USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 237 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 1 GLY N :NH3+ -120:sc= 0.0941 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 67:sc= 0.78 USER MOD Single : A 7 GLN : amide:sc= -0.286 X(o=-0.29,f=-0.31) USER MOD Single : A 11 ASN : amide:sc= 0.166 X(o=0.17,f=0) USER MOD Single : A 20 GLN : amide:sc= -0.0934 X(o=-0.093,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.326 0.159 -0.127 1.00 0.00 N ATOM 2 CA GLY A 1 1.358 0.011 -1.137 1.00 0.00 C ATOM 3 C GLY A 1 2.171 1.277 -1.326 1.00 0.00 C ATOM 4 O GLY A 1 1.902 2.295 -0.690 1.00 0.00 O ATOM 0 H1 GLY A 1 0.485 -0.531 0.635 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.359 1.122 0.265 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.606 -0.008 -0.556 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.023 -0.805 -0.855 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.897 -0.266 -2.085 1.00 0.00 H new ATOM 10 N ALA A 2 3.169 1.212 -2.201 1.00 0.00 N ATOM 11 CA ALA A 2 4.023 2.362 -2.471 1.00 0.00 C ATOM 12 C ALA A 2 3.255 3.457 -3.203 1.00 0.00 C ATOM 13 O ALA A 2 3.327 4.629 -2.837 1.00 0.00 O ATOM 14 CB ALA A 2 5.240 1.937 -3.280 1.00 0.00 C ATOM 0 H ALA A 2 3.406 0.376 -2.735 1.00 0.00 H new ATOM 0 HA ALA A 2 4.358 2.767 -1.516 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.869 2.806 -3.474 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.809 1.195 -2.719 1.00 0.00 H new ATOM 0 HB3 ALA A 2 4.915 1.505 -4.227 1.00 0.00 H new ATOM 20 N MET A 3 2.520 3.066 -4.239 1.00 0.00 N ATOM 21 CA MET A 3 1.738 4.015 -5.023 1.00 0.00 C ATOM 22 C MET A 3 0.826 4.842 -4.122 1.00 0.00 C ATOM 23 O MET A 3 0.682 6.050 -4.309 1.00 0.00 O ATOM 24 CB MET A 3 0.904 3.278 -6.073 1.00 0.00 C ATOM 25 CG MET A 3 0.195 4.206 -7.046 1.00 0.00 C ATOM 26 SD MET A 3 -0.346 3.360 -8.544 1.00 0.00 S ATOM 27 CE MET A 3 0.223 4.501 -9.801 1.00 0.00 C ATOM 0 H MET A 3 2.450 2.099 -4.555 1.00 0.00 H new ATOM 0 HA MET A 3 2.430 4.689 -5.527 1.00 0.00 H new ATOM 0 HB2 MET A 3 1.553 2.604 -6.633 1.00 0.00 H new ATOM 0 HB3 MET A 3 0.162 2.659 -5.568 1.00 0.00 H new ATOM 0 HG2 MET A 3 -0.669 4.652 -6.553 1.00 0.00 H new ATOM 0 HG3 MET A 3 0.864 5.023 -7.316 1.00 0.00 H new ATOM 0 HE1 MET A 3 -0.038 4.116 -10.787 1.00 0.00 H new ATOM 0 HE2 MET A 3 -0.251 5.471 -9.653 1.00 0.00 H new ATOM 0 HE3 MET A 3 1.305 4.611 -9.729 1.00 0.00 H new ATOM 37 N ALA A 4 0.212 4.183 -3.144 1.00 0.00 N ATOM 38 CA ALA A 4 -0.684 4.858 -2.214 1.00 0.00 C ATOM 39 C ALA A 4 0.082 5.826 -1.318 1.00 0.00 C ATOM 40 O ALA A 4 -0.412 6.904 -0.985 1.00 0.00 O ATOM 41 CB ALA A 4 -1.436 3.838 -1.371 1.00 0.00 C ATOM 0 H ALA A 4 0.319 3.183 -2.976 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.404 5.434 -2.795 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -2.102 4.356 -0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.022 3.189 -2.022 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -0.724 3.237 -0.806 1.00 0.00 H new ATOM 47 N THR A 5 1.291 5.434 -0.929 1.00 0.00 N ATOM 48 CA THR A 5 2.125 6.265 -0.070 1.00 0.00 C ATOM 49 C THR A 5 2.413 7.613 -0.721 1.00 0.00 C ATOM 50 O THR A 5 2.499 8.635 -0.041 1.00 0.00 O ATOM 51 CB THR A 5 3.460 5.571 0.259 1.00 0.00 C ATOM 52 OG1 THR A 5 3.214 4.310 0.892 1.00 0.00 O ATOM 53 CG2 THR A 5 4.313 6.443 1.168 1.00 0.00 C ATOM 0 H THR A 5 1.715 4.545 -1.196 1.00 0.00 H new ATOM 0 HA THR A 5 1.569 6.422 0.854 1.00 0.00 H new ATOM 0 HB THR A 5 4.000 5.409 -0.674 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.794 3.699 0.252 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.251 5.932 1.387 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.523 7.390 0.671 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.777 6.632 2.098 1.00 0.00 H new ATOM 61 N ARG A 6 2.560 7.607 -2.042 1.00 0.00 N ATOM 62 CA ARG A 6 2.838 8.830 -2.785 1.00 0.00 C ATOM 63 C ARG A 6 1.657 9.793 -2.711 1.00 0.00 C ATOM 64 O ARG A 6 1.795 10.924 -2.247 1.00 0.00 O ATOM 65 CB ARG A 6 3.153 8.504 -4.246 1.00 0.00 C ATOM 66 CG ARG A 6 3.875 9.624 -4.978 1.00 0.00 C ATOM 67 CD ARG A 6 4.262 9.208 -6.389 1.00 0.00 C ATOM 68 NE ARG A 6 4.823 10.319 -7.153 1.00 0.00 N ATOM 69 CZ ARG A 6 6.075 10.744 -7.021 1.00 0.00 C ATOM 70 NH1 ARG A 6 6.892 10.153 -6.160 1.00 0.00 N ATOM 71 NH2 ARG A 6 6.511 11.762 -7.752 1.00 0.00 N ATOM 0 H ARG A 6 2.491 6.769 -2.619 1.00 0.00 H new ATOM 0 HA ARG A 6 3.705 9.311 -2.332 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.765 7.603 -4.285 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.223 8.280 -4.768 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.235 10.505 -5.020 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.769 9.906 -4.422 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.989 8.397 -6.341 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.385 8.819 -6.906 1.00 0.00 H new ATOM 0 HE ARG A 6 4.221 10.795 -7.825 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.560 9.370 -5.597 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.853 10.481 -6.061 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.885 12.218 -8.415 1.00 0.00 H new ATOM 0 HH22 ARG A 6 7.472 12.088 -7.650 1.00 0.00 H new ATOM 85 N GLN A 7 0.497 9.335 -3.171 1.00 0.00 N ATOM 86 CA GLN A 7 -0.708 10.156 -3.158 1.00 0.00 C ATOM 87 C GLN A 7 -1.076 10.559 -1.734 1.00 0.00 C ATOM 88 O GLN A 7 -1.717 11.586 -1.515 1.00 0.00 O ATOM 89 CB GLN A 7 -1.871 9.402 -3.804 1.00 0.00 C ATOM 90 CG GLN A 7 -2.977 10.312 -4.314 1.00 0.00 C ATOM 91 CD GLN A 7 -2.483 11.313 -5.340 1.00 0.00 C ATOM 92 OE1 GLN A 7 -1.776 10.955 -6.283 1.00 0.00 O ATOM 93 NE2 GLN A 7 -2.853 12.575 -5.163 1.00 0.00 N ATOM 0 H GLN A 7 0.366 8.400 -3.557 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.508 11.061 -3.732 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -1.491 8.806 -4.634 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.290 8.706 -3.077 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.767 9.705 -4.756 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.419 10.847 -3.473 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.440 12.828 -4.368 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -2.551 13.292 -5.822 1.00 0.00 H new ATOM 102 N ALA A 8 -0.666 9.743 -0.768 1.00 0.00 N ATOM 103 CA ALA A 8 -0.951 10.015 0.635 1.00 0.00 C ATOM 104 C ALA A 8 -0.501 11.419 1.024 1.00 0.00 C ATOM 105 O ALA A 8 -1.214 12.139 1.722 1.00 0.00 O ATOM 106 CB ALA A 8 -0.278 8.978 1.521 1.00 0.00 C ATOM 0 H ALA A 8 -0.135 8.888 -0.932 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.030 9.955 0.780 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.499 9.194 2.566 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.652 7.986 1.268 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.800 9.010 1.364 1.00 0.00 H new ATOM 112 N ARG A 9 0.688 11.802 0.569 1.00 0.00 N ATOM 113 CA ARG A 9 1.234 13.119 0.871 1.00 0.00 C ATOM 114 C ARG A 9 0.255 14.219 0.471 1.00 0.00 C ATOM 115 O ARG A 9 0.248 15.301 1.058 1.00 0.00 O ATOM 116 CB ARG A 9 2.567 13.320 0.147 1.00 0.00 C ATOM 117 CG ARG A 9 3.666 12.384 0.623 1.00 0.00 C ATOM 118 CD ARG A 9 4.108 12.719 2.039 1.00 0.00 C ATOM 119 NE ARG A 9 4.677 14.061 2.132 1.00 0.00 N ATOM 120 CZ ARG A 9 5.043 14.627 3.277 1.00 0.00 C ATOM 121 NH1 ARG A 9 4.899 13.970 4.420 1.00 0.00 N ATOM 122 NH2 ARG A 9 5.553 15.852 3.280 1.00 0.00 N ATOM 0 H ARG A 9 1.291 11.218 -0.010 1.00 0.00 H new ATOM 0 HA ARG A 9 1.400 13.178 1.947 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.415 13.174 -0.923 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.894 14.351 0.285 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.310 11.354 0.586 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.520 12.451 -0.051 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.255 12.639 2.713 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.846 11.989 2.371 1.00 0.00 H new ATOM 0 HE ARG A 9 4.800 14.593 1.270 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.507 13.028 4.421 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.181 14.406 5.298 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.664 16.360 2.403 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.834 16.285 4.160 1.00 0.00 H new ATOM 136 N ARG A 10 -0.570 13.933 -0.531 1.00 0.00 N ATOM 137 CA ARG A 10 -1.552 14.898 -1.011 1.00 0.00 C ATOM 138 C ARG A 10 -2.824 14.843 -0.169 1.00 0.00 C ATOM 139 O ARG A 10 -3.540 15.836 -0.044 1.00 0.00 O ATOM 140 CB ARG A 10 -1.887 14.630 -2.479 1.00 0.00 C ATOM 141 CG ARG A 10 -2.412 15.851 -3.217 1.00 0.00 C ATOM 142 CD ARG A 10 -1.277 16.677 -3.804 1.00 0.00 C ATOM 143 NE ARG A 10 -0.850 16.172 -5.106 1.00 0.00 N ATOM 144 CZ ARG A 10 0.015 16.804 -5.891 1.00 0.00 C ATOM 145 NH1 ARG A 10 0.542 17.959 -5.508 1.00 0.00 N ATOM 146 NH2 ARG A 10 0.355 16.281 -7.062 1.00 0.00 N ATOM 0 H ARG A 10 -0.578 13.041 -1.026 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.120 15.894 -0.921 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.993 14.266 -2.986 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.631 13.835 -2.534 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.084 15.534 -4.015 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.997 16.467 -2.534 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.598 17.714 -3.905 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.431 16.670 -3.117 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.237 15.286 -5.430 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.283 18.364 -4.608 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.206 18.442 -6.113 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.048 15.393 -7.360 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.019 16.767 -7.664 1.00 0.00 H new ATOM 160 N ASN A 11 -3.098 13.676 0.405 1.00 0.00 N ATOM 161 CA ASN A 11 -4.283 13.492 1.233 1.00 0.00 C ATOM 162 C ASN A 11 -4.160 14.269 2.540 1.00 0.00 C ATOM 163 O ASN A 11 -5.154 14.753 3.082 1.00 0.00 O ATOM 164 CB ASN A 11 -4.498 12.006 1.529 1.00 0.00 C ATOM 165 CG ASN A 11 -5.316 11.315 0.456 1.00 0.00 C ATOM 166 OD1 ASN A 11 -6.532 11.172 0.582 1.00 0.00 O ATOM 167 ND2 ASN A 11 -4.650 10.881 -0.608 1.00 0.00 N ATOM 0 H ASN A 11 -2.515 12.844 0.312 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.143 13.875 0.683 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.530 11.512 1.618 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -5.000 11.899 2.490 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.147 10.408 -1.363 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -3.642 11.021 -0.671 1.00 0.00 H new ATOM 174 N ARG A 12 -2.935 14.385 3.040 1.00 0.00 N ATOM 175 CA ARG A 12 -2.682 15.104 4.283 1.00 0.00 C ATOM 176 C ARG A 12 -3.276 16.508 4.230 1.00 0.00 C ATOM 177 O ARG A 12 -4.085 16.883 5.079 1.00 0.00 O ATOM 178 CB ARG A 12 -1.178 15.184 4.554 1.00 0.00 C ATOM 179 CG ARG A 12 -0.487 13.831 4.558 1.00 0.00 C ATOM 180 CD ARG A 12 -1.038 12.927 5.650 1.00 0.00 C ATOM 181 NE ARG A 12 -0.141 11.812 5.942 1.00 0.00 N ATOM 182 CZ ARG A 12 -0.326 10.964 6.947 1.00 0.00 C ATOM 183 NH1 ARG A 12 -1.370 11.103 7.753 1.00 0.00 N ATOM 184 NH2 ARG A 12 0.534 9.974 7.149 1.00 0.00 N ATOM 0 H ARG A 12 -2.102 13.990 2.604 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.162 14.556 5.094 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.714 15.817 3.797 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.016 15.668 5.517 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.617 13.352 3.588 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.584 13.969 4.704 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.198 13.510 6.557 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.010 12.540 5.344 1.00 0.00 H new ATOM 0 HE ARG A 12 0.672 11.677 5.341 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.033 11.863 7.602 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.509 10.450 8.524 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.339 9.864 6.532 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.391 9.323 7.921 1.00 0.00 H new ATOM 198 N ARG A 13 -2.867 17.281 3.229 1.00 0.00 N ATOM 199 CA ARG A 13 -3.357 18.644 3.066 1.00 0.00 C ATOM 200 C ARG A 13 -4.829 18.648 2.663 1.00 0.00 C ATOM 201 O ARG A 13 -5.577 19.559 3.017 1.00 0.00 O ATOM 202 CB ARG A 13 -2.527 19.385 2.016 1.00 0.00 C ATOM 203 CG ARG A 13 -2.404 18.638 0.699 1.00 0.00 C ATOM 204 CD ARG A 13 -1.792 19.514 -0.383 1.00 0.00 C ATOM 205 NE ARG A 13 -0.628 18.885 -1.003 1.00 0.00 N ATOM 206 CZ ARG A 13 0.586 18.894 -0.464 1.00 0.00 C ATOM 207 NH1 ARG A 13 0.794 19.495 0.699 1.00 0.00 N ATOM 208 NH2 ARG A 13 1.594 18.300 -1.088 1.00 0.00 N ATOM 0 H ARG A 13 -2.197 16.986 2.519 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.259 19.156 4.023 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -2.978 20.360 1.830 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.529 19.566 2.416 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.789 17.749 0.840 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.389 18.297 0.379 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.541 19.723 -1.147 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -1.500 20.472 0.048 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.755 18.413 -1.898 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.021 19.952 1.182 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.727 19.500 1.111 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.437 17.836 -1.983 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.526 18.307 -0.673 1.00 0.00 H new ATOM 222 N ARG A 14 -5.236 17.624 1.919 1.00 0.00 N ATOM 223 CA ARG A 14 -6.617 17.511 1.466 1.00 0.00 C ATOM 224 C ARG A 14 -7.586 17.644 2.637 1.00 0.00 C ATOM 225 O ARG A 14 -8.442 18.529 2.649 1.00 0.00 O ATOM 226 CB ARG A 14 -6.836 16.172 0.759 1.00 0.00 C ATOM 227 CG ARG A 14 -8.016 16.175 -0.199 1.00 0.00 C ATOM 228 CD ARG A 14 -7.598 16.609 -1.596 1.00 0.00 C ATOM 229 NE ARG A 14 -7.691 18.056 -1.769 1.00 0.00 N ATOM 230 CZ ARG A 14 -7.612 18.661 -2.949 1.00 0.00 C ATOM 231 NH1 ARG A 14 -7.440 17.948 -4.054 1.00 0.00 N ATOM 232 NH2 ARG A 14 -7.705 19.983 -3.026 1.00 0.00 N ATOM 0 H ARG A 14 -4.629 16.862 1.618 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.810 18.322 0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.933 15.909 0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.989 15.396 1.509 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -8.454 15.178 -0.242 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.789 16.846 0.176 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.574 16.286 -1.785 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.230 16.114 -2.334 1.00 0.00 H new ATOM 0 HE ARG A 14 -7.824 18.633 -0.939 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.368 16.932 -3.999 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.380 18.416 -4.958 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.837 20.535 -2.179 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.644 20.447 -3.933 1.00 0.00 H new ATOM 246 N ARG A 15 -7.445 16.759 3.619 1.00 0.00 N ATOM 247 CA ARG A 15 -8.309 16.777 4.793 1.00 0.00 C ATOM 248 C ARG A 15 -8.300 18.153 5.454 1.00 0.00 C ATOM 249 O ARG A 15 -9.349 18.682 5.822 1.00 0.00 O ATOM 250 CB ARG A 15 -7.862 15.714 5.798 1.00 0.00 C ATOM 251 CG ARG A 15 -8.997 15.156 6.640 1.00 0.00 C ATOM 252 CD ARG A 15 -9.957 14.327 5.802 1.00 0.00 C ATOM 253 NE ARG A 15 -9.286 13.208 5.146 1.00 0.00 N ATOM 254 CZ ARG A 15 -8.886 12.114 5.785 1.00 0.00 C ATOM 255 NH1 ARG A 15 -9.090 11.992 7.089 1.00 0.00 N ATOM 256 NH2 ARG A 15 -8.282 11.139 5.118 1.00 0.00 N ATOM 0 H ARG A 15 -6.741 16.021 3.625 1.00 0.00 H new ATOM 0 HA ARG A 15 -9.326 16.555 4.468 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -7.384 14.896 5.260 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -7.109 16.144 6.458 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.588 14.541 7.442 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -9.539 15.976 7.111 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.757 13.948 6.437 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.422 14.963 5.049 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.115 13.270 4.142 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -9.555 12.739 7.605 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.782 11.151 7.577 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.125 11.229 4.114 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.975 10.299 5.609 1.00 0.00 H new ATOM 270 N TRP A 16 -7.111 18.725 5.601 1.00 0.00 N ATOM 271 CA TRP A 16 -6.965 20.038 6.218 1.00 0.00 C ATOM 272 C TRP A 16 -7.853 21.066 5.526 1.00 0.00 C ATOM 273 O TRP A 16 -8.401 21.961 6.170 1.00 0.00 O ATOM 274 CB TRP A 16 -5.505 20.490 6.166 1.00 0.00 C ATOM 275 CG TRP A 16 -5.288 21.863 6.726 1.00 0.00 C ATOM 276 CD1 TRP A 16 -5.546 22.279 8.001 1.00 0.00 C ATOM 277 CD2 TRP A 16 -4.770 23.001 6.029 1.00 0.00 C ATOM 278 NE1 TRP A 16 -5.220 23.606 8.138 1.00 0.00 N ATOM 279 CE2 TRP A 16 -4.741 24.072 6.943 1.00 0.00 C ATOM 280 CE3 TRP A 16 -4.326 23.219 4.722 1.00 0.00 C ATOM 281 CZ2 TRP A 16 -4.286 25.340 6.589 1.00 0.00 C ATOM 282 CZ3 TRP A 16 -3.876 24.477 4.372 1.00 0.00 C ATOM 283 CH2 TRP A 16 -3.858 25.525 5.303 1.00 0.00 C ATOM 0 H TRP A 16 -6.233 18.300 5.301 1.00 0.00 H new ATOM 0 HA TRP A 16 -7.276 19.959 7.260 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -4.892 19.779 6.719 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -5.162 20.469 5.132 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -5.948 21.656 8.786 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -5.319 24.155 8.992 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -4.335 22.418 3.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -4.272 26.149 7.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -3.532 24.656 3.364 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -3.499 26.497 4.999 1.00 0.00 H new ATOM 294 N ARG A 17 -7.992 20.932 4.211 1.00 0.00 N ATOM 295 CA ARG A 17 -8.813 21.851 3.431 1.00 0.00 C ATOM 296 C ARG A 17 -10.294 21.655 3.743 1.00 0.00 C ATOM 297 O ARG A 17 -11.002 22.609 4.061 1.00 0.00 O ATOM 298 CB ARG A 17 -8.564 21.648 1.936 1.00 0.00 C ATOM 299 CG ARG A 17 -8.890 22.870 1.092 1.00 0.00 C ATOM 300 CD ARG A 17 -10.346 22.869 0.652 1.00 0.00 C ATOM 301 NE ARG A 17 -10.564 23.717 -0.518 1.00 0.00 N ATOM 302 CZ ARG A 17 -10.246 23.356 -1.756 1.00 0.00 C ATOM 303 NH1 ARG A 17 -9.701 22.170 -1.986 1.00 0.00 N ATOM 304 NH2 ARG A 17 -10.476 24.183 -2.768 1.00 0.00 N ATOM 0 H ARG A 17 -7.547 20.196 3.663 1.00 0.00 H new ATOM 0 HA ARG A 17 -8.534 22.869 3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.518 21.380 1.784 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -9.163 20.806 1.588 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.682 23.775 1.663 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -8.243 22.891 0.215 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -10.655 21.849 0.423 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -10.973 23.216 1.473 1.00 0.00 H new ATOM 0 HE ARG A 17 -10.983 24.636 -0.376 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -9.524 21.531 -1.211 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -9.458 21.896 -2.938 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.897 25.096 -2.595 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.232 23.906 -3.719 1.00 0.00 H new ATOM 318 N GLU A 18 -10.753 20.411 3.647 1.00 0.00 N ATOM 319 CA GLU A 18 -12.150 20.090 3.917 1.00 0.00 C ATOM 320 C GLU A 18 -12.536 20.495 5.337 1.00 0.00 C ATOM 321 O GLU A 18 -13.688 20.835 5.605 1.00 0.00 O ATOM 322 CB GLU A 18 -12.402 18.595 3.715 1.00 0.00 C ATOM 323 CG GLU A 18 -12.023 18.096 2.330 1.00 0.00 C ATOM 324 CD GLU A 18 -12.925 18.649 1.244 1.00 0.00 C ATOM 325 OE1 GLU A 18 -14.157 18.671 1.451 1.00 0.00 O ATOM 326 OE2 GLU A 18 -12.401 19.058 0.188 1.00 0.00 O ATOM 0 H GLU A 18 -10.179 19.610 3.385 1.00 0.00 H new ATOM 0 HA GLU A 18 -12.767 20.652 3.216 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.837 18.036 4.461 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -13.457 18.386 3.891 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.991 18.375 2.117 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -12.068 17.007 2.315 1.00 0.00 H new ATOM 333 N ARG A 19 -11.564 20.454 6.243 1.00 0.00 N ATOM 334 CA ARG A 19 -11.801 20.814 7.635 1.00 0.00 C ATOM 335 C ARG A 19 -11.917 22.327 7.794 1.00 0.00 C ATOM 336 O ARG A 19 -12.735 22.818 8.572 1.00 0.00 O ATOM 337 CB ARG A 19 -10.673 20.282 8.521 1.00 0.00 C ATOM 338 CG ARG A 19 -10.758 20.754 9.964 1.00 0.00 C ATOM 339 CD ARG A 19 -12.031 20.264 10.636 1.00 0.00 C ATOM 340 NE ARG A 19 -11.812 19.917 12.037 1.00 0.00 N ATOM 341 CZ ARG A 19 -11.282 18.766 12.435 1.00 0.00 C ATOM 342 NH1 ARG A 19 -10.919 17.856 11.542 1.00 0.00 N ATOM 343 NH2 ARG A 19 -11.114 18.523 13.728 1.00 0.00 N ATOM 0 H ARG A 19 -10.605 20.175 6.037 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.742 20.361 7.946 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.691 19.192 8.502 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.716 20.592 8.102 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.891 20.393 10.518 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.725 21.843 9.994 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -12.797 21.037 10.570 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.411 19.393 10.102 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.081 20.596 12.749 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.046 18.039 10.547 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.512 16.973 11.850 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.392 19.221 14.418 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.707 17.639 14.032 1.00 0.00 H new ATOM 357 N GLN A 20 -11.093 23.059 7.051 1.00 0.00 N ATOM 358 CA GLN A 20 -11.103 24.516 7.111 1.00 0.00 C ATOM 359 C GLN A 20 -12.420 25.074 6.582 1.00 0.00 C ATOM 360 O GLN A 20 -12.839 26.168 6.961 1.00 0.00 O ATOM 361 CB GLN A 20 -9.934 25.088 6.307 1.00 0.00 C ATOM 362 CG GLN A 20 -9.419 26.414 6.842 1.00 0.00 C ATOM 363 CD GLN A 20 -8.332 27.013 5.970 1.00 0.00 C ATOM 364 OE1 GLN A 20 -8.461 28.135 5.480 1.00 0.00 O ATOM 365 NE2 GLN A 20 -7.253 26.265 5.772 1.00 0.00 N ATOM 0 H GLN A 20 -10.411 22.668 6.401 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.997 24.812 8.155 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.118 24.365 6.304 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.247 25.220 5.271 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -10.248 27.118 6.917 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -9.032 26.269 7.850 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.188 25.340 6.198 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -6.489 26.615 5.194 1.00 0.00 H new ATOM 374 N ARG A 21 -13.069 24.315 5.705 1.00 0.00 N ATOM 375 CA ARG A 21 -14.338 24.734 5.123 1.00 0.00 C ATOM 376 C ARG A 21 -15.331 25.130 6.213 1.00 0.00 C ATOM 377 O ARG A 21 -16.192 25.984 6.001 1.00 0.00 O ATOM 378 CB ARG A 21 -14.926 23.612 4.266 1.00 0.00 C ATOM 379 CG ARG A 21 -15.778 24.111 3.111 1.00 0.00 C ATOM 380 CD ARG A 21 -16.794 23.066 2.676 1.00 0.00 C ATOM 381 NE ARG A 21 -17.350 23.359 1.358 1.00 0.00 N ATOM 382 CZ ARG A 21 -18.402 22.728 0.847 1.00 0.00 C ATOM 383 NH1 ARG A 21 -19.008 21.775 1.541 1.00 0.00 N ATOM 384 NH2 ARG A 21 -18.849 23.050 -0.360 1.00 0.00 N ATOM 0 H ARG A 21 -12.737 23.406 5.382 1.00 0.00 H new ATOM 0 HA ARG A 21 -14.151 25.603 4.492 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -14.112 23.004 3.870 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -15.531 22.962 4.898 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -16.296 25.023 3.407 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -15.136 24.369 2.269 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -16.320 22.085 2.660 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -17.601 23.018 3.407 1.00 0.00 H new ATOM 0 HE ARG A 21 -16.907 24.088 0.799 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -18.667 21.525 2.469 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -19.815 21.292 1.147 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -18.385 23.783 -0.897 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -19.657 22.565 -0.751 1.00 0.00 H new ATOM 398 N ALA A 22 -15.204 24.504 7.378 1.00 0.00 N ATOM 399 CA ALA A 22 -16.088 24.792 8.500 1.00 0.00 C ATOM 400 C ALA A 22 -15.910 26.227 8.985 1.00 0.00 C ATOM 401 O ALA A 22 -16.884 26.911 9.301 1.00 0.00 O ATOM 402 CB ALA A 22 -15.834 23.814 9.637 1.00 0.00 C ATOM 0 H ALA A 22 -14.497 23.794 7.569 1.00 0.00 H new ATOM 0 HA ALA A 22 -17.117 24.676 8.159 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -16.501 24.041 10.468 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -16.019 22.797 9.291 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -14.799 23.902 9.968 1.00 0.00 H new ATOM 408 N ALA A 23 -14.661 26.677 9.042 1.00 0.00 N ATOM 409 CA ALA A 23 -14.356 28.031 9.487 1.00 0.00 C ATOM 410 C ALA A 23 -14.467 29.026 8.336 1.00 0.00 C ATOM 411 O ALA A 23 -15.183 30.022 8.430 1.00 0.00 O ATOM 412 CB ALA A 23 -12.966 28.085 10.101 1.00 0.00 C ATOM 0 H ALA A 23 -13.844 26.123 8.785 1.00 0.00 H new ATOM 0 HA ALA A 23 -15.087 28.310 10.246 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -12.752 29.102 10.429 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -12.920 27.411 10.956 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -12.228 27.780 9.359 1.00 0.00 H new ATOM 418 N ALA A 24 -13.753 28.748 7.250 1.00 0.00 N ATOM 419 CA ALA A 24 -13.772 29.618 6.080 1.00 0.00 C ATOM 420 C ALA A 24 -15.197 29.844 5.587 1.00 0.00 C ATOM 421 O ALA A 24 -15.576 30.964 5.248 1.00 0.00 O ATOM 422 CB ALA A 24 -12.915 29.028 4.970 1.00 0.00 C ATOM 0 H ALA A 24 -13.154 27.927 7.156 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.358 30.584 6.369 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -12.938 29.688 4.103 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.888 28.924 5.320 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -13.304 28.049 4.691 1.00 0.00 H new ATOM 428 N ALA A 25 -15.982 28.772 5.550 1.00 0.00 N ATOM 429 CA ALA A 25 -17.366 28.854 5.100 1.00 0.00 C ATOM 430 C ALA A 25 -18.331 28.494 6.224 1.00 0.00 C ATOM 431 O ALA A 25 -18.295 27.383 6.754 1.00 0.00 O ATOM 432 CB ALA A 25 -17.586 27.944 3.901 1.00 0.00 C ATOM 0 H ALA A 25 -15.683 27.837 5.826 1.00 0.00 H new ATOM 0 HA ALA A 25 -17.565 29.883 4.802 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -18.624 28.015 3.576 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -16.929 28.249 3.087 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -17.363 26.914 4.180 1.00 0.00 H new ATOM 438 N ARG A 26 -19.193 29.439 6.583 1.00 0.00 N ATOM 439 CA ARG A 26 -20.167 29.222 7.646 1.00 0.00 C ATOM 440 C ARG A 26 -21.461 28.638 7.087 1.00 0.00 C ATOM 441 O ARG A 26 -21.998 27.668 7.623 1.00 0.00 O ATOM 442 CB ARG A 26 -20.461 30.535 8.375 1.00 0.00 C ATOM 443 CG ARG A 26 -19.233 31.166 9.011 1.00 0.00 C ATOM 444 CD ARG A 26 -18.729 30.343 10.186 1.00 0.00 C ATOM 445 NE ARG A 26 -19.679 30.332 11.294 1.00 0.00 N ATOM 446 CZ ARG A 26 -19.504 29.626 12.406 1.00 0.00 C ATOM 447 NH1 ARG A 26 -18.419 28.878 12.556 1.00 0.00 N ATOM 448 NH2 ARG A 26 -20.414 29.667 13.370 1.00 0.00 N ATOM 449 OXT ARG A 26 -21.991 29.132 6.094 1.00 0.00 O ATOM 0 H ARG A 26 -19.237 30.363 6.153 1.00 0.00 H new ATOM 0 HA ARG A 26 -19.742 28.509 8.353 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -20.899 31.242 7.670 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -21.207 30.352 9.148 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -18.443 31.259 8.266 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -19.474 32.174 9.348 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -18.542 29.320 9.859 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -17.776 30.747 10.529 1.00 0.00 H new ATOM 0 HE ARG A 26 -20.524 30.897 11.210 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -17.717 28.844 11.817 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -18.287 28.337 13.410 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -21.250 30.241 13.258 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -20.278 29.124 14.223 1.00 0.00 H new TER 463 ARG A 26