATOM 0 HB3 LEU A 62 8.042 -1.303 15.162 1.00 0.00 H new ATOM 0 HG LEU A 62 9.537 0.834 15.091 1.00 0.00 H new ATOM 0 HD11 LEU A 62 8.269 2.933 15.329 1.00 0.00 H new ATOM 0 HD12 LEU A 62 8.039 2.199 13.724 1.00 0.00 H new ATOM 0 HD13 LEU A 62 6.763 2.060 14.957 1.00 0.00 H new ATOM 0 HD21 LEU A 62 8.681 1.515 17.305 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.195 0.581 17.011 1.00 0.00 H new ATOM 0 HD23 LEU A 62 8.760 -0.256 17.143 1.00 0.00 H new ATOM 942 N ILE A 63 10.770 -0.986 12.453 1.00 0.00 N ATOM 943 CA ILE A 63 12.095 -1.603 12.460 1.00 0.00 C ATOM 944 C ILE A 63 13.065 -0.824 13.345 1.00 0.00 C ATOM 945 O ILE A 63 13.035 0.408 13.384 1.00 0.00 O ATOM 946 CB ILE A 63 12.677 -1.725 11.032 1.00 0.00 C ATOM 947 CG1 ILE A 63 14.009 -2.484 11.052 1.00 0.00 C ATOM 948 CG2 ILE A 63 12.851 -0.352 10.392 1.00 0.00 C ATOM 949 CD1 ILE A 63 13.873 -3.941 11.438 1.00 0.00 C ATOM 0 H ILE A 63 10.662 -0.228 11.779 1.00 0.00 H new ATOM 0 HA ILE A 63 11.972 -2.606 12.869 1.00 0.00 H new ATOM 0 HB ILE A 63 11.968 -2.291 10.428 1.00 0.00 H new ATOM 0 HG12 ILE A 63 14.468 -2.420 10.066 1.00 0.00 H new ATOM 0 HG13 ILE A 63 14.686 -1.994 11.751 1.00 0.00 H new ATOM 0 HG21 ILE A 63 13.262 -0.468 9.389 1.00 0.00 H new ATOM 0 HG22 ILE A 63 11.884 0.147 10.333 1.00 0.00 H new ATOM 0 HG23 ILE A 63 13.532 0.247 10.996 1.00 0.00 H new ATOM 0 HD11 ILE A 63 14.856 -4.413 11.430 1.00 0.00 H new ATOM 0 HD12 ILE A 63 13.443 -4.014 12.437 1.00 0.00 H new ATOM 0 HD13 ILE A 63 13.222 -4.447 10.725 1.00 0.00 H new ATOM 961 N LYS A 64 13.924 -1.555 14.053 1.00 0.00 N ATOM 962 CA LYS A 64 14.911 -0.940 14.944 1.00 0.00 C ATOM 963 C LYS A 64 15.982 -1.947 15.386 1.00 0.00 C ATOM 964 O LYS A 64 16.467 -1.887 16.518 1.00 0.00 O ATOM 965 CB LYS A 64 14.209 -0.347 16.172 1.00 0.00 C ATOM 966 CG LYS A 64 14.762 1.004 16.599 1.00 0.00 C ATOM 967 CD LYS A 64 13.705 1.839 17.306 1.00 0.00 C ATOM 968 CE LYS A 64 14.312 3.062 17.975 1.00 0.00 C ATOM 969 NZ LYS A 64 13.666 3.356 19.286 1.00 0.00 N ATOM 0 H LYS A 64 13.958 -2.574 14.028 1.00 0.00 H new ATOM 0 HA LYS A 64 15.411 -0.145 14.390 1.00 0.00 H new ATOM 0 HB2 LYS A 64 13.146 -0.243 15.957 1.00 0.00 H new ATOM 0 HB3 LYS A 64 14.299 -1.046 17.004 1.00 0.00 H new ATOM 0 HG2 LYS A 64 15.615 0.857 17.262 1.00 0.00 H new ATOM 0 HG3 LYS A 64 15.128 1.542 15.724 1.00 0.00 H new ATOM 0 HD2 LYS A 64 12.949 2.155 16.587 1.00 0.00 H new ATOM 0 HD3 LYS A 64 13.199 1.229 18.054 1.00 0.00 H new ATOM 0 HE2 LYS A 64 15.380 2.902 18.124 1.00 0.00 H new ATOM 0 HE3 LYS A 64 14.208 3.925 17.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 14.108 4.197 19.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 12.652 3.534 19.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 13.787 2.543 19.923 1.00 0.00 H new ATOM 983 N GLY A 65 16.348 -2.866 14.487 1.00 0.00 N ATOM 984 CA GLY A 65 17.356 -3.863 14.808 1.00 0.00 C ATOM 985 C GLY A 65 16.830 -4.952 15.729 1.00 0.00 C ATOM 986 O GLY A 65 16.338 -4.665 16.823 1.00 0.00 O ATOM 0 H GLY A 65 15.963 -2.935 13.545 1.00 0.00 H new ATOM 0 HA2 GLY A 65 17.719 -4.317 13.886 1.00 0.00 H new ATOM 0 HA3 GLY A 65 18.208 -3.374 15.280 1.00 0.00 H new ATOM 990 N GLY A 66 16.934 -6.205 15.284 1.00 0.00 N ATOM 991 CA GLY A 66 16.461 -7.324 16.083 1.00 0.00 C ATOM 992 C GLY A 66 16.887 -8.667 15.519 1.00 0.00 C ATOM 993 O GLY A 66 17.331 -9.528 16.307 1.00 0.00 O ATOM 0 H GLY A 66 17.338 -6.464 14.384 1.00 0.00 H new ATOM 0 HA2 GLY A 66 16.840 -7.225 17.100 1.00 0.00 H new ATOM 0 HA3 GLY A 66 15.373 -7.288 16.143 1.00 0.00 H new TER 997 GLY A 66