USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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= 0.205 K(o=1.5,f=-5.6!) USER MOD Set 1.2: A 21 TYR OH : rot -175:sc= 1.28 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= -1.34! C(o=-1.3!,f=-1.4!) 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= -0.491 X(o=-0.49,f=-0.22) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N ASP A 3 4.577 8.505 5.970 1.00 1.00 N ATOM 25 CA ASP A 3 3.375 7.779 6.344 1.00 1.00 C ATOM 26 C ASP A 3 3.063 6.732 5.272 1.00 1.00 C ATOM 27 O ASP A 3 3.324 6.951 4.090 1.00 1.00 O ATOM 28 CB ASP A 3 2.174 8.720 6.449 1.00 1.00 C ATOM 29 CG ASP A 3 2.140 9.587 7.709 1.00 1.00 C ATOM 30 OD1 ASP A 3 2.103 8.991 8.807 1.00 1.00 O ATOM 31 OD2 ASP A 3 2.152 10.826 7.545 1.00 1.00 O ATOM 0 HA ASP A 3 3.551 7.310 7.312 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.166 9.373 5.576 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.261 8.125 6.411 1.00 1.00 H new ATOM 36 N TYR A 4 2.509 5.616 5.724 1.00 1.00 N ATOM 37 CA TYR A 4 2.159 4.535 4.819 1.00 1.00 C ATOM 38 C TYR A 4 1.365 3.447 5.545 1.00 1.00 C ATOM 39 O TYR A 4 0.785 3.697 6.600 1.00 1.00 O ATOM 40 CB TYR A 4 3.484 3.945 4.334 1.00 1.00 C ATOM 41 CG TYR A 4 4.560 3.857 5.418 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.517 2.843 6.353 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.575 4.792 5.461 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.529 2.761 7.374 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.587 4.710 6.482 1.00 1.00 C ATOM 46 CZ TYR A 4 6.514 3.698 7.388 1.00 1.00 C ATOM 47 OH TYR A 4 7.470 3.620 8.352 1.00 1.00 O ATOM 0 H TYR A 4 2.294 5.438 6.705 1.00 1.00 H new ATOM 0 HA TYR A 4 1.542 4.905 4.000 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.301 2.947 3.936 1.00 1.00 H new ATOM 0 HB3 TYR A 4 3.861 4.552 3.511 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.724 2.111 6.319 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.610 5.585 4.729 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.506 1.973 8.112 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.386 5.435 6.527 1.00 1.00 H new ATOM 0 HH TYR A 4 8.110 4.354 8.239 1.00 1.00 H new ATOM 57 N GLU A 5 1.365 2.263 4.950 1.00 1.00 N ATOM 58 CA GLU A 5 0.652 1.136 5.528 1.00 1.00 C ATOM 59 C GLU A 5 1.016 -0.155 4.792 1.00 1.00 C ATOM 60 O GLU A 5 0.306 -0.575 3.879 1.00 1.00 O ATOM 61 CB GLU A 5 -0.859 1.373 5.504 1.00 1.00 C ATOM 62 CG GLU A 5 -1.377 1.747 6.894 1.00 1.00 C ATOM 63 CD GLU A 5 -1.784 0.500 7.682 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.865 -0.261 8.053 1.00 1.00 O ATOM 65 OE2 GLU A 5 -3.005 0.336 7.894 1.00 1.00 O ATOM 0 H GLU A 5 1.847 2.060 4.074 1.00 1.00 H new ATOM 0 HA GLU A 5 0.954 1.035 6.570 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -1.095 2.169 4.798 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -1.366 0.474 5.152 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.605 2.290 7.439 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -2.232 2.417 6.799 1.00 1.00 H new ATOM 72 N ASP A 6 2.121 -0.749 5.217 1.00 1.00 N ATOM 73 CA ASP A 6 2.588 -1.984 4.610 1.00 1.00 C ATOM 74 C ASP A 6 1.822 -3.164 5.212 1.00 1.00 C ATOM 75 O ASP A 6 2.083 -3.565 6.346 1.00 1.00 O ATOM 76 CB ASP A 6 4.078 -2.201 4.879 1.00 1.00 C ATOM 77 CG ASP A 6 5.021 -1.458 3.931 1.00 1.00 C ATOM 78 OD1 ASP A 6 4.935 -1.733 2.714 1.00 1.00 O ATOM 79 OD2 ASP A 6 5.807 -0.632 4.443 1.00 1.00 O ATOM 0 H ASP A 6 2.707 -0.398 5.975 1.00 1.00 H new ATOM 0 HA ASP A 6 2.422 -1.915 3.535 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.296 -1.891 5.901 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.291 -3.268 4.817 1.00 1.00 H new ATOM 84 N ARG A 7 0.893 -3.688 4.427 1.00 1.00 N ATOM 85 CA ARG A 7 0.088 -4.814 4.868 1.00 1.00 C ATOM 86 C ARG A 7 -0.597 -5.478 3.672 1.00 1.00 C ATOM 87 O ARG A 7 -0.252 -6.598 3.297 1.00 1.00 O ATOM 88 CB ARG A 7 -0.976 -4.370 5.874 1.00 1.00 C ATOM 89 CG ARG A 7 -0.704 -4.962 7.258 1.00 1.00 C ATOM 90 CD ARG A 7 -1.480 -4.208 8.339 1.00 1.00 C ATOM 91 NE ARG A 7 -0.753 -2.975 8.717 1.00 1.00 N ATOM 92 CZ ARG A 7 0.278 -2.942 9.572 1.00 1.00 C ATOM 93 NH1 ARG A 7 0.706 -4.074 10.148 1.00 1.00 N ATOM 94 NH2 ARG A 7 0.881 -1.779 9.850 1.00 1.00 N ATOM 0 H ARG A 7 0.680 -3.353 3.487 1.00 1.00 H new ATOM 0 HA ARG A 7 0.754 -5.528 5.352 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.991 -3.282 5.937 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.961 -4.683 5.528 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.987 -6.014 7.269 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.364 -4.917 7.473 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -2.476 -3.956 7.974 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.613 -4.844 9.214 1.00 1.00 H new ATOM 0 HE ARG A 7 -1.056 -2.095 8.300 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.247 -4.960 9.935 1.00 1.00 H new ATOM 0 HH12 ARG A 7 1.491 -4.050 10.799 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.555 -0.918 9.411 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.666 -1.754 10.501 1.00 1.00 H new ATOM 108 N TYR A 8 -1.555 -4.760 3.104 1.00 1.00 N ATOM 109 CA TYR A 8 -2.291 -5.265 1.958 1.00 1.00 C ATOM 110 C TYR A 8 -1.450 -6.268 1.166 1.00 1.00 C ATOM 111 O TYR A 8 -0.446 -5.899 0.558 1.00 1.00 O ATOM 112 CB TYR A 8 -2.581 -4.051 1.074 1.00 1.00 C ATOM 113 CG TYR A 8 -4.062 -3.869 0.734 1.00 1.00 C ATOM 114 CD1 TYR A 8 -4.704 -4.791 -0.067 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.756 -2.783 1.228 1.00 1.00 C ATOM 116 CE1 TYR A 8 -6.097 -4.620 -0.388 1.00 1.00 C ATOM 117 CE2 TYR A 8 -6.149 -2.612 0.907 1.00 1.00 C ATOM 118 CZ TYR A 8 -6.751 -3.539 0.115 1.00 1.00 C ATOM 119 OH TYR A 8 -8.067 -3.377 -0.188 1.00 1.00 O ATOM 0 H TYR A 8 -1.838 -3.831 3.417 1.00 1.00 H new ATOM 0 HA TYR A 8 -3.200 -5.774 2.280 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -2.221 -3.154 1.577 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -2.015 -4.145 0.147 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -4.161 -5.641 -0.453 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -4.254 -2.061 1.855 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -6.611 -5.334 -1.014 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.703 -1.766 1.287 1.00 1.00 H new ATOM 0 HH TYR A 8 -8.404 -2.563 0.241 1.00 1.00 H new ATOM 129 N TYR A 9 -1.891 -7.517 1.198 1.00 1.00 N ATOM 130 CA TYR A 9 -1.191 -8.576 0.490 1.00 1.00 C ATOM 131 C TYR A 9 -0.882 -8.162 -0.950 1.00 1.00 C ATOM 132 O TYR A 9 -1.773 -8.140 -1.798 1.00 1.00 O ATOM 133 CB TYR A 9 -2.145 -9.772 0.471 1.00 1.00 C ATOM 134 CG TYR A 9 -3.618 -9.396 0.639 1.00 1.00 C ATOM 135 CD1 TYR A 9 -4.112 -9.080 1.889 1.00 1.00 C ATOM 136 CD2 TYR A 9 -4.454 -9.373 -0.459 1.00 1.00 C ATOM 137 CE1 TYR A 9 -5.498 -8.726 2.047 1.00 1.00 C ATOM 138 CE2 TYR A 9 -5.841 -9.019 -0.300 1.00 1.00 C ATOM 139 CZ TYR A 9 -6.295 -8.713 0.945 1.00 1.00 C ATOM 140 OH TYR A 9 -7.605 -8.378 1.094 1.00 1.00 O ATOM 0 H TYR A 9 -2.724 -7.820 1.703 1.00 1.00 H new ATOM 0 HA TYR A 9 -0.244 -8.804 0.979 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -2.022 -10.307 -0.471 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -1.863 -10.461 1.267 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -3.458 -9.098 2.748 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -4.068 -9.620 -1.437 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -5.896 -8.476 3.019 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -6.506 -8.997 -1.151 1.00 1.00 H new ATOM 0 HH TYR A 9 -8.052 -8.410 0.222 1.00 1.00 H new ATOM 150 N ARG A 10 0.383 -7.844 -1.182 1.00 1.00 N ATOM 151 CA ARG A 10 0.820 -7.432 -2.505 1.00 1.00 C ATOM 152 C ARG A 10 1.009 -8.654 -3.406 1.00 1.00 C ATOM 153 O ARG A 10 1.922 -9.450 -3.195 1.00 1.00 O ATOM 154 CB ARG A 10 2.135 -6.652 -2.432 1.00 1.00 C ATOM 155 CG ARG A 10 1.950 -5.335 -1.676 1.00 1.00 C ATOM 156 CD ARG A 10 2.421 -5.465 -0.226 1.00 1.00 C ATOM 157 NE ARG A 10 2.884 -4.152 0.276 1.00 1.00 N ATOM 158 CZ ARG A 10 2.069 -3.129 0.566 1.00 1.00 C ATOM 159 NH1 ARG A 10 0.740 -3.289 0.492 1.00 1.00 N ATOM 160 NH2 ARG A 10 2.582 -1.947 0.932 1.00 1.00 N ATOM 0 H ARG A 10 1.119 -7.863 -0.476 1.00 1.00 H new ATOM 0 HA ARG A 10 0.049 -6.784 -2.923 1.00 1.00 H new ATOM 0 HB2 ARG A 10 2.894 -7.257 -1.936 1.00 1.00 H new ATOM 0 HB3 ARG A 10 2.498 -6.449 -3.440 1.00 1.00 H new ATOM 0 HG2 ARG A 10 2.510 -4.544 -2.174 1.00 1.00 H new ATOM 0 HG3 ARG A 10 0.900 -5.044 -1.696 1.00 1.00 H new ATOM 0 HD2 ARG A 10 1.607 -5.835 0.397 1.00 1.00 H new ATOM 0 HD3 ARG A 10 3.229 -6.194 -0.161 1.00 1.00 H new ATOM 0 HE ARG A 10 3.886 -4.018 0.410 1.00 1.00 H new ATOM 0 HH11 ARG A 10 0.349 -4.190 0.215 1.00 1.00 H new ATOM 0 HH12 ARG A 10 0.119 -2.510 0.713 1.00 1.00 H new ATOM 0 HH21 ARG A 10 3.593 -1.826 0.990 1.00 1.00 H new ATOM 0 HH22 ARG A 10 1.962 -1.168 1.153 1.00 1.00 H new ATOM 174 N GLU A 11 0.130 -8.763 -4.392 1.00 1.00 N ATOM 175 CA GLU A 11 0.188 -9.874 -5.327 1.00 1.00 C ATOM 176 C GLU A 11 0.274 -9.356 -6.763 1.00 1.00 C ATOM 177 O GLU A 11 1.267 -9.585 -7.452 1.00 1.00 O ATOM 178 CB GLU A 11 -1.014 -10.803 -5.149 1.00 1.00 C ATOM 179 CG GLU A 11 -2.012 -10.222 -4.146 1.00 1.00 C ATOM 180 CD GLU A 11 -1.832 -10.855 -2.764 1.00 1.00 C ATOM 181 OE1 GLU A 11 -0.701 -10.763 -2.241 1.00 1.00 O ATOM 182 OE2 GLU A 11 -2.830 -11.417 -2.263 1.00 1.00 O ATOM 0 H GLU A 11 -0.626 -8.100 -4.564 1.00 1.00 H new ATOM 0 HA GLU A 11 1.087 -10.453 -5.117 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -1.506 -10.956 -6.110 1.00 1.00 H new ATOM 0 HB3 GLU A 11 -0.675 -11.780 -4.806 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -1.876 -9.143 -4.076 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -3.029 -10.393 -4.499 1.00 1.00 H new ATOM 189 N ASN A 12 -0.781 -8.666 -7.173 1.00 1.00 N ATOM 190 CA ASN A 12 -0.838 -8.113 -8.516 1.00 1.00 C ATOM 191 C ASN A 12 -2.260 -7.627 -8.803 1.00 1.00 C ATOM 192 O ASN A 12 -2.552 -6.439 -8.672 1.00 1.00 O ATOM 193 CB ASN A 12 -0.480 -9.170 -9.563 1.00 1.00 C ATOM 194 CG ASN A 12 -1.026 -8.786 -10.939 1.00 1.00 C ATOM 195 OD1 ASN A 12 -0.952 -7.646 -11.369 1.00 1.00 O ATOM 196 ND2 ASN A 12 -1.576 -9.797 -11.604 1.00 1.00 N ATOM 0 H ASN A 12 -1.603 -8.477 -6.599 1.00 1.00 H new ATOM 0 HA ASN A 12 -0.123 -7.292 -8.573 1.00 1.00 H new ATOM 0 HB2 ASN A 12 0.603 -9.282 -9.616 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -0.886 -10.136 -9.263 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -1.969 -9.643 -12.533 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -1.605 -10.727 -11.186 1.00 1.00 H new ATOM 203 N MET A 13 -3.107 -8.570 -9.188 1.00 1.00 N ATOM 204 CA MET A 13 -4.492 -8.253 -9.495 1.00 1.00 C ATOM 205 C MET A 13 -5.153 -7.506 -8.334 1.00 1.00 C ATOM 206 O MET A 13 -4.504 -7.211 -7.331 1.00 1.00 O ATOM 207 CB MET A 13 -5.262 -9.544 -9.776 1.00 1.00 C ATOM 208 CG MET A 13 -4.599 -10.345 -10.898 1.00 1.00 C ATOM 209 SD MET A 13 -5.696 -11.638 -11.457 1.00 1.00 S ATOM 210 CE MET A 13 -4.705 -12.341 -12.765 1.00 1.00 C ATOM 0 H MET A 13 -2.861 -9.554 -9.295 1.00 1.00 H new ATOM 0 HA MET A 13 -4.512 -7.610 -10.375 1.00 1.00 H new ATOM 0 HB2 MET A 13 -5.307 -10.149 -8.870 1.00 1.00 H new ATOM 0 HB3 MET A 13 -6.289 -9.306 -10.052 1.00 1.00 H new ATOM 0 HG2 MET A 13 -4.349 -9.685 -11.728 1.00 1.00 H new ATOM 0 HG3 MET A 13 -3.664 -10.778 -10.543 1.00 1.00 H new ATOM 0 HE1 MET A 13 -5.245 -13.169 -13.226 1.00 1.00 H new ATOM 0 HE2 MET A 13 -4.500 -11.578 -13.516 1.00 1.00 H new ATOM 0 HE3 MET A 13 -3.764 -12.706 -12.353 1.00 1.00 H new ATOM 220 N TYR A 14 -6.435 -7.222 -8.509 1.00 1.00 N ATOM 221 CA TYR A 14 -7.191 -6.516 -7.489 1.00 1.00 C ATOM 222 C TYR A 14 -7.097 -7.234 -6.141 1.00 1.00 C ATOM 223 O TYR A 14 -8.000 -7.980 -5.767 1.00 1.00 O ATOM 224 CB TYR A 14 -8.647 -6.528 -7.959 1.00 1.00 C ATOM 225 CG TYR A 14 -9.592 -5.706 -7.079 1.00 1.00 C ATOM 226 CD1 TYR A 14 -9.126 -5.135 -5.912 1.00 1.00 C ATOM 227 CD2 TYR A 14 -10.909 -5.535 -7.453 1.00 1.00 C ATOM 228 CE1 TYR A 14 -10.015 -4.362 -5.084 1.00 1.00 C ATOM 229 CE2 TYR A 14 -11.798 -4.762 -6.625 1.00 1.00 C ATOM 230 CZ TYR A 14 -11.307 -4.213 -5.481 1.00 1.00 C ATOM 231 OH TYR A 14 -12.147 -3.483 -4.699 1.00 1.00 O ATOM 0 H TYR A 14 -6.969 -7.468 -9.342 1.00 1.00 H new ATOM 0 HA TYR A 14 -6.803 -5.506 -7.354 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -8.692 -6.146 -8.979 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -9.000 -7.559 -7.989 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -8.095 -5.268 -5.620 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -11.273 -5.981 -8.367 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -9.663 -3.911 -4.168 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -12.831 -4.621 -6.906 1.00 1.00 H new ATOM 0 HH TYR A 14 -13.038 -3.461 -5.107 1.00 1.00 H new ATOM 241 N ARG A 15 -5.996 -6.983 -5.448 1.00 1.00 N ATOM 242 CA ARG A 15 -5.772 -7.596 -4.150 1.00 1.00 C ATOM 243 C ARG A 15 -5.226 -6.563 -3.162 1.00 1.00 C ATOM 244 O ARG A 15 -5.128 -6.834 -1.966 1.00 1.00 O ATOM 245 CB ARG A 15 -4.787 -8.762 -4.254 1.00 1.00 C ATOM 246 CG ARG A 15 -5.509 -10.059 -4.626 1.00 1.00 C ATOM 247 CD ARG A 15 -6.037 -10.770 -3.379 1.00 1.00 C ATOM 248 NE ARG A 15 -6.649 -12.064 -3.754 1.00 1.00 N ATOM 249 CZ ARG A 15 -5.993 -13.233 -3.753 1.00 1.00 C ATOM 250 NH1 ARG A 15 -4.716 -13.284 -3.353 1.00 1.00 N ATOM 251 NH2 ARG A 15 -6.615 -14.350 -4.154 1.00 1.00 N ATOM 0 H ARG A 15 -5.249 -6.363 -5.761 1.00 1.00 H new ATOM 0 HA ARG A 15 -6.730 -7.975 -3.793 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -4.029 -8.536 -5.004 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -4.268 -8.890 -3.304 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -6.336 -9.838 -5.301 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -4.827 -10.718 -5.163 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -5.223 -10.935 -2.672 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -6.773 -10.142 -2.877 1.00 1.00 H new ATOM 0 HE ARG A 15 -7.631 -12.067 -4.030 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -4.242 -12.433 -3.049 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -4.217 -14.174 -3.352 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -7.587 -14.311 -4.460 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -6.116 -15.240 -4.153 1.00 1.00 H new ATOM 265 N TYR A 16 -4.884 -5.401 -3.699 1.00 1.00 N ATOM 266 CA TYR A 16 -4.351 -4.326 -2.880 1.00 1.00 C ATOM 267 C TYR A 16 -4.136 -3.059 -3.709 1.00 1.00 C ATOM 268 O TYR A 16 -3.836 -3.135 -4.900 1.00 1.00 O ATOM 269 CB TYR A 16 -2.997 -4.820 -2.365 1.00 1.00 C ATOM 270 CG TYR A 16 -1.806 -4.363 -3.210 1.00 1.00 C ATOM 271 CD1 TYR A 16 -1.563 -4.951 -4.435 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.975 -3.363 -2.747 1.00 1.00 C ATOM 273 CE1 TYR A 16 -0.442 -4.521 -5.230 1.00 1.00 C ATOM 274 CE2 TYR A 16 0.146 -2.933 -3.542 1.00 1.00 C ATOM 275 CZ TYR A 16 0.357 -3.533 -4.744 1.00 1.00 C ATOM 276 OH TYR A 16 1.416 -3.127 -5.495 1.00 1.00 O ATOM 0 H TYR A 16 -4.966 -5.181 -4.692 1.00 1.00 H new ATOM 0 HA TYR A 16 -5.041 -4.080 -2.073 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -2.859 -4.470 -1.342 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -3.008 -5.909 -2.330 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -2.213 -5.733 -4.797 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -1.165 -2.903 -1.789 1.00 1.00 H new ATOM 0 HE1 TYR A 16 -0.240 -4.973 -6.190 1.00 1.00 H new ATOM 0 HE2 TYR A 16 0.804 -2.152 -3.192 1.00 1.00 H new ATOM 0 HH TYR A 16 1.897 -2.415 -5.024 1.00 1.00 H new ATOM 286 N PRO A 17 -4.302 -1.892 -3.030 1.00 1.00 N ATOM 287 CA PRO A 17 -4.129 -0.610 -3.692 1.00 1.00 C ATOM 288 C PRO A 17 -2.648 -0.306 -3.921 1.00 1.00 C ATOM 289 O PRO A 17 -2.113 -0.579 -4.995 1.00 1.00 O ATOM 290 CB PRO A 17 -4.808 0.398 -2.779 1.00 1.00 C ATOM 291 CG PRO A 17 -4.927 -0.280 -1.424 1.00 1.00 C ATOM 292 CD PRO A 17 -4.657 -1.763 -1.620 1.00 1.00 C ATOM 0 HA PRO A 17 -4.572 -0.588 -4.688 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -4.223 1.315 -2.707 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.789 0.675 -3.164 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -4.214 0.148 -0.719 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.921 -0.125 -1.006 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.848 -2.107 -0.975 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -5.535 -2.361 -1.376 1.00 1.00 H new ATOM 300 N ASN A 18 -2.026 0.254 -2.894 1.00 1.00 N ATOM 301 CA ASN A 18 -0.616 0.598 -2.970 1.00 1.00 C ATOM 302 C ASN A 18 -0.113 0.982 -1.577 1.00 1.00 C ATOM 303 O ASN A 18 0.644 0.235 -0.959 1.00 1.00 O ATOM 304 CB ASN A 18 -0.389 1.791 -3.900 1.00 1.00 C ATOM 305 CG ASN A 18 -1.716 2.458 -4.270 1.00 1.00 C ATOM 306 OD1 ASN A 18 -2.436 2.975 -3.431 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.998 2.417 -5.569 1.00 1.00 N ATOM 0 H ASN A 18 -2.472 0.478 -2.005 1.00 1.00 H new ATOM 0 HA ASN A 18 -0.079 -0.268 -3.357 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.264 2.516 -3.414 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.120 1.460 -4.805 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.861 2.834 -5.917 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -1.351 1.968 -6.217 1.00 1.00 H new ATOM 314 N GLN A 19 -0.556 2.145 -1.123 1.00 1.00 N ATOM 315 CA GLN A 19 -0.160 2.637 0.186 1.00 1.00 C ATOM 316 C GLN A 19 1.359 2.810 0.251 1.00 1.00 C ATOM 317 O GLN A 19 1.988 2.429 1.237 1.00 1.00 O ATOM 318 CB GLN A 19 -0.655 1.706 1.294 1.00 1.00 C ATOM 319 CG GLN A 19 -2.003 1.083 0.926 1.00 1.00 C ATOM 320 CD GLN A 19 -2.830 0.787 2.179 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.899 1.335 2.392 1.00 1.00 O ATOM 322 NE2 GLN A 19 -2.278 -0.109 2.992 1.00 1.00 N ATOM 0 H GLN A 19 -1.185 2.761 -1.638 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.623 3.611 0.342 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.078 0.918 1.467 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.750 2.263 2.226 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.554 1.760 0.273 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.841 0.162 0.366 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -1.380 -0.530 2.753 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.753 -0.376 3.855 1.00 1.00 H new ATOM 331 N VAL A 20 1.903 3.385 -0.811 1.00 1.00 N ATOM 332 CA VAL A 20 3.336 3.612 -0.886 1.00 1.00 C ATOM 333 C VAL A 20 3.602 4.928 -1.622 1.00 1.00 C ATOM 334 O VAL A 20 3.884 4.928 -2.819 1.00 1.00 O ATOM 335 CB VAL A 20 4.023 2.412 -1.542 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.090 1.226 -0.578 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.321 2.022 -2.844 1.00 1.00 C ATOM 0 H VAL A 20 1.378 3.700 -1.626 1.00 1.00 H new ATOM 0 HA VAL A 20 3.760 3.706 0.114 1.00 1.00 H new ATOM 0 HB VAL A 20 5.044 2.703 -1.787 1.00 1.00 H new ATOM 0 HG11 VAL A 20 4.583 0.386 -1.068 1.00 1.00 H new ATOM 0 HG12 VAL A 20 4.655 1.510 0.310 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.080 0.935 -0.288 1.00 1.00 H new ATOM 0 HG21 VAL A 20 3.829 1.167 -3.289 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.284 1.759 -2.634 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.348 2.862 -3.538 1.00 1.00 H new ATOM 347 N TYR A 21 3.502 6.017 -0.874 1.00 1.00 N ATOM 348 CA TYR A 21 3.727 7.336 -1.440 1.00 1.00 C ATOM 349 C TYR A 21 3.540 8.426 -0.382 1.00 1.00 C ATOM 350 O TYR A 21 3.272 8.128 0.780 1.00 1.00 O ATOM 351 CB TYR A 21 2.669 7.514 -2.530 1.00 1.00 C ATOM 352 CG TYR A 21 1.358 6.775 -2.252 1.00 1.00 C ATOM 353 CD1 TYR A 21 0.827 6.769 -0.978 1.00 1.00 C ATOM 354 CD2 TYR A 21 0.708 6.114 -3.274 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.407 6.074 -0.716 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.526 5.419 -3.012 1.00 1.00 C ATOM 357 CZ TYR A 21 -1.022 5.433 -1.746 1.00 1.00 C ATOM 358 OH TYR A 21 -2.187 4.777 -1.498 1.00 1.00 O ATOM 0 H TYR A 21 3.268 6.013 0.119 1.00 1.00 H new ATOM 0 HA TYR A 21 4.743 7.419 -1.826 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.457 8.577 -2.646 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.077 7.165 -3.478 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.337 7.285 -0.178 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.125 6.118 -4.270 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.834 6.062 0.276 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -1.046 4.899 -3.803 1.00 1.00 H new ATOM 0 HH TYR A 21 -2.471 4.298 -2.305 1.00 1.00 H new ATOM 368 N TYR A 22 3.691 9.666 -0.824 1.00 1.00 N ATOM 369 CA TYR A 22 3.542 10.802 0.071 1.00 1.00 C ATOM 370 C TYR A 22 2.146 11.416 -0.050 1.00 1.00 C ATOM 371 O TYR A 22 2.009 12.626 -0.222 1.00 1.00 O ATOM 372 CB TYR A 22 4.580 11.832 -0.379 1.00 1.00 C ATOM 373 CG TYR A 22 4.838 11.837 -1.887 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.857 12.273 -2.754 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.053 11.406 -2.381 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.100 12.278 -4.173 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.296 11.411 -3.800 1.00 1.00 C ATOM 378 CZ TYR A 22 5.307 11.847 -4.626 1.00 1.00 C ATOM 379 OH TYR A 22 5.537 11.852 -5.967 1.00 1.00 O ATOM 0 H TYR A 22 3.915 9.909 -1.789 1.00 1.00 H new ATOM 0 HA TYR A 22 3.680 10.495 1.108 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.248 12.824 -0.074 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.519 11.637 0.139 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.907 12.611 -2.368 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.821 11.065 -1.703 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.340 12.617 -4.862 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.242 11.076 -4.200 1.00 1.00 H new ATOM 0 HH TYR A 22 6.441 11.519 -6.145 1.00 1.00 H new ATOM 389 N ARG A 23 1.145 10.553 0.044 1.00 1.00 N ATOM 390 CA ARG A 23 -0.236 10.996 -0.053 1.00 1.00 C ATOM 391 C ARG A 23 -0.920 10.902 1.312 1.00 1.00 C ATOM 392 O ARG A 23 -1.698 11.780 1.682 1.00 1.00 O ATOM 393 CB ARG A 23 -1.015 10.154 -1.065 1.00 1.00 C ATOM 394 CG ARG A 23 -1.061 10.842 -2.431 1.00 1.00 C ATOM 395 CD ARG A 23 -0.224 10.079 -3.459 1.00 1.00 C ATOM 396 NE ARG A 23 -0.843 8.764 -3.739 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.882 8.584 -4.566 1.00 1.00 C ATOM 398 NH1 ARG A 23 -2.365 9.617 -5.270 1.00 1.00 N ATOM 399 NH2 ARG A 23 -2.439 7.371 -4.688 1.00 1.00 N ATOM 0 H ARG A 23 1.262 9.550 0.186 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.229 12.033 -0.389 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.549 9.174 -1.163 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -2.030 9.990 -0.702 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -2.093 10.908 -2.774 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.690 11.863 -2.340 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -0.147 10.658 -4.380 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.790 9.941 -3.084 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.455 7.944 -3.274 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -1.942 10.540 -5.176 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -3.156 9.480 -5.899 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -2.072 6.585 -4.151 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -3.230 7.234 -5.317 1.00 1.00 H new ATOM 413 N PRO A 24 -0.598 9.801 2.043 1.00 1.00 N ATOM 414 CA PRO A 24 -1.173 9.581 3.359 1.00 1.00 C ATOM 415 C PRO A 24 -0.531 10.502 4.399 1.00 1.00 C ATOM 416 O PRO A 24 -0.730 10.322 5.599 1.00 1.00 O ATOM 417 CB PRO A 24 -0.942 8.107 3.647 1.00 1.00 C ATOM 418 CG PRO A 24 0.156 7.663 2.695 1.00 1.00 C ATOM 419 CD PRO A 24 0.320 8.740 1.636 1.00 1.00 C ATOM 0 HA PRO A 24 -2.236 9.819 3.399 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.645 7.954 4.684 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.853 7.531 3.488 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.091 7.513 3.235 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -0.102 6.710 2.233 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.348 9.100 1.593 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.073 8.361 0.644 1.00 1.00 H new ATOM 427 N VAL A 25 0.227 11.467 3.900 1.00 1.00 N ATOM 428 CA VAL A 25 0.900 12.416 4.771 1.00 1.00 C ATOM 429 C VAL A 25 -0.004 13.631 4.989 1.00 1.00 C ATOM 430 O VAL A 25 0.221 14.419 5.906 1.00 1.00 O ATOM 431 CB VAL A 25 2.266 12.784 4.187 1.00 1.00 C ATOM 432 CG1 VAL A 25 3.174 11.555 4.099 1.00 1.00 C ATOM 433 CG2 VAL A 25 2.116 13.454 2.820 1.00 1.00 C ATOM 0 H VAL A 25 0.390 11.612 2.904 1.00 1.00 H new ATOM 0 HA VAL A 25 1.088 11.971 5.748 1.00 1.00 H new ATOM 0 HB VAL A 25 2.736 13.500 4.861 1.00 1.00 H new ATOM 0 HG11 VAL A 25 4.138 11.844 3.681 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.321 11.139 5.096 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.710 10.805 3.458 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.101 13.705 2.428 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.615 12.772 2.133 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.524 14.363 2.924 1.00 1.00 H new