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= 0.0256! C(o=1.2!,f=-5.4!) USER MOD Set 1.2: A 21 TYR OH : rot -173:sc= 1.22 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= -2.11! C(o=-2.1!,f=-1.5!) 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= -0.219 X(o=-0.22,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N ASP A 3 4.582 8.460 5.904 1.00 1.00 N ATOM 25 CA ASP A 3 3.462 7.617 6.283 1.00 1.00 C ATOM 26 C ASP A 3 3.304 6.493 5.256 1.00 1.00 C ATOM 27 O ASP A 3 3.642 6.665 4.086 1.00 1.00 O ATOM 28 CB ASP A 3 2.157 8.415 6.313 1.00 1.00 C ATOM 29 CG ASP A 3 1.956 9.277 7.561 1.00 1.00 C ATOM 30 OD1 ASP A 3 1.928 8.685 8.661 1.00 1.00 O ATOM 31 OD2 ASP A 3 1.834 10.509 7.386 1.00 1.00 O ATOM 0 HA ASP A 3 3.663 7.216 7.277 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.122 9.060 5.435 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.321 7.720 6.231 1.00 1.00 H new ATOM 36 N TYR A 4 2.792 5.368 5.731 1.00 1.00 N ATOM 37 CA TYR A 4 2.586 4.216 4.870 1.00 1.00 C ATOM 38 C TYR A 4 1.770 3.136 5.583 1.00 1.00 C ATOM 39 O TYR A 4 1.161 3.397 6.619 1.00 1.00 O ATOM 40 CB TYR A 4 3.979 3.666 4.561 1.00 1.00 C ATOM 41 CG TYR A 4 4.922 3.646 5.766 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.808 2.651 6.715 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.887 4.624 5.903 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.695 2.633 7.849 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.774 4.605 7.038 1.00 1.00 C ATOM 46 CZ TYR A 4 6.634 3.611 7.955 1.00 1.00 C ATOM 47 OH TYR A 4 7.471 3.593 9.026 1.00 1.00 O ATOM 0 H TYR A 4 2.513 5.229 6.702 1.00 1.00 H new ATOM 0 HA TYR A 4 2.041 4.502 3.971 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.880 2.652 4.173 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.429 4.267 3.771 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.054 1.886 6.607 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.977 5.403 5.160 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.616 1.860 8.599 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.533 5.364 7.158 1.00 1.00 H new ATOM 0 HH TYR A 4 8.090 4.351 8.970 1.00 1.00 H new ATOM 57 N GLU A 5 1.786 1.946 5.000 1.00 1.00 N ATOM 58 CA GLU A 5 1.056 0.825 5.568 1.00 1.00 C ATOM 59 C GLU A 5 1.521 -0.487 4.933 1.00 1.00 C ATOM 60 O GLU A 5 0.943 -0.943 3.947 1.00 1.00 O ATOM 61 CB GLU A 5 -0.453 1.012 5.398 1.00 1.00 C ATOM 62 CG GLU A 5 -1.104 1.444 6.714 1.00 1.00 C ATOM 63 CD GLU A 5 -1.509 0.228 7.550 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.585 -0.479 8.009 1.00 1.00 O ATOM 65 OE2 GLU A 5 -2.733 0.032 7.711 1.00 1.00 O ATOM 0 H GLU A 5 2.293 1.734 4.141 1.00 1.00 H new ATOM 0 HA GLU A 5 1.266 0.783 6.637 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.646 1.761 4.630 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.902 0.080 5.055 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.410 2.065 7.281 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -1.982 2.056 6.506 1.00 1.00 H new ATOM 72 N ASP A 6 2.560 -1.057 5.525 1.00 1.00 N ATOM 73 CA ASP A 6 3.109 -2.308 5.029 1.00 1.00 C ATOM 74 C ASP A 6 2.349 -3.478 5.657 1.00 1.00 C ATOM 75 O ASP A 6 2.574 -3.818 6.817 1.00 1.00 O ATOM 76 CB ASP A 6 4.586 -2.448 5.405 1.00 1.00 C ATOM 77 CG ASP A 6 5.564 -1.758 4.452 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.962 -2.420 3.470 1.00 1.00 O ATOM 79 OD2 ASP A 6 5.890 -0.583 4.728 1.00 1.00 O ATOM 0 H ASP A 6 3.036 -0.676 6.343 1.00 1.00 H new ATOM 0 HA ASP A 6 3.010 -2.313 3.943 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.731 -2.042 6.406 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.835 -3.508 5.452 1.00 1.00 H new ATOM 84 N ARG A 7 1.463 -4.061 4.862 1.00 1.00 N ATOM 85 CA ARG A 7 0.668 -5.186 5.326 1.00 1.00 C ATOM 86 C ARG A 7 0.047 -5.922 4.137 1.00 1.00 C ATOM 87 O ARG A 7 0.415 -7.059 3.845 1.00 1.00 O ATOM 88 CB ARG A 7 -0.445 -4.722 6.268 1.00 1.00 C ATOM 89 CG ARG A 7 -0.206 -5.232 7.691 1.00 1.00 C ATOM 90 CD ARG A 7 -0.962 -4.380 8.712 1.00 1.00 C ATOM 91 NE ARG A 7 -0.133 -3.223 9.119 1.00 1.00 N ATOM 92 CZ ARG A 7 0.583 -3.173 10.251 1.00 1.00 C ATOM 93 NH1 ARG A 7 0.437 -4.128 11.178 1.00 1.00 N ATOM 94 NH2 ARG A 7 1.443 -2.166 10.455 1.00 1.00 N ATOM 0 H ARG A 7 1.278 -3.776 3.900 1.00 1.00 H new ATOM 0 HA ARG A 7 1.331 -5.860 5.869 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.493 -3.633 6.271 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.407 -5.083 5.905 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.529 -6.270 7.768 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.861 -5.212 7.914 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.901 -4.032 8.283 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -1.214 -4.982 9.585 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.105 -2.413 8.499 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -0.219 -4.893 11.023 1.00 1.00 H new ATOM 0 HH12 ARG A 7 0.982 -4.090 12.039 1.00 1.00 H new ATOM 0 HH21 ARG A 7 1.553 -1.438 9.749 1.00 1.00 H new ATOM 0 HH22 ARG A 7 1.988 -2.127 11.316 1.00 1.00 H new ATOM 108 N TYR A 8 -0.885 -5.244 3.483 1.00 1.00 N ATOM 109 CA TYR A 8 -1.560 -5.820 2.333 1.00 1.00 C ATOM 110 C TYR A 8 -0.650 -6.807 1.600 1.00 1.00 C ATOM 111 O TYR A 8 0.326 -6.407 0.969 1.00 1.00 O ATOM 112 CB TYR A 8 -1.878 -4.649 1.400 1.00 1.00 C ATOM 113 CG TYR A 8 -3.344 -4.575 0.971 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.879 -5.563 0.169 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.133 -3.521 1.385 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.259 -5.494 -0.236 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.513 -3.452 0.980 1.00 1.00 C ATOM 118 CZ TYR A 8 -6.008 -4.442 0.190 1.00 1.00 C ATOM 119 OH TYR A 8 -7.312 -4.376 -0.192 1.00 1.00 O ATOM 0 H TYR A 8 -1.188 -4.301 3.728 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.453 -6.361 2.644 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.609 -3.718 1.898 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.253 -4.727 0.510 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.262 -6.388 -0.155 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.715 -2.748 2.013 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.689 -6.260 -0.864 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.141 -2.632 1.297 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.724 -3.572 0.187 1.00 1.00 H new ATOM 129 N TYR A 9 -1.004 -8.080 1.708 1.00 1.00 N ATOM 130 CA TYR A 9 -0.231 -9.128 1.063 1.00 1.00 C ATOM 131 C TYR A 9 0.124 -8.742 -0.374 1.00 1.00 C ATOM 132 O TYR A 9 -0.754 -8.647 -1.230 1.00 1.00 O ATOM 133 CB TYR A 9 -1.134 -10.363 1.039 1.00 1.00 C ATOM 134 CG TYR A 9 -2.629 -10.042 1.085 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.210 -9.632 2.268 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.396 -10.163 -0.056 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.617 -9.330 2.311 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.804 -9.861 -0.012 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.345 -9.459 1.170 1.00 1.00 C ATOM 140 OH TYR A 9 -6.674 -9.174 1.211 1.00 1.00 O ATOM 0 H TYR A 9 -1.815 -8.409 2.232 1.00 1.00 H new ATOM 0 HA TYR A 9 0.702 -9.302 1.599 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -0.924 -10.937 0.136 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.883 -11.000 1.887 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.610 -9.538 3.161 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -2.941 -10.484 -0.981 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -5.084 -9.008 3.230 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.416 -9.952 -0.897 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.065 -9.310 0.323 1.00 1.00 H new ATOM 150 N ARG A 10 1.414 -8.531 -0.595 1.00 1.00 N ATOM 151 CA ARG A 10 1.896 -8.157 -1.914 1.00 1.00 C ATOM 152 C ARG A 10 2.142 -9.406 -2.762 1.00 1.00 C ATOM 153 O ARG A 10 3.147 -10.093 -2.586 1.00 1.00 O ATOM 154 CB ARG A 10 3.193 -7.351 -1.818 1.00 1.00 C ATOM 155 CG ARG A 10 2.950 -6.000 -1.143 1.00 1.00 C ATOM 156 CD ARG A 10 3.279 -6.066 0.350 1.00 1.00 C ATOM 157 NE ARG A 10 3.596 -4.713 0.859 1.00 1.00 N ATOM 158 CZ ARG A 10 2.721 -3.698 0.893 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.426 -3.922 0.629 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.141 -2.461 1.190 1.00 1.00 N ATOM 0 H ARG A 10 2.140 -8.612 0.117 1.00 1.00 H new ATOM 0 HA ARG A 10 1.131 -7.539 -2.384 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.935 -7.915 -1.253 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.603 -7.195 -2.816 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.563 -5.235 -1.621 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.909 -5.704 -1.277 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.434 -6.481 0.899 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.125 -6.733 0.515 1.00 1.00 H new ATOM 0 HE ARG A 10 4.540 -4.542 1.206 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.107 -4.864 0.403 1.00 1.00 H new ATOM 0 HH12 ARG A 10 0.759 -3.150 0.655 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.127 -2.291 1.390 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.475 -1.689 1.216 1.00 1.00 H new ATOM 174 N GLU A 11 1.206 -9.663 -3.664 1.00 1.00 N ATOM 175 CA GLU A 11 1.308 -10.818 -4.541 1.00 1.00 C ATOM 176 C GLU A 11 1.513 -10.369 -5.989 1.00 1.00 C ATOM 177 O GLU A 11 2.541 -10.667 -6.595 1.00 1.00 O ATOM 178 CB GLU A 11 0.074 -11.713 -4.414 1.00 1.00 C ATOM 179 CG GLU A 11 -0.845 -11.225 -3.292 1.00 1.00 C ATOM 180 CD GLU A 11 -0.386 -11.762 -1.935 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.730 -11.381 -1.522 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.163 -12.542 -1.342 1.00 1.00 O ATOM 0 H GLU A 11 0.373 -9.091 -3.807 1.00 1.00 H new ATOM 0 HA GLU A 11 2.175 -11.405 -4.237 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.472 -11.722 -5.358 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.384 -12.739 -4.215 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.853 -10.135 -3.272 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.867 -11.548 -3.488 1.00 1.00 H new ATOM 189 N ASN A 12 0.519 -9.659 -6.501 1.00 1.00 N ATOM 190 CA ASN A 12 0.577 -9.165 -7.867 1.00 1.00 C ATOM 191 C ASN A 12 -0.819 -8.716 -8.302 1.00 1.00 C ATOM 192 O ASN A 12 -1.088 -7.520 -8.399 1.00 1.00 O ATOM 193 CB ASN A 12 1.044 -10.260 -8.828 1.00 1.00 C ATOM 194 CG ASN A 12 0.486 -10.029 -10.234 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.562 -8.945 -10.789 1.00 1.00 O ATOM 196 ND2 ASN A 12 -0.076 -11.105 -10.776 1.00 1.00 N ATOM 0 H ASN A 12 -0.332 -9.414 -5.995 1.00 1.00 H new ATOM 0 HA ASN A 12 1.282 -8.335 -7.897 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.133 -10.278 -8.863 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.721 -11.234 -8.460 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.478 -11.054 -11.712 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -0.106 -11.982 -10.256 1.00 1.00 H new ATOM 203 N MET A 13 -1.670 -9.700 -8.554 1.00 1.00 N ATOM 204 CA MET A 13 -3.032 -9.422 -8.978 1.00 1.00 C ATOM 205 C MET A 13 -3.784 -8.621 -7.913 1.00 1.00 C ATOM 206 O MET A 13 -3.184 -8.145 -6.950 1.00 1.00 O ATOM 207 CB MET A 13 -3.765 -10.739 -9.239 1.00 1.00 C ATOM 208 CG MET A 13 -2.964 -11.634 -10.187 1.00 1.00 C ATOM 209 SD MET A 13 -4.010 -12.925 -10.837 1.00 1.00 S ATOM 210 CE MET A 13 -3.583 -14.258 -9.729 1.00 1.00 C ATOM 0 H MET A 13 -1.443 -10.691 -8.473 1.00 1.00 H new ATOM 0 HA MET A 13 -2.995 -8.830 -9.893 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.932 -11.259 -8.296 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.746 -10.535 -9.668 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.556 -11.039 -11.004 1.00 1.00 H new ATOM 0 HG3 MET A 13 -2.117 -12.072 -9.658 1.00 1.00 H new ATOM 0 HE1 MET A 13 -4.151 -15.149 -9.996 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.517 -14.470 -9.809 1.00 1.00 H new ATOM 0 HE3 MET A 13 -3.820 -13.970 -8.705 1.00 1.00 H new ATOM 220 N TYR A 14 -5.086 -8.496 -8.122 1.00 1.00 N ATOM 221 CA TYR A 14 -5.927 -7.761 -7.192 1.00 1.00 C ATOM 222 C TYR A 14 -5.866 -8.378 -5.793 1.00 1.00 C ATOM 223 O TYR A 14 -6.804 -9.051 -5.367 1.00 1.00 O ATOM 224 CB TYR A 14 -7.355 -7.881 -7.728 1.00 1.00 C ATOM 225 CG TYR A 14 -8.375 -7.024 -6.978 1.00 1.00 C ATOM 226 CD1 TYR A 14 -8.025 -6.415 -5.790 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.647 -6.858 -7.489 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.986 -5.608 -5.084 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.607 -6.051 -6.783 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.230 -5.465 -5.615 1.00 1.00 C ATOM 231 OH TYR A 14 -11.137 -4.703 -4.948 1.00 1.00 O ATOM 0 H TYR A 14 -5.580 -8.891 -8.922 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.597 -6.725 -7.112 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.362 -7.598 -8.781 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.665 -8.925 -7.677 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -7.030 -6.544 -5.390 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.922 -7.334 -8.419 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.725 -5.127 -4.153 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.605 -5.914 -7.172 1.00 1.00 H new ATOM 0 HH TYR A 14 -11.982 -4.690 -5.445 1.00 1.00 H new ATOM 241 N ARG A 15 -4.754 -8.127 -5.118 1.00 1.00 N ATOM 242 CA ARG A 15 -4.559 -8.649 -3.776 1.00 1.00 C ATOM 243 C ARG A 15 -4.121 -7.530 -2.829 1.00 1.00 C ATOM 244 O ARG A 15 -4.064 -7.726 -1.616 1.00 1.00 O ATOM 245 CB ARG A 15 -3.506 -9.759 -3.765 1.00 1.00 C ATOM 246 CG ARG A 15 -4.124 -11.105 -4.149 1.00 1.00 C ATOM 247 CD ARG A 15 -4.485 -11.918 -2.904 1.00 1.00 C ATOM 248 NE ARG A 15 -4.984 -13.254 -3.300 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.207 -14.338 -3.433 1.00 1.00 C ATOM 250 NH1 ARG A 15 -2.930 -14.300 -3.029 1.00 1.00 N ATOM 251 NH2 ARG A 15 -4.706 -15.459 -3.971 1.00 1.00 N ATOM 0 H ARG A 15 -3.979 -7.569 -5.475 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.510 -9.062 -3.439 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.704 -9.511 -4.461 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.058 -9.830 -2.774 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -5.017 -10.940 -4.752 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.423 -11.668 -4.765 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.611 -12.023 -2.262 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.245 -11.394 -2.325 1.00 1.00 H new ATOM 0 HE ARG A 15 -5.982 -13.356 -3.483 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -2.550 -13.446 -2.620 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -2.338 -15.125 -3.130 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -5.678 -15.488 -4.280 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -4.114 -16.284 -4.072 1.00 1.00 H new ATOM 265 N TYR A 16 -3.824 -6.382 -3.419 1.00 1.00 N ATOM 266 CA TYR A 16 -3.393 -5.231 -2.644 1.00 1.00 C ATOM 267 C TYR A 16 -3.221 -4.001 -3.537 1.00 1.00 C ATOM 268 O TYR A 16 -2.860 -4.124 -4.706 1.00 1.00 O ATOM 269 CB TYR A 16 -2.035 -5.609 -2.048 1.00 1.00 C ATOM 270 CG TYR A 16 -0.839 -5.119 -2.866 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.506 -5.750 -4.048 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.093 -4.046 -2.424 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.620 -5.289 -4.818 1.00 1.00 C ATOM 274 CE2 TYR A 16 1.033 -3.585 -3.194 1.00 1.00 C ATOM 275 CZ TYR A 16 1.334 -4.229 -4.353 1.00 1.00 C ATOM 276 OH TYR A 16 2.398 -3.794 -5.080 1.00 1.00 O ATOM 0 H TYR A 16 -3.873 -6.224 -4.425 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.131 -4.984 -1.880 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -1.965 -5.199 -1.040 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -1.979 -6.694 -1.956 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.090 -6.589 -4.395 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.354 -3.552 -1.500 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.891 -5.774 -5.744 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.625 -2.746 -2.858 1.00 1.00 H new ATOM 0 HH TYR A 16 2.813 -3.030 -4.628 1.00 1.00 H new ATOM 286 N PRO A 17 -3.493 -2.812 -2.936 1.00 1.00 N ATOM 287 CA PRO A 17 -3.371 -1.560 -3.664 1.00 1.00 C ATOM 288 C PRO A 17 -1.902 -1.172 -3.846 1.00 1.00 C ATOM 289 O PRO A 17 -1.313 -1.432 -4.893 1.00 1.00 O ATOM 290 CB PRO A 17 -4.156 -0.550 -2.843 1.00 1.00 C ATOM 291 CG PRO A 17 -4.295 -1.158 -1.457 1.00 1.00 C ATOM 292 CD PRO A 17 -3.921 -2.628 -1.552 1.00 1.00 C ATOM 0 HA PRO A 17 -3.766 -1.622 -4.678 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.636 0.407 -2.799 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.134 -0.361 -3.287 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.646 -0.644 -0.748 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.316 -1.047 -1.092 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.123 -2.880 -0.854 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.769 -3.269 -1.311 1.00 1.00 H new ATOM 300 N ASN A 18 -1.354 -0.556 -2.809 1.00 1.00 N ATOM 301 CA ASN A 18 0.035 -0.129 -2.841 1.00 1.00 C ATOM 302 C ASN A 18 0.444 0.366 -1.452 1.00 1.00 C ATOM 303 O ASN A 18 1.172 -0.318 -0.735 1.00 1.00 O ATOM 304 CB ASN A 18 0.235 1.021 -3.831 1.00 1.00 C ATOM 305 CG ASN A 18 -1.108 1.613 -4.262 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.824 2.224 -3.486 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.409 1.399 -5.540 1.00 1.00 N ATOM 0 H ASN A 18 -1.846 -0.342 -1.942 1.00 1.00 H new ATOM 0 HA ASN A 18 0.643 -0.980 -3.149 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.848 1.797 -3.373 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.776 0.662 -4.707 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.284 1.755 -5.924 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.764 0.879 -6.136 1.00 1.00 H new ATOM 314 N GLN A 19 -0.042 1.552 -1.115 1.00 1.00 N ATOM 315 CA GLN A 19 0.264 2.146 0.175 1.00 1.00 C ATOM 316 C GLN A 19 1.763 2.432 0.286 1.00 1.00 C ATOM 317 O GLN A 19 2.370 2.184 1.326 1.00 1.00 O ATOM 318 CB GLN A 19 -0.209 1.247 1.319 1.00 1.00 C ATOM 319 CG GLN A 19 -1.481 0.490 0.932 1.00 1.00 C ATOM 320 CD GLN A 19 -2.384 0.277 2.148 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.336 1.003 2.383 1.00 1.00 O ATOM 322 NE2 GLN A 19 -2.035 -0.759 2.906 1.00 1.00 N ATOM 0 H GLN A 19 -0.645 2.117 -1.713 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.273 3.091 0.254 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.577 0.537 1.577 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.397 1.851 2.207 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.021 1.047 0.167 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.217 -0.474 0.498 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -1.226 -1.327 2.653 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.576 -0.986 3.740 1.00 1.00 H new ATOM 331 N VAL A 20 2.316 2.949 -0.801 1.00 1.00 N ATOM 332 CA VAL A 20 3.733 3.271 -0.839 1.00 1.00 C ATOM 333 C VAL A 20 3.936 4.568 -1.624 1.00 1.00 C ATOM 334 O VAL A 20 4.250 4.536 -2.813 1.00 1.00 O ATOM 335 CB VAL A 20 4.521 2.093 -1.416 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.565 0.926 -0.428 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.942 1.652 -2.761 1.00 1.00 C ATOM 0 H VAL A 20 1.809 3.153 -1.662 1.00 1.00 H new ATOM 0 HA VAL A 20 4.114 3.438 0.168 1.00 1.00 H new ATOM 0 HB VAL A 20 5.545 2.426 -1.586 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.131 0.102 -0.863 1.00 1.00 H new ATOM 0 HG12 VAL A 20 5.046 1.249 0.495 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.550 0.594 -0.211 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.521 0.814 -3.149 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.904 1.346 -2.628 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.988 2.482 -3.466 1.00 1.00 H new ATOM 347 N TYR A 21 3.747 5.679 -0.928 1.00 1.00 N ATOM 348 CA TYR A 21 3.906 6.985 -1.544 1.00 1.00 C ATOM 349 C TYR A 21 3.671 8.104 -0.528 1.00 1.00 C ATOM 350 O TYR A 21 3.403 7.838 0.643 1.00 1.00 O ATOM 351 CB TYR A 21 2.835 7.070 -2.634 1.00 1.00 C ATOM 352 CG TYR A 21 1.575 6.255 -2.333 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.055 6.236 -1.055 1.00 1.00 C ATOM 354 CD2 TYR A 21 0.959 5.540 -3.339 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.131 5.470 -0.771 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.227 4.774 -3.056 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.713 4.777 -1.786 1.00 1.00 C ATOM 358 OH TYR A 21 -1.833 4.053 -1.518 1.00 1.00 O ATOM 0 H TYR A 21 3.485 5.702 0.058 1.00 1.00 H new ATOM 0 HA TYR A 21 4.915 7.102 -1.938 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.555 8.114 -2.774 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.262 6.726 -3.576 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.538 6.796 -0.267 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.366 5.555 -4.339 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.548 5.446 0.225 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.719 4.210 -3.835 1.00 1.00 H new ATOM 0 HH TYR A 21 -2.075 3.522 -2.305 1.00 1.00 H new ATOM 368 N TYR A 22 3.781 9.333 -1.012 1.00 1.00 N ATOM 369 CA TYR A 22 3.584 10.493 -0.160 1.00 1.00 C ATOM 370 C TYR A 22 2.163 11.043 -0.302 1.00 1.00 C ATOM 371 O TYR A 22 1.973 12.250 -0.442 1.00 1.00 O ATOM 372 CB TYR A 22 4.578 11.548 -0.648 1.00 1.00 C ATOM 373 CG TYR A 22 4.867 11.484 -2.149 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.901 11.871 -3.055 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.094 11.038 -2.597 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.173 11.810 -4.468 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.366 10.977 -4.009 1.00 1.00 C ATOM 378 CZ TYR A 22 5.392 11.366 -4.875 1.00 1.00 C ATOM 379 OH TYR A 22 5.650 11.309 -6.209 1.00 1.00 O ATOM 0 H TYR A 22 4.004 9.550 -1.983 1.00 1.00 H new ATOM 0 HA TYR A 22 3.734 10.230 0.887 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.190 12.537 -0.405 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.514 11.430 -0.103 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.941 12.220 -2.705 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.850 10.735 -1.888 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.426 12.110 -5.188 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.322 10.630 -4.373 1.00 1.00 H new ATOM 0 HH TYR A 22 6.560 10.974 -6.352 1.00 1.00 H new ATOM 389 N ARG A 23 1.203 10.131 -0.261 1.00 1.00 N ATOM 390 CA ARG A 23 -0.194 10.510 -0.384 1.00 1.00 C ATOM 391 C ARG A 23 -0.889 10.427 0.977 1.00 1.00 C ATOM 392 O ARG A 23 -1.761 11.239 1.283 1.00 1.00 O ATOM 393 CB ARG A 23 -0.925 9.605 -1.377 1.00 1.00 C ATOM 394 CG ARG A 23 -1.133 10.316 -2.716 1.00 1.00 C ATOM 395 CD ARG A 23 0.029 10.038 -3.671 1.00 1.00 C ATOM 396 NE ARG A 23 -0.182 8.748 -4.365 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.034 8.574 -5.384 1.00 1.00 C ATOM 398 NH1 ARG A 23 -1.773 9.602 -5.823 1.00 1.00 N ATOM 399 NH2 ARG A 23 -1.147 7.372 -5.966 1.00 1.00 N ATOM 0 H ARG A 23 1.365 9.131 -0.144 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.227 11.536 -0.751 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.352 8.691 -1.532 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.890 9.310 -0.964 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -2.067 9.982 -3.168 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -1.224 11.390 -2.551 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.111 10.843 -4.401 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.967 10.013 -3.117 1.00 1.00 H new ATOM 0 HE ARG A 23 0.355 7.941 -4.048 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -1.687 10.517 -5.381 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -2.422 9.469 -6.599 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -0.584 6.589 -5.633 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -1.796 7.240 -6.742 1.00 1.00 H new ATOM 413 N PRO A 24 -0.464 9.413 1.778 1.00 1.00 N ATOM 414 CA PRO A 24 -1.035 9.214 3.099 1.00 1.00 C ATOM 415 C PRO A 24 -0.512 10.259 4.086 1.00 1.00 C ATOM 416 O PRO A 24 -0.630 10.087 5.298 1.00 1.00 O ATOM 417 CB PRO A 24 -0.656 7.793 3.481 1.00 1.00 C ATOM 418 CG PRO A 24 0.500 7.410 2.570 1.00 1.00 C ATOM 419 CD PRO A 24 0.567 8.433 1.448 1.00 1.00 C ATOM 0 HA PRO A 24 -2.118 9.341 3.113 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.363 7.735 4.529 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.499 7.115 3.348 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.436 7.393 3.128 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.352 6.409 2.165 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.552 8.897 1.394 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.378 7.971 0.479 1.00 1.00 H new ATOM 427 N VAL A 25 0.056 11.319 3.530 1.00 1.00 N ATOM 428 CA VAL A 25 0.599 12.392 4.347 1.00 1.00 C ATOM 429 C VAL A 25 -0.401 13.549 4.390 1.00 1.00 C ATOM 430 O VAL A 25 -0.289 14.440 5.231 1.00 1.00 O ATOM 431 CB VAL A 25 1.973 12.808 3.818 1.00 1.00 C ATOM 432 CG1 VAL A 25 2.990 11.678 3.986 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.886 13.255 2.358 1.00 1.00 C ATOM 0 H VAL A 25 0.152 11.458 2.524 1.00 1.00 H new ATOM 0 HA VAL A 25 0.749 12.054 5.372 1.00 1.00 H new ATOM 0 HB VAL A 25 2.316 13.658 4.408 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.958 12.000 3.602 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.084 11.427 5.043 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.654 10.801 3.433 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.876 13.545 2.007 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.511 12.433 1.748 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.209 14.105 2.278 1.00 1.00 H new