USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 212 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 18 ASN : amide:sc= 0.299 K(o=1.5,f=-5.9!) USER MOD Set 1.2: A 21 TYR OH : rot -164:sc= 1.2 USER MOD Single : A 1 GLY N :NH3+ -122:sc= -1.84! (180deg=-4.33!) USER MOD Single : A 2 ASN : amide:sc= -0.941 K(o=-0.94,f=-2.3!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -1.42 X(o=-1.4,f=-1.3) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.895 X(o=-0.9,f=-0.71) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.303 11.045 2.416 1.00 1.00 N ATOM 2 CA GLY A 1 6.358 9.594 2.449 1.00 1.00 C ATOM 3 C GLY A 1 6.646 9.089 3.865 1.00 1.00 C ATOM 4 O GLY A 1 7.115 7.966 4.044 1.00 1.00 O ATOM 0 H1 GLY A 1 5.377 11.349 2.054 1.00 1.00 H new ATOM 0 H2 GLY A 1 6.440 11.420 3.377 1.00 1.00 H new ATOM 0 H3 GLY A 1 7.053 11.407 1.793 1.00 1.00 H new ATOM 0 HA2 GLY A 1 5.412 9.182 2.097 1.00 1.00 H new ATOM 0 HA3 GLY A 1 7.132 9.240 1.768 1.00 1.00 H new ATOM 10 N ASN A 2 6.353 9.943 4.834 1.00 1.00 N ATOM 11 CA ASN A 2 6.574 9.597 6.228 1.00 1.00 C ATOM 12 C ASN A 2 5.476 8.637 6.691 1.00 1.00 C ATOM 13 O ASN A 2 5.651 7.916 7.673 1.00 1.00 O ATOM 14 CB ASN A 2 6.521 10.840 7.119 1.00 1.00 C ATOM 15 CG ASN A 2 5.105 11.419 7.168 1.00 1.00 C ATOM 16 OD1 ASN A 2 4.684 12.171 6.305 1.00 1.00 O ATOM 17 ND2 ASN A 2 4.398 11.029 8.224 1.00 1.00 N ATOM 0 H ASN A 2 5.964 10.874 4.682 1.00 1.00 H new ATOM 0 HA ASN A 2 7.559 9.136 6.309 1.00 1.00 H new ATOM 0 HB2 ASN A 2 6.848 10.584 8.127 1.00 1.00 H new ATOM 0 HB3 ASN A 2 7.213 11.593 6.741 1.00 1.00 H new ATOM 0 HD21 ASN A 2 3.442 11.362 8.349 1.00 1.00 H new ATOM 0 HD22 ASN A 2 4.812 10.397 8.910 1.00 1.00 H new ATOM 24 N ASP A 3 4.370 8.658 5.963 1.00 1.00 N ATOM 25 CA ASP A 3 3.244 7.798 6.286 1.00 1.00 C ATOM 26 C ASP A 3 3.166 6.662 5.265 1.00 1.00 C ATOM 27 O ASP A 3 3.587 6.821 4.120 1.00 1.00 O ATOM 28 CB ASP A 3 1.926 8.572 6.234 1.00 1.00 C ATOM 29 CG ASP A 3 1.681 9.512 7.417 1.00 1.00 C ATOM 30 OD1 ASP A 3 1.359 8.984 8.503 1.00 1.00 O ATOM 31 OD2 ASP A 3 1.822 10.736 7.208 1.00 1.00 O ATOM 0 H ASP A 3 4.229 9.257 5.150 1.00 1.00 H new ATOM 0 HA ASP A 3 3.394 7.411 7.294 1.00 1.00 H new ATOM 0 HB2 ASP A 3 1.901 9.156 5.314 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.104 7.858 6.181 1.00 1.00 H new ATOM 36 N TYR A 4 2.624 5.540 5.715 1.00 1.00 N ATOM 37 CA TYR A 4 2.484 4.378 4.854 1.00 1.00 C ATOM 38 C TYR A 4 1.707 3.264 5.558 1.00 1.00 C ATOM 39 O TYR A 4 1.020 3.511 6.548 1.00 1.00 O ATOM 40 CB TYR A 4 3.907 3.890 4.570 1.00 1.00 C ATOM 41 CG TYR A 4 4.796 3.807 5.813 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.790 2.667 6.591 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.603 4.873 6.156 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.627 2.589 7.760 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.440 4.795 7.325 1.00 1.00 C ATOM 46 CZ TYR A 4 6.410 3.657 8.070 1.00 1.00 C ATOM 47 OH TYR A 4 7.200 3.584 9.174 1.00 1.00 O ATOM 0 H TYR A 4 2.276 5.411 6.665 1.00 1.00 H new ATOM 0 HA TYR A 4 1.941 4.637 3.945 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.857 2.905 4.106 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.372 4.560 3.847 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.158 1.834 6.323 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.607 5.765 5.548 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.633 1.702 8.377 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.077 5.621 7.604 1.00 1.00 H new ATOM 0 HH TYR A 4 7.705 4.419 9.271 1.00 1.00 H new ATOM 57 N GLU A 5 1.841 2.060 5.020 1.00 1.00 N ATOM 58 CA GLU A 5 1.160 0.908 5.584 1.00 1.00 C ATOM 59 C GLU A 5 1.619 -0.374 4.886 1.00 1.00 C ATOM 60 O GLU A 5 1.024 -0.793 3.894 1.00 1.00 O ATOM 61 CB GLU A 5 -0.358 1.069 5.491 1.00 1.00 C ATOM 62 CG GLU A 5 -0.958 1.412 6.856 1.00 1.00 C ATOM 63 CD GLU A 5 -1.318 0.143 7.632 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.369 -0.552 8.055 1.00 1.00 O ATOM 65 OE2 GLU A 5 -2.534 -0.103 7.784 1.00 1.00 O ATOM 0 H GLU A 5 2.412 1.858 4.199 1.00 1.00 H new ATOM 0 HA GLU A 5 1.421 0.837 6.640 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.601 1.855 4.775 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.803 0.147 5.116 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.247 2.005 7.431 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -1.849 2.025 6.722 1.00 1.00 H new ATOM 72 N ASP A 6 2.674 -0.962 5.432 1.00 1.00 N ATOM 73 CA ASP A 6 3.220 -2.188 4.875 1.00 1.00 C ATOM 74 C ASP A 6 2.501 -3.389 5.493 1.00 1.00 C ATOM 75 O ASP A 6 2.782 -3.767 6.629 1.00 1.00 O ATOM 76 CB ASP A 6 4.712 -2.318 5.186 1.00 1.00 C ATOM 77 CG ASP A 6 5.638 -1.532 4.256 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.682 -0.293 4.415 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.280 -2.187 3.408 1.00 1.00 O ATOM 0 H ASP A 6 3.165 -0.612 6.255 1.00 1.00 H new ATOM 0 HA ASP A 6 3.078 -2.159 3.795 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.884 -1.987 6.210 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.986 -3.372 5.141 1.00 1.00 H new ATOM 84 N ARG A 7 1.587 -3.954 4.718 1.00 1.00 N ATOM 85 CA ARG A 7 0.826 -5.104 5.176 1.00 1.00 C ATOM 86 C ARG A 7 0.188 -5.825 3.987 1.00 1.00 C ATOM 87 O ARG A 7 0.628 -6.909 3.605 1.00 1.00 O ATOM 88 CB ARG A 7 -0.271 -4.684 6.157 1.00 1.00 C ATOM 89 CG ARG A 7 -0.004 -5.252 7.552 1.00 1.00 C ATOM 90 CD ARG A 7 -0.791 -4.483 8.616 1.00 1.00 C ATOM 91 NE ARG A 7 -0.145 -4.644 9.938 1.00 1.00 N ATOM 92 CZ ARG A 7 0.531 -3.673 10.567 1.00 1.00 C ATOM 93 NH1 ARG A 7 0.841 -2.543 9.917 1.00 1.00 N ATOM 94 NH2 ARG A 7 0.897 -3.833 11.846 1.00 1.00 N ATOM 0 H ARG A 7 1.356 -3.637 3.776 1.00 1.00 H new ATOM 0 HA ARG A 7 1.516 -5.776 5.686 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.323 -3.596 6.207 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.239 -5.033 5.797 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.282 -6.306 7.579 1.00 1.00 H new ATOM 0 HG3 ARG A 7 1.062 -5.198 7.773 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -0.839 -3.427 8.352 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.817 -4.849 8.656 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.219 -5.551 10.399 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.562 -2.422 8.943 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.356 -1.804 10.396 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.661 -4.694 12.340 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.412 -3.094 12.325 1.00 1.00 H new ATOM 108 N TYR A 8 -0.839 -5.195 3.435 1.00 1.00 N ATOM 109 CA TYR A 8 -1.541 -5.764 2.297 1.00 1.00 C ATOM 110 C TYR A 8 -0.663 -6.776 1.560 1.00 1.00 C ATOM 111 O TYR A 8 0.313 -6.401 0.912 1.00 1.00 O ATOM 112 CB TYR A 8 -1.844 -4.592 1.360 1.00 1.00 C ATOM 113 CG TYR A 8 -3.313 -4.493 0.942 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.873 -5.476 0.152 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.078 -3.422 1.356 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.255 -5.383 -0.242 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.460 -3.329 0.963 1.00 1.00 C ATOM 118 CZ TYR A 8 -5.980 -4.314 0.183 1.00 1.00 C ATOM 119 OH TYR A 8 -7.285 -4.226 -0.189 1.00 1.00 O ATOM 0 H TYR A 8 -1.201 -4.297 3.755 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.442 -6.283 2.623 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.553 -3.663 1.851 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.228 -4.686 0.466 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.275 -6.315 -0.171 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.640 -2.653 1.975 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.705 -6.145 -0.861 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.070 -2.496 1.280 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.678 -3.412 0.188 1.00 1.00 H new ATOM 129 N TYR A 9 -1.041 -8.040 1.683 1.00 1.00 N ATOM 130 CA TYR A 9 -0.300 -9.109 1.036 1.00 1.00 C ATOM 131 C TYR A 9 0.037 -8.746 -0.411 1.00 1.00 C ATOM 132 O TYR A 9 -0.838 -8.745 -1.275 1.00 1.00 O ATOM 133 CB TYR A 9 -1.226 -10.327 1.041 1.00 1.00 C ATOM 134 CG TYR A 9 -2.713 -9.978 1.125 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.262 -9.584 2.328 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.505 -10.056 -0.003 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.662 -9.255 2.407 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.905 -9.728 0.076 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.414 -9.343 1.277 1.00 1.00 C ATOM 140 OH TYR A 9 -6.736 -9.033 1.352 1.00 1.00 O ATOM 0 H TYR A 9 -1.851 -8.348 2.221 1.00 1.00 H new ATOM 0 HA TYR A 9 0.639 -9.295 1.558 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -1.050 -10.908 0.136 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.965 -10.966 1.885 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.642 -9.522 3.210 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -3.075 -10.363 -0.945 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -5.105 -8.945 3.342 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.536 -9.786 -0.798 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.148 -9.140 0.469 1.00 1.00 H new ATOM 150 N ARG A 10 1.309 -8.445 -0.631 1.00 1.00 N ATOM 151 CA ARG A 10 1.772 -8.080 -1.959 1.00 1.00 C ATOM 152 C ARG A 10 2.072 -9.336 -2.780 1.00 1.00 C ATOM 153 O ARG A 10 3.115 -9.963 -2.604 1.00 1.00 O ATOM 154 CB ARG A 10 3.032 -7.215 -1.884 1.00 1.00 C ATOM 155 CG ARG A 10 2.755 -5.905 -1.144 1.00 1.00 C ATOM 156 CD ARG A 10 3.215 -5.991 0.313 1.00 1.00 C ATOM 157 NE ARG A 10 3.577 -4.645 0.809 1.00 1.00 N ATOM 158 CZ ARG A 10 2.701 -3.644 0.975 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.391 -3.865 0.799 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.135 -2.424 1.318 1.00 1.00 N ATOM 0 H ARG A 10 2.033 -8.447 0.088 1.00 1.00 H new ATOM 0 HA ARG A 10 0.980 -7.507 -2.441 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.824 -7.764 -1.375 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.390 -6.999 -2.891 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.270 -5.085 -1.644 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.689 -5.681 -1.180 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.421 -6.414 0.929 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.072 -6.660 0.394 1.00 1.00 H new ATOM 0 HE ARG A 10 4.555 -4.468 1.039 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.061 -4.794 0.539 1.00 1.00 H new ATOM 0 HH12 ARG A 10 0.724 -3.104 0.925 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.132 -2.257 1.453 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.468 -1.662 1.444 1.00 1.00 H new ATOM 174 N GLU A 11 1.138 -9.665 -3.661 1.00 1.00 N ATOM 175 CA GLU A 11 1.289 -10.835 -4.510 1.00 1.00 C ATOM 176 C GLU A 11 1.508 -10.411 -5.963 1.00 1.00 C ATOM 177 O GLU A 11 2.529 -10.744 -6.564 1.00 1.00 O ATOM 178 CB GLU A 11 0.079 -11.762 -4.385 1.00 1.00 C ATOM 179 CG GLU A 11 -0.860 -11.292 -3.273 1.00 1.00 C ATOM 180 CD GLU A 11 -0.403 -11.818 -1.911 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.663 -11.354 -1.452 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.130 -12.672 -1.358 1.00 1.00 O ATOM 0 H GLU A 11 0.274 -9.142 -3.805 1.00 1.00 H new ATOM 0 HA GLU A 11 2.166 -11.391 -4.178 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.460 -11.792 -5.332 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.415 -12.778 -4.177 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.891 -10.203 -3.254 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.874 -11.636 -3.478 1.00 1.00 H new ATOM 189 N ASN A 12 0.533 -9.682 -6.487 1.00 1.00 N ATOM 190 CA ASN A 12 0.607 -9.209 -7.859 1.00 1.00 C ATOM 191 C ASN A 12 -0.779 -8.740 -8.307 1.00 1.00 C ATOM 192 O ASN A 12 -1.036 -7.540 -8.388 1.00 1.00 O ATOM 193 CB ASN A 12 1.056 -10.326 -8.803 1.00 1.00 C ATOM 194 CG ASN A 12 0.583 -10.058 -10.234 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.669 -8.955 -10.747 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.079 -11.126 -10.846 1.00 1.00 N ATOM 0 H ASN A 12 -0.312 -9.408 -5.986 1.00 1.00 H new ATOM 0 HA ASN A 12 1.329 -8.393 -7.896 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.143 -10.408 -8.785 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.659 -11.281 -8.458 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.265 -11.050 -11.803 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.037 -12.021 -10.358 1.00 1.00 H new ATOM 203 N MET A 13 -1.636 -9.711 -8.587 1.00 1.00 N ATOM 204 CA MET A 13 -2.989 -9.413 -9.025 1.00 1.00 C ATOM 205 C MET A 13 -3.745 -8.612 -7.962 1.00 1.00 C ATOM 206 O MET A 13 -3.148 -8.136 -6.998 1.00 1.00 O ATOM 207 CB MET A 13 -3.734 -10.719 -9.306 1.00 1.00 C ATOM 208 CG MET A 13 -2.895 -11.652 -10.182 1.00 1.00 C ATOM 209 SD MET A 13 -3.914 -12.972 -10.819 1.00 1.00 S ATOM 210 CE MET A 13 -2.647 -14.097 -11.380 1.00 1.00 C ATOM 0 H MET A 13 -1.419 -10.705 -8.519 1.00 1.00 H new ATOM 0 HA MET A 13 -2.933 -8.814 -9.934 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.973 -11.215 -8.365 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.680 -10.503 -9.802 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.454 -11.091 -11.006 1.00 1.00 H new ATOM 0 HG3 MET A 13 -2.071 -12.066 -9.601 1.00 1.00 H new ATOM 0 HE1 MET A 13 -3.112 -14.984 -11.810 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.034 -13.607 -12.136 1.00 1.00 H new ATOM 0 HE3 MET A 13 -2.020 -14.388 -10.537 1.00 1.00 H new ATOM 220 N TYR A 14 -5.047 -8.489 -8.175 1.00 1.00 N ATOM 221 CA TYR A 14 -5.890 -7.754 -7.248 1.00 1.00 C ATOM 222 C TYR A 14 -5.833 -8.370 -5.849 1.00 1.00 C ATOM 223 O TYR A 14 -6.744 -9.091 -5.446 1.00 1.00 O ATOM 224 CB TYR A 14 -7.317 -7.876 -7.788 1.00 1.00 C ATOM 225 CG TYR A 14 -8.340 -7.018 -7.042 1.00 1.00 C ATOM 226 CD1 TYR A 14 -7.972 -6.348 -5.893 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.631 -6.913 -7.519 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.936 -5.540 -5.190 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.594 -6.105 -6.816 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.199 -5.459 -5.687 1.00 1.00 C ATOM 231 OH TYR A 14 -11.109 -4.696 -5.024 1.00 1.00 O ATOM 0 H TYR A 14 -5.538 -8.886 -8.976 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.560 -6.718 -7.168 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.321 -7.595 -8.841 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.626 -8.920 -7.736 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -6.961 -6.429 -5.521 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.919 -7.436 -8.419 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.662 -5.011 -4.289 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.608 -6.014 -7.178 1.00 1.00 H new ATOM 0 HH TYR A 14 -11.969 -4.730 -5.494 1.00 1.00 H new ATOM 241 N ARG A 15 -4.752 -8.063 -5.146 1.00 1.00 N ATOM 242 CA ARG A 15 -4.564 -8.577 -3.800 1.00 1.00 C ATOM 243 C ARG A 15 -4.128 -7.452 -2.858 1.00 1.00 C ATOM 244 O ARG A 15 -4.033 -7.653 -1.648 1.00 1.00 O ATOM 245 CB ARG A 15 -3.513 -9.688 -3.777 1.00 1.00 C ATOM 246 CG ARG A 15 -4.139 -11.043 -4.112 1.00 1.00 C ATOM 247 CD ARG A 15 -4.358 -11.874 -2.846 1.00 1.00 C ATOM 248 NE ARG A 15 -4.800 -13.239 -3.207 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.524 -14.334 -2.485 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.667 -14.260 -1.457 1.00 1.00 N ATOM 251 NH2 ARG A 15 -5.104 -15.503 -2.792 1.00 1.00 N ATOM 0 H ARG A 15 -3.998 -7.465 -5.483 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.517 -8.987 -3.465 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.723 -9.461 -4.493 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.047 -9.732 -2.793 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -5.091 -10.892 -4.621 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.492 -11.586 -4.801 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.435 -11.923 -2.269 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.105 -11.396 -2.212 1.00 1.00 H new ATOM 0 HE ARG A 15 -5.349 -13.354 -4.059 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -3.225 -13.371 -1.224 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -3.457 -15.093 -0.907 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -5.755 -15.559 -3.575 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -4.894 -16.336 -2.243 1.00 1.00 H new ATOM 265 N TYR A 16 -3.876 -6.293 -3.449 1.00 1.00 N ATOM 266 CA TYR A 16 -3.453 -5.137 -2.678 1.00 1.00 C ATOM 267 C TYR A 16 -3.299 -3.906 -3.574 1.00 1.00 C ATOM 268 O TYR A 16 -2.987 -4.031 -4.757 1.00 1.00 O ATOM 269 CB TYR A 16 -2.087 -5.498 -2.090 1.00 1.00 C ATOM 270 CG TYR A 16 -0.901 -4.991 -2.913 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.576 -5.604 -4.106 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.157 -3.919 -2.462 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.540 -5.126 -4.880 1.00 1.00 C ATOM 274 CE2 TYR A 16 0.959 -3.442 -3.237 1.00 1.00 C ATOM 275 CZ TYR A 16 1.252 -4.068 -4.407 1.00 1.00 C ATOM 276 OH TYR A 16 2.307 -3.617 -5.139 1.00 1.00 O ATOM 0 H TYR A 16 -3.957 -6.130 -4.453 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.189 -4.899 -1.910 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -2.017 -5.089 -1.082 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.017 -6.582 -2.000 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.159 -6.442 -4.459 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.412 -3.439 -1.529 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.806 -5.597 -5.815 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.550 -2.605 -2.896 1.00 1.00 H new ATOM 0 HH TYR A 16 2.722 -2.857 -4.681 1.00 1.00 H new ATOM 286 N PRO A 17 -3.532 -2.715 -2.960 1.00 1.00 N ATOM 287 CA PRO A 17 -3.423 -1.464 -3.690 1.00 1.00 C ATOM 288 C PRO A 17 -1.958 -1.094 -3.928 1.00 1.00 C ATOM 289 O PRO A 17 -1.402 -1.393 -4.984 1.00 1.00 O ATOM 290 CB PRO A 17 -4.161 -0.445 -2.837 1.00 1.00 C ATOM 291 CG PRO A 17 -4.255 -1.055 -1.447 1.00 1.00 C ATOM 292 CD PRO A 17 -3.904 -2.530 -1.561 1.00 1.00 C ATOM 0 HA PRO A 17 -3.859 -1.520 -4.687 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.626 0.504 -2.812 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.152 -0.241 -3.242 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.572 -0.552 -0.762 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.260 -0.932 -1.043 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.083 -2.794 -0.895 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.751 -3.161 -1.290 1.00 1.00 H new ATOM 300 N ASN A 18 -1.373 -0.448 -2.929 1.00 1.00 N ATOM 301 CA ASN A 18 0.017 -0.034 -3.017 1.00 1.00 C ATOM 302 C ASN A 18 0.500 0.411 -1.635 1.00 1.00 C ATOM 303 O ASN A 18 1.314 -0.266 -1.010 1.00 1.00 O ATOM 304 CB ASN A 18 0.181 1.144 -3.978 1.00 1.00 C ATOM 305 CG ASN A 18 -1.179 1.731 -4.363 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.937 2.204 -3.533 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.443 1.675 -5.665 1.00 1.00 N ATOM 0 H ASN A 18 -1.837 -0.201 -2.055 1.00 1.00 H new ATOM 0 HA ASN A 18 0.599 -0.880 -3.382 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.795 1.915 -3.513 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.707 0.816 -4.875 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.325 2.042 -6.023 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.764 1.265 -6.306 1.00 1.00 H new ATOM 314 N GLN A 19 -0.023 1.548 -1.199 1.00 1.00 N ATOM 315 CA GLN A 19 0.344 2.091 0.098 1.00 1.00 C ATOM 316 C GLN A 19 1.853 2.338 0.161 1.00 1.00 C ATOM 317 O GLN A 19 2.499 2.001 1.152 1.00 1.00 O ATOM 318 CB GLN A 19 -0.108 1.166 1.229 1.00 1.00 C ATOM 319 CG GLN A 19 -1.450 0.510 0.897 1.00 1.00 C ATOM 320 CD GLN A 19 -2.187 0.093 2.171 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.344 0.416 2.384 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.454 -0.642 3.004 1.00 1.00 N ATOM 0 H GLN A 19 -0.698 2.108 -1.721 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.167 3.045 0.229 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.645 0.396 1.397 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.196 1.734 2.155 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.067 1.204 0.327 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.286 -0.363 0.265 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.491 -0.877 2.764 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -1.855 -0.971 3.882 1.00 1.00 H new ATOM 331 N VAL A 20 2.370 2.923 -0.909 1.00 1.00 N ATOM 332 CA VAL A 20 3.791 3.219 -0.987 1.00 1.00 C ATOM 333 C VAL A 20 3.995 4.521 -1.763 1.00 1.00 C ATOM 334 O VAL A 20 4.269 4.497 -2.962 1.00 1.00 O ATOM 335 CB VAL A 20 4.539 2.033 -1.601 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.668 0.886 -0.597 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.857 1.562 -2.887 1.00 1.00 C ATOM 0 H VAL A 20 1.831 3.200 -1.729 1.00 1.00 H new ATOM 0 HA VAL A 20 4.206 3.367 0.010 1.00 1.00 H new ATOM 0 HB VAL A 20 5.544 2.367 -1.857 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.203 0.056 -1.059 1.00 1.00 H new ATOM 0 HG12 VAL A 20 5.218 1.230 0.279 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.675 0.554 -0.295 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.408 0.719 -3.303 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.835 1.254 -2.665 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.841 2.377 -3.610 1.00 1.00 H new ATOM 347 N TYR A 21 3.852 5.627 -1.048 1.00 1.00 N ATOM 348 CA TYR A 21 4.017 6.937 -1.655 1.00 1.00 C ATOM 349 C TYR A 21 3.723 8.050 -0.646 1.00 1.00 C ATOM 350 O TYR A 21 3.374 7.776 0.501 1.00 1.00 O ATOM 351 CB TYR A 21 2.992 7.009 -2.789 1.00 1.00 C ATOM 352 CG TYR A 21 1.696 6.247 -2.505 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.143 6.273 -1.241 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.080 5.534 -3.513 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.077 5.557 -0.974 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.140 4.818 -3.246 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.659 4.864 -1.990 1.00 1.00 C ATOM 358 OH TYR A 21 -1.811 4.188 -1.737 1.00 1.00 O ATOM 0 H TYR A 21 3.624 5.643 -0.054 1.00 1.00 H new ATOM 0 HA TYR A 21 5.040 7.071 -2.007 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.752 8.055 -2.982 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.443 6.612 -3.699 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.626 6.831 -0.452 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.513 5.513 -4.502 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.520 5.570 0.011 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.632 4.257 -4.026 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.978 3.544 -2.457 1.00 1.00 H new ATOM 368 N TYR A 22 3.875 9.281 -1.111 1.00 1.00 N ATOM 369 CA TYR A 22 3.630 10.436 -0.264 1.00 1.00 C ATOM 370 C TYR A 22 2.204 10.960 -0.451 1.00 1.00 C ATOM 371 O TYR A 22 2.008 12.123 -0.802 1.00 1.00 O ATOM 372 CB TYR A 22 4.619 11.511 -0.719 1.00 1.00 C ATOM 373 CG TYR A 22 5.016 11.407 -2.193 1.00 1.00 C ATOM 374 CD1 TYR A 22 4.058 11.540 -3.177 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.333 11.179 -2.539 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.432 11.442 -4.564 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.707 11.081 -3.926 1.00 1.00 C ATOM 378 CZ TYR A 22 5.738 11.218 -4.870 1.00 1.00 C ATOM 379 OH TYR A 22 6.091 11.125 -6.180 1.00 1.00 O ATOM 0 H TYR A 22 4.165 9.504 -2.063 1.00 1.00 H new ATOM 0 HA TYR A 22 3.752 10.174 0.787 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.181 12.493 -0.540 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.518 11.446 -0.106 1.00 1.00 H new ATOM 0 HD1 TYR A 22 3.028 11.718 -2.907 1.00 1.00 H new ATOM 0 HD2 TYR A 22 7.083 11.074 -1.769 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.692 11.544 -5.344 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.734 10.903 -4.210 1.00 1.00 H new ATOM 0 HH TYR A 22 7.055 10.965 -6.248 1.00 1.00 H new ATOM 389 N ARG A 23 1.247 10.078 -0.207 1.00 1.00 N ATOM 390 CA ARG A 23 -0.155 10.437 -0.344 1.00 1.00 C ATOM 391 C ARG A 23 -0.860 10.349 1.011 1.00 1.00 C ATOM 392 O ARG A 23 -1.714 11.176 1.325 1.00 1.00 O ATOM 393 CB ARG A 23 -0.864 9.518 -1.340 1.00 1.00 C ATOM 394 CG ARG A 23 -1.081 10.225 -2.680 1.00 1.00 C ATOM 395 CD ARG A 23 -0.127 9.683 -3.747 1.00 1.00 C ATOM 396 NE ARG A 23 -0.496 8.293 -4.096 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.385 7.966 -5.043 1.00 1.00 C ATOM 398 NH1 ARG A 23 -2.258 8.882 -5.486 1.00 1.00 N ATOM 399 NH2 ARG A 23 -1.403 6.725 -5.547 1.00 1.00 N ATOM 0 H ARG A 23 1.414 9.115 0.085 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.200 11.461 -0.716 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.272 8.616 -1.493 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.824 9.204 -0.931 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -2.112 10.087 -3.005 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.926 11.297 -2.559 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -0.167 10.313 -4.636 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.899 9.714 -3.379 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.045 7.536 -3.583 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -2.245 9.827 -5.102 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -2.935 8.634 -6.207 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -0.739 6.028 -5.210 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -2.080 6.477 -6.268 1.00 1.00 H new ATOM 413 N PRO A 24 -0.465 9.313 1.799 1.00 1.00 N ATOM 414 CA PRO A 24 -1.049 9.107 3.113 1.00 1.00 C ATOM 415 C PRO A 24 -0.508 10.124 4.120 1.00 1.00 C ATOM 416 O PRO A 24 -0.695 9.969 5.325 1.00 1.00 O ATOM 417 CB PRO A 24 -0.706 7.671 3.475 1.00 1.00 C ATOM 418 CG PRO A 24 0.447 7.276 2.566 1.00 1.00 C ATOM 419 CD PRO A 24 0.545 8.314 1.460 1.00 1.00 C ATOM 0 HA PRO A 24 -2.128 9.259 3.122 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.422 7.590 4.524 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.564 7.015 3.326 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.379 7.230 3.130 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.279 6.285 2.145 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.541 8.756 1.418 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.352 7.871 0.483 1.00 1.00 H new ATOM 427 N VAL A 25 0.153 11.142 3.587 1.00 1.00 N ATOM 428 CA VAL A 25 0.723 12.184 4.424 1.00 1.00 C ATOM 429 C VAL A 25 -0.272 13.341 4.539 1.00 1.00 C ATOM 430 O VAL A 25 -0.196 14.139 5.472 1.00 1.00 O ATOM 431 CB VAL A 25 2.081 12.617 3.868 1.00 1.00 C ATOM 432 CG1 VAL A 25 3.080 11.458 3.899 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.940 13.182 2.454 1.00 1.00 C ATOM 0 H VAL A 25 0.306 11.267 2.586 1.00 1.00 H new ATOM 0 HA VAL A 25 0.904 11.809 5.431 1.00 1.00 H new ATOM 0 HB VAL A 25 2.468 13.410 4.508 1.00 1.00 H new ATOM 0 HG11 VAL A 25 4.037 11.792 3.499 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.214 11.121 4.927 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.701 10.635 3.294 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.920 13.482 2.083 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.521 12.419 1.798 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.278 14.048 2.473 1.00 1.00 H new ATOM 443 N CYS A 26 -1.182 13.394 3.578 1.00 1.00 N ATOM 444 CA CYS A 26 -2.191 14.440 3.560 1.00 1.00 C ATOM 445 C CYS A 26 -2.887 14.460 4.922 1.00 1.00 C ATOM 446 O CYS A 26 -3.746 13.576 5.133 1.00 1.00 O ATOM 447 CB CYS A 26 -3.185 14.247 2.413 1.00 1.00 C ATOM 448 SG CYS A 26 -4.411 15.606 2.412 1.00 1.00 S ATOM 449 OXT CYS A 26 -2.545 15.357 5.721 1.00 1.00 O ATOM 0 H CYS A 26 -1.242 12.730 2.806 1.00 1.00 H new ATOM 0 HA CYS A 26 -1.716 15.405 3.383 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.655 14.224 1.461 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -3.693 13.288 2.518 1.00 1.00 H new ATOM 0 HG CYS A 26 -5.249 15.434 1.433 1.00 1.00 H new TER 455 CYS A 26