USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=10 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= 0.37 K(o=1.6,f=-8.7!) USER MOD Set 1.2: A 21 TYR OH : rot -169:sc= 1.27 USER MOD Single : A 1 GLY N :NH3+ 151:sc= -3.05! (180deg=-3.83!) USER MOD Single : A 2 ASN : amide:sc= -0.344 K(o=-0.34,f=-1.2!) 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= -1.08 K(o=-1.1,f=-1.9!) 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 :FLIP amide:sc= -0.628 F(o=-1.2,f=-0.63) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 83:sc= 0.896 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.032 10.639 2.535 1.00 1.00 N ATOM 2 CA GLY A 1 6.444 9.247 2.461 1.00 1.00 C ATOM 3 C GLY A 1 6.702 8.676 3.857 1.00 1.00 C ATOM 4 O GLY A 1 7.043 7.503 3.998 1.00 1.00 O ATOM 0 H1 GLY A 1 6.327 11.135 1.670 1.00 1.00 H new ATOM 0 H2 GLY A 1 4.997 10.690 2.628 1.00 1.00 H new ATOM 0 H3 GLY A 1 6.477 11.089 3.360 1.00 1.00 H new ATOM 0 HA2 GLY A 1 5.672 8.662 1.962 1.00 1.00 H new ATOM 0 HA3 GLY A 1 7.348 9.163 1.857 1.00 1.00 H new ATOM 10 N ASN A 2 6.529 9.533 4.853 1.00 1.00 N ATOM 11 CA ASN A 2 6.739 9.128 6.232 1.00 1.00 C ATOM 12 C ASN A 2 5.566 8.259 6.689 1.00 1.00 C ATOM 13 O ASN A 2 5.707 7.451 7.606 1.00 1.00 O ATOM 14 CB ASN A 2 6.814 10.344 7.158 1.00 1.00 C ATOM 15 CG ASN A 2 5.834 11.432 6.714 1.00 1.00 C ATOM 16 OD1 ASN A 2 6.117 12.242 5.846 1.00 1.00 O ATOM 17 ND2 ASN A 2 4.670 11.405 7.355 1.00 1.00 N ATOM 0 H ASN A 2 6.246 10.505 4.732 1.00 1.00 H new ATOM 0 HA ASN A 2 7.678 8.577 6.282 1.00 1.00 H new ATOM 0 HB2 ASN A 2 6.588 10.041 8.181 1.00 1.00 H new ATOM 0 HB3 ASN A 2 7.829 10.742 7.160 1.00 1.00 H new ATOM 0 HD21 ASN A 2 3.948 12.090 7.131 1.00 1.00 H new ATOM 0 HD22 ASN A 2 4.499 10.699 8.071 1.00 1.00 H new ATOM 24 N ASP A 3 4.435 8.453 6.027 1.00 1.00 N ATOM 25 CA ASP A 3 3.238 7.696 6.353 1.00 1.00 C ATOM 26 C ASP A 3 3.017 6.616 5.292 1.00 1.00 C ATOM 27 O ASP A 3 3.318 6.824 4.118 1.00 1.00 O ATOM 28 CB ASP A 3 2.003 8.600 6.371 1.00 1.00 C ATOM 29 CG ASP A 3 1.985 9.648 7.485 1.00 1.00 C ATOM 30 OD1 ASP A 3 2.006 9.226 8.662 1.00 1.00 O ATOM 31 OD2 ASP A 3 1.952 10.848 7.135 1.00 1.00 O ATOM 0 H ASP A 3 4.322 9.123 5.266 1.00 1.00 H new ATOM 0 HA ASP A 3 3.377 7.254 7.340 1.00 1.00 H new ATOM 0 HB2 ASP A 3 1.931 9.111 5.411 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.115 7.975 6.466 1.00 1.00 H new ATOM 36 N TYR A 4 2.495 5.486 5.745 1.00 1.00 N ATOM 37 CA TYR A 4 2.231 4.372 4.849 1.00 1.00 C ATOM 38 C TYR A 4 1.426 3.279 5.555 1.00 1.00 C ATOM 39 O TYR A 4 0.720 3.552 6.524 1.00 1.00 O ATOM 40 CB TYR A 4 3.600 3.811 4.459 1.00 1.00 C ATOM 41 CG TYR A 4 4.592 3.730 5.621 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.459 2.742 6.575 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.622 4.645 5.714 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.393 2.666 7.669 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.556 4.569 6.807 1.00 1.00 C ATOM 46 CZ TYR A 4 6.396 3.583 7.730 1.00 1.00 C ATOM 47 OH TYR A 4 7.278 3.512 8.763 1.00 1.00 O ATOM 0 H TYR A 4 2.248 5.317 6.720 1.00 1.00 H new ATOM 0 HA TYR A 4 1.654 4.702 3.986 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.467 2.814 4.038 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.026 4.434 3.673 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.654 2.025 6.501 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.727 5.418 4.967 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.299 1.899 8.423 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.365 5.279 6.892 1.00 1.00 H new ATOM 0 HH TYR A 4 7.941 4.229 8.677 1.00 1.00 H new ATOM 57 N GLU A 5 1.561 2.065 5.042 1.00 1.00 N ATOM 58 CA GLU A 5 0.855 0.930 5.611 1.00 1.00 C ATOM 59 C GLU A 5 1.374 -0.376 5.005 1.00 1.00 C ATOM 60 O GLU A 5 0.727 -0.961 4.138 1.00 1.00 O ATOM 61 CB GLU A 5 -0.655 1.066 5.411 1.00 1.00 C ATOM 62 CG GLU A 5 -1.349 1.455 6.717 1.00 1.00 C ATOM 63 CD GLU A 5 -1.340 0.291 7.711 1.00 1.00 C ATOM 64 OE1 GLU A 5 -1.718 -0.822 7.285 1.00 1.00 O ATOM 65 OE2 GLU A 5 -0.955 0.540 8.873 1.00 1.00 O ATOM 0 H GLU A 5 2.149 1.843 4.239 1.00 1.00 H new ATOM 0 HA GLU A 5 1.045 0.910 6.684 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.858 1.819 4.649 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -1.063 0.124 5.045 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.847 2.317 7.157 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -2.377 1.755 6.512 1.00 1.00 H new ATOM 72 N ASP A 6 2.536 -0.794 5.485 1.00 1.00 N ATOM 73 CA ASP A 6 3.148 -2.019 5.001 1.00 1.00 C ATOM 74 C ASP A 6 2.403 -3.222 5.584 1.00 1.00 C ATOM 75 O ASP A 6 2.606 -3.579 6.744 1.00 1.00 O ATOM 76 CB ASP A 6 4.612 -2.113 5.436 1.00 1.00 C ATOM 77 CG ASP A 6 5.598 -1.342 4.557 1.00 1.00 C ATOM 78 OD1 ASP A 6 6.047 -1.936 3.553 1.00 1.00 O ATOM 79 OD2 ASP A 6 5.882 -0.177 4.909 1.00 1.00 O ATOM 0 H ASP A 6 3.070 -0.306 6.204 1.00 1.00 H new ATOM 0 HA ASP A 6 3.095 -2.015 3.912 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.696 -1.745 6.459 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.905 -3.163 5.450 1.00 1.00 H new ATOM 84 N ARG A 7 1.557 -3.813 4.754 1.00 1.00 N ATOM 85 CA ARG A 7 0.781 -4.967 5.173 1.00 1.00 C ATOM 86 C ARG A 7 0.215 -5.698 3.954 1.00 1.00 C ATOM 87 O ARG A 7 0.752 -6.724 3.536 1.00 1.00 O ATOM 88 CB ARG A 7 -0.372 -4.553 6.090 1.00 1.00 C ATOM 89 CG ARG A 7 -0.132 -5.031 7.523 1.00 1.00 C ATOM 90 CD ARG A 7 -0.845 -4.127 8.530 1.00 1.00 C ATOM 91 NE ARG A 7 -0.190 -2.801 8.573 1.00 1.00 N ATOM 92 CZ ARG A 7 0.829 -2.492 9.386 1.00 1.00 C ATOM 93 NH1 ARG A 7 1.319 -3.414 10.225 1.00 1.00 N ATOM 94 NH2 ARG A 7 1.358 -1.261 9.359 1.00 1.00 N ATOM 0 H ARG A 7 1.392 -3.514 3.793 1.00 1.00 H new ATOM 0 HA ARG A 7 1.448 -5.631 5.723 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.479 -3.468 6.078 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.307 -4.970 5.716 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.488 -6.055 7.633 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.938 -5.041 7.732 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.893 -4.015 8.252 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -0.825 -4.584 9.519 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.536 -2.076 7.944 1.00 1.00 H new ATOM 0 HH11 ARG A 7 0.916 -4.351 10.245 1.00 1.00 H new ATOM 0 HH12 ARG A 7 2.095 -3.179 10.844 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.985 -0.559 8.720 1.00 1.00 H new ATOM 0 HH22 ARG A 7 2.134 -1.026 9.978 1.00 1.00 H new ATOM 108 N TYR A 8 -0.860 -5.142 3.416 1.00 1.00 N ATOM 109 CA TYR A 8 -1.504 -5.728 2.253 1.00 1.00 C ATOM 110 C TYR A 8 -0.561 -6.695 1.533 1.00 1.00 C ATOM 111 O TYR A 8 0.424 -6.273 0.929 1.00 1.00 O ATOM 112 CB TYR A 8 -1.829 -4.561 1.318 1.00 1.00 C ATOM 113 CG TYR A 8 -3.302 -4.480 0.912 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.870 -5.495 0.170 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.063 -3.392 1.290 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.256 -5.419 -0.212 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.449 -3.316 0.909 1.00 1.00 C ATOM 118 CZ TYR A 8 -5.978 -4.333 0.176 1.00 1.00 C ATOM 119 OH TYR A 8 -7.287 -4.261 -0.184 1.00 1.00 O ATOM 0 H TYR A 8 -1.302 -4.291 3.764 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.392 -6.288 2.547 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.545 -3.628 1.806 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.219 -4.649 0.419 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.275 -6.347 -0.124 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.618 -2.598 1.872 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.712 -6.206 -0.794 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.056 -2.471 1.198 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.677 -3.432 0.163 1.00 1.00 H new ATOM 129 N TYR A 9 -0.896 -7.974 1.623 1.00 1.00 N ATOM 130 CA TYR A 9 -0.091 -9.004 0.988 1.00 1.00 C ATOM 131 C TYR A 9 0.237 -8.629 -0.459 1.00 1.00 C ATOM 132 O TYR A 9 -0.654 -8.558 -1.303 1.00 1.00 O ATOM 133 CB TYR A 9 -0.949 -10.271 0.992 1.00 1.00 C ATOM 134 CG TYR A 9 -2.444 -10.010 1.181 1.00 1.00 C ATOM 135 CD1 TYR A 9 -2.947 -9.754 2.440 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.291 -10.029 0.091 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.354 -9.508 2.618 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.699 -9.783 0.268 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.161 -9.535 1.523 1.00 1.00 C ATOM 140 OH TYR A 9 -6.490 -9.303 1.691 1.00 1.00 O ATOM 0 H TYR A 9 -1.713 -8.320 2.126 1.00 1.00 H new ATOM 0 HA TYR A 9 0.852 -9.136 1.518 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -0.799 -10.802 0.052 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.602 -10.930 1.788 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.284 -9.738 3.293 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -2.898 -10.228 -0.895 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -4.760 -9.307 3.598 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.372 -9.795 -0.576 1.00 1.00 H new ATOM 0 HH TYR A 9 -6.943 -9.352 0.823 1.00 1.00 H new ATOM 150 N ARG A 10 1.520 -8.400 -0.700 1.00 1.00 N ATOM 151 CA ARG A 10 1.977 -8.034 -2.030 1.00 1.00 C ATOM 152 C ARG A 10 2.193 -9.288 -2.880 1.00 1.00 C ATOM 153 O ARG A 10 3.190 -9.989 -2.718 1.00 1.00 O ATOM 154 CB ARG A 10 3.283 -7.240 -1.964 1.00 1.00 C ATOM 155 CG ARG A 10 3.074 -5.897 -1.263 1.00 1.00 C ATOM 156 CD ARG A 10 3.369 -6.008 0.234 1.00 1.00 C ATOM 157 NE ARG A 10 3.814 -4.699 0.761 1.00 1.00 N ATOM 158 CZ ARG A 10 2.996 -3.661 0.984 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.669 -3.826 0.907 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.505 -2.459 1.285 1.00 1.00 N ATOM 0 H ARG A 10 2.257 -8.461 0.003 1.00 1.00 H new ATOM 0 HA ARG A 10 1.208 -7.410 -2.485 1.00 1.00 H new ATOM 0 HB2 ARG A 10 4.038 -7.819 -1.431 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.662 -7.073 -2.972 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.723 -5.144 -1.710 1.00 1.00 H new ATOM 0 HG3 ARG A 10 2.048 -5.561 -1.411 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.477 -6.339 0.765 1.00 1.00 H new ATOM 0 HD3 ARG A 10 4.139 -6.760 0.406 1.00 1.00 H new ATOM 0 HE ARG A 10 4.806 -4.579 0.968 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.281 -4.741 0.679 1.00 1.00 H new ATOM 0 HH12 ARG A 10 1.046 -3.036 1.077 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.515 -2.333 1.345 1.00 1.00 H new ATOM 0 HH22 ARG A 10 2.882 -1.669 1.455 1.00 1.00 H new ATOM 174 N GLU A 11 1.241 -9.532 -3.769 1.00 1.00 N ATOM 175 CA GLU A 11 1.314 -10.689 -4.645 1.00 1.00 C ATOM 176 C GLU A 11 1.511 -10.245 -6.096 1.00 1.00 C ATOM 177 O GLU A 11 2.529 -10.558 -6.711 1.00 1.00 O ATOM 178 CB GLU A 11 0.066 -11.563 -4.505 1.00 1.00 C ATOM 179 CG GLU A 11 -0.814 -11.081 -3.350 1.00 1.00 C ATOM 180 CD GLU A 11 -0.351 -11.679 -2.020 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.801 -11.383 -1.635 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.159 -12.420 -1.419 1.00 1.00 O ATOM 0 H GLU A 11 0.415 -8.948 -3.901 1.00 1.00 H new ATOM 0 HA GLU A 11 2.174 -11.290 -4.349 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.503 -11.542 -5.434 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.360 -12.599 -4.335 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.782 -9.993 -3.294 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.851 -11.361 -3.537 1.00 1.00 H new ATOM 189 N ASN A 12 0.522 -9.522 -6.600 1.00 1.00 N ATOM 190 CA ASN A 12 0.574 -9.032 -7.967 1.00 1.00 C ATOM 191 C ASN A 12 -0.825 -8.592 -8.400 1.00 1.00 C ATOM 192 O ASN A 12 -1.097 -7.398 -8.517 1.00 1.00 O ATOM 193 CB ASN A 12 1.045 -10.126 -8.927 1.00 1.00 C ATOM 194 CG ASN A 12 0.517 -9.878 -10.341 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.480 -8.762 -10.832 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.111 -10.980 -10.967 1.00 1.00 N ATOM 0 H ASN A 12 -0.320 -9.264 -6.086 1.00 1.00 H new ATOM 0 HA ASN A 12 1.275 -8.198 -8.000 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.134 -10.158 -8.942 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.703 -11.098 -8.572 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.259 -10.921 -11.916 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.169 -11.884 -10.498 1.00 1.00 H new ATOM 203 N MET A 13 -1.677 -9.581 -8.628 1.00 1.00 N ATOM 204 CA MET A 13 -3.042 -9.312 -9.046 1.00 1.00 C ATOM 205 C MET A 13 -3.801 -8.531 -7.971 1.00 1.00 C ATOM 206 O MET A 13 -3.195 -7.991 -7.047 1.00 1.00 O ATOM 207 CB MET A 13 -3.763 -10.634 -9.321 1.00 1.00 C ATOM 208 CG MET A 13 -2.945 -11.518 -10.264 1.00 1.00 C ATOM 209 SD MET A 13 -3.945 -12.876 -10.849 1.00 1.00 S ATOM 210 CE MET A 13 -2.664 -14.049 -11.262 1.00 1.00 C ATOM 0 H MET A 13 -1.448 -10.570 -8.531 1.00 1.00 H new ATOM 0 HA MET A 13 -3.011 -8.709 -9.954 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.936 -11.160 -8.382 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.741 -10.435 -9.760 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.587 -10.929 -11.108 1.00 1.00 H new ATOM 0 HG3 MET A 13 -2.065 -11.900 -9.746 1.00 1.00 H new ATOM 0 HE1 MET A 13 -3.117 -14.963 -11.646 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.010 -13.621 -12.022 1.00 1.00 H new ATOM 0 HE3 MET A 13 -2.081 -14.280 -10.370 1.00 1.00 H new ATOM 220 N TYR A 14 -5.116 -8.496 -8.128 1.00 1.00 N ATOM 221 CA TYR A 14 -5.964 -7.790 -7.183 1.00 1.00 C ATOM 222 C TYR A 14 -5.875 -8.418 -5.791 1.00 1.00 C ATOM 223 O TYR A 14 -6.767 -9.159 -5.382 1.00 1.00 O ATOM 224 CB TYR A 14 -7.394 -7.939 -7.706 1.00 1.00 C ATOM 225 CG TYR A 14 -8.436 -7.160 -6.900 1.00 1.00 C ATOM 226 CD1 TYR A 14 -8.065 -6.503 -5.745 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.747 -7.115 -7.329 1.00 1.00 C ATOM 228 CE1 TYR A 14 -9.045 -5.771 -4.986 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.728 -6.382 -6.570 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.328 -5.746 -5.436 1.00 1.00 C ATOM 231 OH TYR A 14 -11.254 -5.054 -4.720 1.00 1.00 O ATOM 0 H TYR A 14 -5.615 -8.945 -8.896 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.657 -6.748 -7.097 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.427 -7.605 -8.743 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.663 -8.995 -7.703 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -7.039 -6.538 -5.410 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -10.037 -7.629 -8.233 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.768 -5.253 -4.080 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.757 -6.338 -6.894 1.00 1.00 H new ATOM 0 HH TYR A 14 -12.127 -5.123 -5.161 1.00 1.00 H new ATOM 241 N ARG A 15 -4.790 -8.098 -5.101 1.00 1.00 N ATOM 242 CA ARG A 15 -4.572 -8.622 -3.763 1.00 1.00 C ATOM 243 C ARG A 15 -4.101 -7.507 -2.827 1.00 1.00 C ATOM 244 O ARG A 15 -3.977 -7.716 -1.621 1.00 1.00 O ATOM 245 CB ARG A 15 -3.531 -9.744 -3.774 1.00 1.00 C ATOM 246 CG ARG A 15 -4.188 -11.098 -4.046 1.00 1.00 C ATOM 247 CD ARG A 15 -4.669 -11.746 -2.745 1.00 1.00 C ATOM 248 NE ARG A 15 -5.443 -12.971 -3.046 1.00 1.00 N ATOM 249 CZ ARG A 15 -5.037 -14.211 -2.740 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.890 -14.394 -2.073 1.00 1.00 N ATOM 251 NH2 ARG A 15 -5.778 -15.267 -3.102 1.00 1.00 N ATOM 0 H ARG A 15 -4.052 -7.482 -5.443 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.520 -9.025 -3.406 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.780 -9.540 -4.537 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.012 -9.773 -2.816 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -5.031 -10.967 -4.725 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.477 -11.758 -4.544 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.815 -11.991 -2.114 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.287 -11.043 -2.186 1.00 1.00 H new ATOM 0 HE ARG A 15 -6.342 -12.865 -3.516 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -3.326 -13.590 -1.798 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -3.581 -15.338 -1.840 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -6.651 -15.127 -3.610 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -5.469 -16.211 -2.869 1.00 1.00 H new ATOM 265 N TYR A 16 -3.852 -6.348 -3.418 1.00 1.00 N ATOM 266 CA TYR A 16 -3.397 -5.200 -2.651 1.00 1.00 C ATOM 267 C TYR A 16 -3.208 -3.979 -3.553 1.00 1.00 C ATOM 268 O TYR A 16 -2.819 -4.113 -4.712 1.00 1.00 O ATOM 269 CB TYR A 16 -2.043 -5.597 -2.060 1.00 1.00 C ATOM 270 CG TYR A 16 -0.842 -5.119 -2.879 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.489 -5.781 -4.037 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.112 -4.025 -2.459 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.641 -5.330 -4.808 1.00 1.00 C ATOM 274 CE2 TYR A 16 1.018 -3.575 -3.230 1.00 1.00 C ATOM 275 CZ TYR A 16 1.339 -4.250 -4.366 1.00 1.00 C ATOM 276 OH TYR A 16 2.406 -3.825 -5.094 1.00 1.00 O ATOM 0 H TYR A 16 -3.956 -6.179 -4.418 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.126 -4.937 -1.885 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -1.966 -5.192 -1.051 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.001 -6.683 -1.972 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.060 -6.637 -4.365 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.388 -3.507 -1.553 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.927 -5.838 -5.717 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.598 -2.721 -2.913 1.00 1.00 H new ATOM 0 HH TYR A 16 2.808 -3.044 -4.660 1.00 1.00 H new ATOM 286 N PRO A 17 -3.501 -2.784 -2.972 1.00 1.00 N ATOM 287 CA PRO A 17 -3.367 -1.540 -3.710 1.00 1.00 C ATOM 288 C PRO A 17 -1.896 -1.146 -3.860 1.00 1.00 C ATOM 289 O PRO A 17 -1.300 -1.349 -4.916 1.00 1.00 O ATOM 290 CB PRO A 17 -4.176 -0.525 -2.920 1.00 1.00 C ATOM 291 CG PRO A 17 -4.347 -1.118 -1.531 1.00 1.00 C ATOM 292 CD PRO A 17 -3.964 -2.588 -1.601 1.00 1.00 C ATOM 0 HA PRO A 17 -3.737 -1.616 -4.732 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.661 0.435 -2.874 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.143 -0.346 -3.390 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.718 -0.593 -0.812 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.377 -1.008 -1.193 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.182 -2.829 -0.881 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.815 -3.230 -1.374 1.00 1.00 H new ATOM 300 N ASN A 18 -1.353 -0.590 -2.786 1.00 1.00 N ATOM 301 CA ASN A 18 0.036 -0.167 -2.785 1.00 1.00 C ATOM 302 C ASN A 18 0.418 0.311 -1.382 1.00 1.00 C ATOM 303 O ASN A 18 1.137 -0.379 -0.662 1.00 1.00 O ATOM 304 CB ASN A 18 0.259 0.994 -3.757 1.00 1.00 C ATOM 305 CG ASN A 18 -1.065 1.672 -4.114 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.807 2.132 -3.262 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.320 1.707 -5.419 1.00 1.00 N ATOM 0 H ASN A 18 -1.851 -0.423 -1.911 1.00 1.00 H new ATOM 0 HA ASN A 18 0.647 -1.016 -3.091 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.936 1.722 -3.310 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.740 0.627 -4.664 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.180 2.138 -5.759 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.656 1.303 -6.079 1.00 1.00 H new ATOM 314 N GLN A 19 -0.081 1.489 -1.037 1.00 1.00 N ATOM 315 CA GLN A 19 0.199 2.067 0.266 1.00 1.00 C ATOM 316 C GLN A 19 1.698 2.328 0.421 1.00 1.00 C ATOM 317 O GLN A 19 2.277 2.045 1.469 1.00 1.00 O ATOM 318 CB GLN A 19 -0.319 1.165 1.389 1.00 1.00 C ATOM 319 CG GLN A 19 -1.596 0.438 0.962 1.00 1.00 C ATOM 320 CD GLN A 19 -2.451 0.073 2.178 1.00 1.00 C ATOM 321 OE1 GLN A 19 -1.839 -0.723 3.050 1.00 1.00 O flip ATOM 322 NE2 GLN A 19 -3.591 0.486 2.314 1.00 1.00 N flip ATOM 0 H GLN A 19 -0.677 2.059 -1.637 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.325 3.020 0.338 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.446 0.437 1.658 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.517 1.763 2.279 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.170 1.071 0.286 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.337 -0.466 0.410 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -4.001 1.095 1.606 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -4.134 0.223 3.136 1.00 1.00 H new ATOM 331 N VAL A 20 2.285 2.864 -0.639 1.00 1.00 N ATOM 332 CA VAL A 20 3.706 3.167 -0.635 1.00 1.00 C ATOM 333 C VAL A 20 3.953 4.451 -1.429 1.00 1.00 C ATOM 334 O VAL A 20 4.281 4.400 -2.613 1.00 1.00 O ATOM 335 CB VAL A 20 4.497 1.971 -1.171 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.554 0.844 -0.138 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.911 1.475 -2.494 1.00 1.00 C ATOM 0 H VAL A 20 1.802 3.096 -1.507 1.00 1.00 H new ATOM 0 HA VAL A 20 4.056 3.343 0.382 1.00 1.00 H new ATOM 0 HB VAL A 20 5.518 2.302 -1.361 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.122 0.007 -0.544 1.00 1.00 H new ATOM 0 HG12 VAL A 20 5.039 1.206 0.769 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.542 0.516 0.098 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.491 0.625 -2.853 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.876 1.169 -2.342 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.948 2.277 -3.231 1.00 1.00 H new ATOM 347 N TYR A 21 3.786 5.573 -0.744 1.00 1.00 N ATOM 348 CA TYR A 21 3.986 6.869 -1.371 1.00 1.00 C ATOM 349 C TYR A 21 3.673 8.004 -0.394 1.00 1.00 C ATOM 350 O TYR A 21 3.272 7.758 0.742 1.00 1.00 O ATOM 351 CB TYR A 21 2.999 6.930 -2.538 1.00 1.00 C ATOM 352 CG TYR A 21 1.686 6.185 -2.283 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.091 6.244 -1.040 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.099 5.456 -3.296 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.144 5.543 -0.800 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.136 4.755 -3.056 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.697 4.834 -1.820 1.00 1.00 C ATOM 358 OH TYR A 21 -1.864 4.172 -1.593 1.00 1.00 O ATOM 0 H TYR A 21 3.515 5.612 0.238 1.00 1.00 H new ATOM 0 HA TYR A 21 5.021 6.984 -1.693 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.776 7.974 -2.757 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.475 6.513 -3.425 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.551 6.815 -0.247 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.565 5.411 -4.269 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.620 5.580 0.169 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.606 4.180 -3.840 1.00 1.00 H new ATOM 0 HH TYR A 21 -2.051 3.571 -2.344 1.00 1.00 H new ATOM 368 N TYR A 22 3.868 9.224 -0.873 1.00 1.00 N ATOM 369 CA TYR A 22 3.612 10.398 -0.056 1.00 1.00 C ATOM 370 C TYR A 22 2.204 10.943 -0.306 1.00 1.00 C ATOM 371 O TYR A 22 2.035 12.126 -0.598 1.00 1.00 O ATOM 372 CB TYR A 22 4.637 11.447 -0.493 1.00 1.00 C ATOM 373 CG TYR A 22 4.995 11.387 -1.979 1.00 1.00 C ATOM 374 CD1 TYR A 22 4.060 11.744 -2.929 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.253 10.974 -2.369 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.397 11.687 -4.328 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.590 10.918 -3.768 1.00 1.00 C ATOM 378 CZ TYR A 22 5.646 11.277 -4.679 1.00 1.00 C ATOM 379 OH TYR A 22 5.964 11.223 -6.000 1.00 1.00 O ATOM 0 H TYR A 22 4.200 9.425 -1.816 1.00 1.00 H new ATOM 0 HA TYR A 22 3.690 10.153 1.003 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.247 12.439 -0.264 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.546 11.318 0.095 1.00 1.00 H new ATOM 0 HD1 TYR A 22 3.076 12.066 -2.623 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.984 10.693 -1.625 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.675 11.963 -5.082 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.571 10.598 -4.087 1.00 1.00 H new ATOM 0 HH TYR A 22 6.889 10.914 -6.102 1.00 1.00 H new ATOM 389 N ARG A 23 1.230 10.054 -0.181 1.00 1.00 N ATOM 390 CA ARG A 23 -0.158 10.431 -0.390 1.00 1.00 C ATOM 391 C ARG A 23 -0.931 10.358 0.928 1.00 1.00 C ATOM 392 O ARG A 23 -1.785 11.201 1.199 1.00 1.00 O ATOM 393 CB ARG A 23 -0.828 9.518 -1.418 1.00 1.00 C ATOM 394 CG ARG A 23 -0.816 10.156 -2.808 1.00 1.00 C ATOM 395 CD ARG A 23 0.289 9.554 -3.678 1.00 1.00 C ATOM 396 NE ARG A 23 -0.140 8.240 -4.206 1.00 1.00 N ATOM 397 CZ ARG A 23 -0.841 8.078 -5.337 1.00 1.00 C ATOM 398 NH1 ARG A 23 -1.097 9.131 -6.124 1.00 1.00 N ATOM 399 NH2 ARG A 23 -1.287 6.861 -5.680 1.00 1.00 N ATOM 0 H ARG A 23 1.374 9.074 0.062 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.171 11.454 -0.767 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.311 8.559 -1.450 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.856 9.316 -1.115 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.783 10.008 -3.288 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.667 11.232 -2.717 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.521 10.228 -4.503 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.202 9.439 -3.093 1.00 1.00 H new ATOM 0 HE ARG A 23 0.113 7.406 -3.677 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -0.758 10.057 -5.863 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -1.630 9.007 -6.984 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -1.093 6.059 -5.080 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -1.820 6.737 -6.541 1.00 1.00 H new ATOM 413 N PRO A 24 -0.597 9.315 1.734 1.00 1.00 N ATOM 414 CA PRO A 24 -1.250 9.121 3.017 1.00 1.00 C ATOM 415 C PRO A 24 -0.740 10.127 4.050 1.00 1.00 C ATOM 416 O PRO A 24 -0.985 9.974 5.246 1.00 1.00 O ATOM 417 CB PRO A 24 -0.953 7.679 3.396 1.00 1.00 C ATOM 418 CG PRO A 24 0.236 7.261 2.545 1.00 1.00 C ATOM 419 CD PRO A 24 0.409 8.297 1.446 1.00 1.00 C ATOM 0 HA PRO A 24 -2.325 9.294 2.971 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.723 7.594 4.458 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.815 7.039 3.204 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.138 7.196 3.154 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.070 6.273 2.116 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.414 8.720 1.455 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.257 7.858 0.460 1.00 1.00 H new ATOM 427 N VAL A 25 -0.040 11.136 3.551 1.00 1.00 N ATOM 428 CA VAL A 25 0.506 12.168 4.416 1.00 1.00 C ATOM 429 C VAL A 25 -0.521 13.290 4.577 1.00 1.00 C ATOM 430 O VAL A 25 -0.403 14.120 5.476 1.00 1.00 O ATOM 431 CB VAL A 25 1.846 12.658 3.863 1.00 1.00 C ATOM 432 CG1 VAL A 25 2.905 11.557 3.934 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.691 13.179 2.433 1.00 1.00 C ATOM 0 H VAL A 25 0.161 11.260 2.559 1.00 1.00 H new ATOM 0 HA VAL A 25 0.706 11.767 5.410 1.00 1.00 H new ATOM 0 HB VAL A 25 2.183 13.486 4.487 1.00 1.00 H new ATOM 0 HG11 VAL A 25 3.847 11.932 3.535 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.046 11.254 4.971 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.578 10.699 3.346 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.658 13.521 2.064 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.320 12.379 1.792 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.984 14.009 2.423 1.00 1.00 H new ATOM 443 N CYS A 26 -1.506 13.278 3.691 1.00 1.00 N ATOM 444 CA CYS A 26 -2.554 14.284 3.723 1.00 1.00 C ATOM 445 C CYS A 26 -3.331 14.127 5.032 1.00 1.00 C ATOM 446 O CYS A 26 -4.159 13.192 5.091 1.00 1.00 O ATOM 447 CB CYS A 26 -3.469 14.187 2.501 1.00 1.00 C ATOM 448 SG CYS A 26 -2.470 14.203 0.968 1.00 1.00 S ATOM 449 OXT CYS A 26 -3.080 14.945 5.943 1.00 1.00 O ATOM 0 H CYS A 26 -1.600 12.587 2.946 1.00 1.00 H new ATOM 0 HA CYS A 26 -2.109 15.278 3.683 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -4.060 13.272 2.550 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -4.172 15.020 2.496 1.00 1.00 H new ATOM 0 HG CYS A 26 -2.027 13.005 0.726 1.00 1.00 H new TER 455 CYS A 26