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= -0.367! C(o=1!,f=-7!) USER MOD Set 1.2: A 21 TYR OH : rot -172:sc= 1.37 USER MOD Single : A 1 GLY N :NH3+ 141:sc= -1.9 (180deg=-4.42!) USER MOD Single : A 2 ASN : amide:sc= 0.217 K(o=0.22,f=-2.4!) 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= -1.5! C(o=-1.5!,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= -1.19 K(o=-1.2,f=-0.45) 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 6.416 10.624 2.360 1.00 1.00 N ATOM 2 CA GLY A 1 6.564 9.179 2.361 1.00 1.00 C ATOM 3 C GLY A 1 6.859 8.660 3.770 1.00 1.00 C ATOM 4 O GLY A 1 7.331 7.536 3.934 1.00 1.00 O ATOM 0 H1 GLY A 1 6.858 11.018 1.505 1.00 1.00 H new ATOM 0 H2 GLY A 1 5.405 10.869 2.372 1.00 1.00 H new ATOM 0 H3 GLY A 1 6.878 11.021 3.203 1.00 1.00 H new ATOM 0 HA2 GLY A 1 5.653 8.716 1.982 1.00 1.00 H new ATOM 0 HA3 GLY A 1 7.371 8.892 1.687 1.00 1.00 H new ATOM 10 N ASN A 2 6.570 9.503 4.750 1.00 1.00 N ATOM 11 CA ASN A 2 6.799 9.143 6.139 1.00 1.00 C ATOM 12 C ASN A 2 5.659 8.243 6.622 1.00 1.00 C ATOM 13 O ASN A 2 5.838 7.453 7.548 1.00 1.00 O ATOM 14 CB ASN A 2 6.831 10.385 7.032 1.00 1.00 C ATOM 15 CG ASN A 2 5.559 11.217 6.860 1.00 1.00 C ATOM 16 OD1 ASN A 2 5.353 11.885 5.860 1.00 1.00 O ATOM 17 ND2 ASN A 2 4.719 11.140 7.889 1.00 1.00 N ATOM 0 H ASN A 2 6.179 10.435 4.610 1.00 1.00 H new ATOM 0 HA ASN A 2 7.759 8.630 6.201 1.00 1.00 H new ATOM 0 HB2 ASN A 2 6.935 10.085 8.075 1.00 1.00 H new ATOM 0 HB3 ASN A 2 7.703 10.992 6.786 1.00 1.00 H new ATOM 0 HD21 ASN A 2 3.841 11.659 7.871 1.00 1.00 H new ATOM 0 HD22 ASN A 2 4.953 10.562 8.696 1.00 1.00 H new ATOM 24 N ASP A 3 4.514 8.392 5.974 1.00 1.00 N ATOM 25 CA ASP A 3 3.346 7.603 6.326 1.00 1.00 C ATOM 26 C ASP A 3 3.149 6.499 5.285 1.00 1.00 C ATOM 27 O ASP A 3 3.505 6.669 4.120 1.00 1.00 O ATOM 28 CB ASP A 3 2.083 8.466 6.345 1.00 1.00 C ATOM 29 CG ASP A 3 1.784 9.146 7.683 1.00 1.00 C ATOM 30 OD1 ASP A 3 1.666 8.404 8.682 1.00 1.00 O ATOM 31 OD2 ASP A 3 1.680 10.391 7.676 1.00 1.00 O ATOM 0 H ASP A 3 4.370 9.048 5.206 1.00 1.00 H new ATOM 0 HA ASP A 3 3.510 7.183 7.318 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.174 9.234 5.577 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.231 7.843 6.073 1.00 1.00 H new ATOM 36 N TYR A 4 2.582 5.393 5.742 1.00 1.00 N ATOM 37 CA TYR A 4 2.333 4.261 4.865 1.00 1.00 C ATOM 38 C TYR A 4 1.535 3.174 5.586 1.00 1.00 C ATOM 39 O TYR A 4 0.886 3.441 6.597 1.00 1.00 O ATOM 40 CB TYR A 4 3.709 3.706 4.493 1.00 1.00 C ATOM 41 CG TYR A 4 4.711 3.700 5.649 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.648 2.715 6.613 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.679 4.681 5.727 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.591 2.710 7.701 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.623 4.677 6.815 1.00 1.00 C ATOM 46 CZ TYR A 4 6.532 3.691 7.748 1.00 1.00 C ATOM 47 OH TYR A 4 7.423 3.687 8.776 1.00 1.00 O ATOM 0 H TYR A 4 2.287 5.256 6.709 1.00 1.00 H new ATOM 0 HA TYR A 4 1.757 4.570 3.993 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.591 2.688 4.123 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.118 4.297 3.674 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.891 1.947 6.551 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.729 5.452 4.972 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.552 1.945 8.462 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.385 5.439 6.888 1.00 1.00 H new ATOM 0 HH TYR A 4 8.037 4.445 8.680 1.00 1.00 H new ATOM 57 N GLU A 5 1.608 1.969 5.038 1.00 1.00 N ATOM 58 CA GLU A 5 0.900 0.840 5.617 1.00 1.00 C ATOM 59 C GLU A 5 1.351 -0.464 4.956 1.00 1.00 C ATOM 60 O GLU A 5 0.643 -1.016 4.115 1.00 1.00 O ATOM 61 CB GLU A 5 -0.614 1.021 5.494 1.00 1.00 C ATOM 62 CG GLU A 5 -1.228 1.430 6.835 1.00 1.00 C ATOM 63 CD GLU A 5 -1.100 0.303 7.863 1.00 1.00 C ATOM 64 OE1 GLU A 5 -1.850 -0.686 7.716 1.00 1.00 O ATOM 65 OE2 GLU A 5 -0.256 0.457 8.771 1.00 1.00 O ATOM 0 H GLU A 5 2.146 1.751 4.200 1.00 1.00 H new ATOM 0 HA GLU A 5 1.142 0.790 6.679 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.833 1.780 4.743 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -1.068 0.092 5.150 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.732 2.326 7.208 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -2.279 1.683 6.696 1.00 1.00 H new ATOM 72 N ASP A 6 2.528 -0.919 5.362 1.00 1.00 N ATOM 73 CA ASP A 6 3.082 -2.148 4.820 1.00 1.00 C ATOM 74 C ASP A 6 2.395 -3.346 5.479 1.00 1.00 C ATOM 75 O ASP A 6 2.750 -3.736 6.590 1.00 1.00 O ATOM 76 CB ASP A 6 4.582 -2.248 5.103 1.00 1.00 C ATOM 77 CG ASP A 6 5.404 -1.032 4.673 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.539 -0.843 3.445 1.00 1.00 O ATOM 79 OD2 ASP A 6 5.879 -0.317 5.582 1.00 1.00 O ATOM 0 H ASP A 6 3.113 -0.459 6.060 1.00 1.00 H new ATOM 0 HA ASP A 6 2.918 -2.145 3.742 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.725 -2.405 6.172 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.974 -3.130 4.597 1.00 1.00 H new ATOM 84 N ARG A 7 1.425 -3.898 4.765 1.00 1.00 N ATOM 85 CA ARG A 7 0.685 -5.044 5.266 1.00 1.00 C ATOM 86 C ARG A 7 0.049 -5.813 4.107 1.00 1.00 C ATOM 87 O ARG A 7 0.377 -6.975 3.874 1.00 1.00 O ATOM 88 CB ARG A 7 -0.409 -4.608 6.243 1.00 1.00 C ATOM 89 CG ARG A 7 -0.117 -5.116 7.656 1.00 1.00 C ATOM 90 CD ARG A 7 -0.902 -4.317 8.699 1.00 1.00 C ATOM 91 NE ARG A 7 -0.264 -2.999 8.911 1.00 1.00 N ATOM 92 CZ ARG A 7 0.874 -2.815 9.593 1.00 1.00 C ATOM 93 NH1 ARG A 7 1.526 -3.869 10.104 1.00 1.00 N ATOM 94 NH2 ARG A 7 1.360 -1.578 9.765 1.00 1.00 N ATOM 0 H ARG A 7 1.134 -3.573 3.843 1.00 1.00 H new ATOM 0 HA ARG A 7 1.389 -5.690 5.791 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.481 -3.520 6.252 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.374 -4.989 5.908 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.379 -6.172 7.728 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.951 -5.038 7.861 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.932 -4.183 8.367 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -0.939 -4.868 9.639 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.720 -2.178 8.512 1.00 1.00 H new ATOM 0 HH11 ARG A 7 1.155 -4.810 9.973 1.00 1.00 H new ATOM 0 HH12 ARG A 7 2.393 -3.730 10.623 1.00 1.00 H new ATOM 0 HH21 ARG A 7 0.863 -0.776 9.377 1.00 1.00 H new ATOM 0 HH22 ARG A 7 2.227 -1.438 10.284 1.00 1.00 H new ATOM 108 N TYR A 8 -0.851 -5.134 3.411 1.00 1.00 N ATOM 109 CA TYR A 8 -1.537 -5.739 2.282 1.00 1.00 C ATOM 110 C TYR A 8 -0.635 -6.751 1.572 1.00 1.00 C ATOM 111 O TYR A 8 0.373 -6.377 0.973 1.00 1.00 O ATOM 112 CB TYR A 8 -1.856 -4.594 1.319 1.00 1.00 C ATOM 113 CG TYR A 8 -3.330 -4.509 0.920 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.896 -5.506 0.152 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.095 -3.435 1.329 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.284 -5.426 -0.224 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.483 -3.355 0.953 1.00 1.00 C ATOM 118 CZ TYR A 8 -6.009 -4.355 0.195 1.00 1.00 C ATOM 119 OH TYR A 8 -7.319 -4.279 -0.160 1.00 1.00 O ATOM 0 H TYR A 8 -1.121 -4.170 3.607 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.431 -6.267 2.614 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.560 -3.652 1.780 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.253 -4.711 0.419 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.298 -6.347 -0.167 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.653 -2.655 1.931 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.739 -6.199 -0.825 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.093 -2.520 1.266 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.711 -3.461 0.211 1.00 1.00 H new ATOM 129 N TYR A 9 -1.030 -8.012 1.661 1.00 1.00 N ATOM 130 CA TYR A 9 -0.271 -9.080 1.034 1.00 1.00 C ATOM 131 C TYR A 9 0.075 -8.730 -0.415 1.00 1.00 C ATOM 132 O TYR A 9 -0.785 -8.787 -1.293 1.00 1.00 O ATOM 133 CB TYR A 9 -1.182 -10.309 1.045 1.00 1.00 C ATOM 134 CG TYR A 9 -2.666 -9.982 1.226 1.00 1.00 C ATOM 135 CD1 TYR A 9 -3.146 -9.621 2.469 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.523 -10.047 0.147 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.543 -9.313 2.639 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.920 -9.739 0.317 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.360 -9.387 1.555 1.00 1.00 C ATOM 140 OH TYR A 9 -6.679 -9.096 1.716 1.00 1.00 O ATOM 0 H TYR A 9 -1.866 -8.318 2.158 1.00 1.00 H new ATOM 0 HA TYR A 9 0.665 -9.249 1.567 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -1.052 -10.853 0.110 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.867 -10.975 1.848 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.475 -9.570 3.313 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -3.147 -10.329 -0.825 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -4.932 -9.030 3.606 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.602 -9.786 -0.519 1.00 1.00 H new ATOM 0 HH TYR A 9 -7.142 -9.189 0.857 1.00 1.00 H new ATOM 150 N ARG A 10 1.335 -8.376 -0.620 1.00 1.00 N ATOM 151 CA ARG A 10 1.805 -8.017 -1.948 1.00 1.00 C ATOM 152 C ARG A 10 2.123 -9.276 -2.757 1.00 1.00 C ATOM 153 O ARG A 10 3.213 -9.835 -2.639 1.00 1.00 O ATOM 154 CB ARG A 10 3.055 -7.139 -1.870 1.00 1.00 C ATOM 155 CG ARG A 10 2.725 -5.765 -1.283 1.00 1.00 C ATOM 156 CD ARG A 10 3.168 -5.672 0.179 1.00 1.00 C ATOM 157 NE ARG A 10 4.241 -4.663 0.319 1.00 1.00 N ATOM 158 CZ ARG A 10 4.095 -3.495 0.960 1.00 1.00 C ATOM 159 NH1 ARG A 10 2.870 -3.050 1.270 1.00 1.00 N ATOM 160 NH2 ARG A 10 5.174 -2.773 1.290 1.00 1.00 N ATOM 0 H ARG A 10 2.045 -8.330 0.111 1.00 1.00 H new ATOM 0 HA ARG A 10 1.011 -7.456 -2.441 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.810 -7.629 -1.255 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.483 -7.020 -2.866 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.219 -4.988 -1.866 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.653 -5.583 -1.354 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.320 -5.403 0.808 1.00 1.00 H new ATOM 0 HD3 ARG A 10 3.524 -6.643 0.522 1.00 1.00 H new ATOM 0 HE ARG A 10 5.149 -4.869 -0.098 1.00 1.00 H new ATOM 0 HH11 ARG A 10 2.049 -3.600 1.018 1.00 1.00 H new ATOM 0 HH12 ARG A 10 2.759 -2.161 1.758 1.00 1.00 H new ATOM 0 HH21 ARG A 10 6.106 -3.112 1.053 1.00 1.00 H new ATOM 0 HH22 ARG A 10 5.063 -1.884 1.778 1.00 1.00 H new ATOM 174 N GLU A 11 1.153 -9.685 -3.560 1.00 1.00 N ATOM 175 CA GLU A 11 1.316 -10.868 -4.389 1.00 1.00 C ATOM 176 C GLU A 11 1.560 -10.466 -5.845 1.00 1.00 C ATOM 177 O GLU A 11 2.589 -10.811 -6.424 1.00 1.00 O ATOM 178 CB GLU A 11 0.102 -11.792 -4.271 1.00 1.00 C ATOM 179 CG GLU A 11 -0.873 -11.282 -3.208 1.00 1.00 C ATOM 180 CD GLU A 11 -0.526 -11.848 -1.829 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.531 -11.441 -1.299 1.00 1.00 O ATOM 182 OE2 GLU A 11 -1.324 -12.673 -1.337 1.00 1.00 O ATOM 0 H GLU A 11 0.251 -9.219 -3.655 1.00 1.00 H new ATOM 0 HA GLU A 11 2.187 -11.420 -4.034 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.405 -11.857 -5.234 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.431 -12.799 -4.015 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.844 -10.193 -3.176 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.890 -11.566 -3.476 1.00 1.00 H new ATOM 189 N ASN A 12 0.596 -9.743 -6.395 1.00 1.00 N ATOM 190 CA ASN A 12 0.693 -9.291 -7.773 1.00 1.00 C ATOM 191 C ASN A 12 -0.682 -8.817 -8.248 1.00 1.00 C ATOM 192 O ASN A 12 -0.935 -7.616 -8.331 1.00 1.00 O ATOM 193 CB ASN A 12 1.147 -10.425 -8.694 1.00 1.00 C ATOM 194 CG ASN A 12 0.704 -10.170 -10.136 1.00 1.00 C ATOM 195 OD1 ASN A 12 0.783 -9.067 -10.652 1.00 1.00 O ATOM 196 ND2 ASN A 12 0.234 -11.249 -10.756 1.00 1.00 N ATOM 0 H ASN A 12 -0.256 -9.459 -5.912 1.00 1.00 H new ATOM 0 HA ASN A 12 1.422 -8.482 -7.812 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.232 -10.518 -8.654 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.733 -11.371 -8.344 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -0.088 -11.183 -11.722 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.195 -12.143 -10.266 1.00 1.00 H new ATOM 203 N MET A 13 -1.535 -9.786 -8.547 1.00 1.00 N ATOM 204 CA MET A 13 -2.878 -9.483 -9.012 1.00 1.00 C ATOM 205 C MET A 13 -3.653 -8.682 -7.964 1.00 1.00 C ATOM 206 O MET A 13 -3.080 -8.229 -6.975 1.00 1.00 O ATOM 207 CB MET A 13 -3.621 -10.787 -9.310 1.00 1.00 C ATOM 208 CG MET A 13 -2.795 -11.692 -10.225 1.00 1.00 C ATOM 209 SD MET A 13 -3.858 -12.878 -11.032 1.00 1.00 S ATOM 210 CE MET A 13 -2.749 -13.479 -12.295 1.00 1.00 C ATOM 0 H MET A 13 -1.322 -10.781 -8.476 1.00 1.00 H new ATOM 0 HA MET A 13 -2.802 -8.882 -9.918 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.838 -11.308 -8.377 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.579 -10.565 -9.781 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.274 -11.091 -10.971 1.00 1.00 H new ATOM 0 HG3 MET A 13 -2.032 -12.211 -9.645 1.00 1.00 H new ATOM 0 HE1 MET A 13 -3.257 -14.234 -12.896 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.443 -12.651 -12.935 1.00 1.00 H new ATOM 0 HE3 MET A 13 -1.869 -13.920 -11.827 1.00 1.00 H new ATOM 220 N TYR A 14 -4.945 -8.531 -8.217 1.00 1.00 N ATOM 221 CA TYR A 14 -5.804 -7.792 -7.308 1.00 1.00 C ATOM 222 C TYR A 14 -5.783 -8.410 -5.909 1.00 1.00 C ATOM 223 O TYR A 14 -6.676 -9.178 -5.553 1.00 1.00 O ATOM 224 CB TYR A 14 -7.219 -7.903 -7.881 1.00 1.00 C ATOM 225 CG TYR A 14 -8.256 -7.051 -7.146 1.00 1.00 C ATOM 226 CD1 TYR A 14 -7.906 -6.379 -5.993 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.542 -6.954 -7.637 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.882 -5.578 -5.302 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.519 -6.153 -6.946 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.140 -5.504 -5.812 1.00 1.00 C ATOM 231 OH TYR A 14 -11.063 -4.747 -5.159 1.00 1.00 O ATOM 0 H TYR A 14 -5.417 -8.908 -9.039 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.469 -6.759 -7.218 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.199 -7.608 -8.930 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.532 -8.947 -7.849 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -6.899 -6.454 -5.609 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.816 -7.479 -8.540 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.621 -5.047 -4.398 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.529 -6.069 -7.319 1.00 1.00 H new ATOM 0 HH TYR A 14 -11.917 -4.787 -5.638 1.00 1.00 H new ATOM 241 N ARG A 15 -4.755 -8.053 -5.154 1.00 1.00 N ATOM 242 CA ARG A 15 -4.606 -8.563 -3.801 1.00 1.00 C ATOM 243 C ARG A 15 -4.184 -7.439 -2.853 1.00 1.00 C ATOM 244 O ARG A 15 -4.103 -7.641 -1.643 1.00 1.00 O ATOM 245 CB ARG A 15 -3.567 -9.685 -3.747 1.00 1.00 C ATOM 246 CG ARG A 15 -4.209 -11.042 -4.043 1.00 1.00 C ATOM 247 CD ARG A 15 -4.506 -11.802 -2.749 1.00 1.00 C ATOM 248 NE ARG A 15 -5.206 -13.069 -3.055 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.815 -14.270 -2.609 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.917 -14.357 -1.618 1.00 1.00 N ATOM 251 NH2 ARG A 15 -5.322 -15.385 -3.153 1.00 1.00 N ATOM 0 H ARG A 15 -4.016 -7.416 -5.453 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.571 -8.962 -3.489 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.776 -9.488 -4.470 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -3.101 -9.706 -2.762 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -5.132 -10.897 -4.604 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.544 -11.634 -4.672 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.577 -12.009 -2.218 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.120 -11.188 -2.090 1.00 1.00 H new ATOM 0 HE ARG A 15 -6.039 -13.025 -3.643 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -3.531 -13.509 -1.203 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -3.619 -15.272 -1.278 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -6.006 -15.319 -3.907 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -5.024 -16.299 -2.813 1.00 1.00 H new ATOM 265 N TYR A 16 -3.925 -6.280 -3.440 1.00 1.00 N ATOM 266 CA TYR A 16 -3.513 -5.124 -2.662 1.00 1.00 C ATOM 267 C TYR A 16 -3.343 -3.894 -3.556 1.00 1.00 C ATOM 268 O TYR A 16 -2.997 -4.018 -4.730 1.00 1.00 O ATOM 269 CB TYR A 16 -2.157 -5.487 -2.052 1.00 1.00 C ATOM 270 CG TYR A 16 -0.957 -4.996 -2.864 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.614 -5.630 -4.041 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.218 -3.918 -2.420 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.515 -5.168 -4.805 1.00 1.00 C ATOM 274 CE2 TYR A 16 0.911 -3.455 -3.184 1.00 1.00 C ATOM 275 CZ TYR A 16 1.222 -4.103 -4.339 1.00 1.00 C ATOM 276 OH TYR A 16 2.289 -3.666 -5.061 1.00 1.00 O ATOM 0 H TYR A 16 -3.992 -6.117 -4.445 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.261 -4.884 -1.906 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -2.098 -5.068 -1.047 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -2.095 -6.570 -1.950 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.193 -6.473 -4.389 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.487 -3.422 -1.499 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.795 -5.656 -5.727 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.497 -2.613 -2.848 1.00 1.00 H new ATOM 0 HH TYR A 16 2.698 -2.899 -4.609 1.00 1.00 H new ATOM 286 N PRO A 17 -3.600 -2.703 -2.951 1.00 1.00 N ATOM 287 CA PRO A 17 -3.479 -1.452 -3.680 1.00 1.00 C ATOM 288 C PRO A 17 -2.010 -1.073 -3.879 1.00 1.00 C ATOM 289 O PRO A 17 -1.443 -1.307 -4.945 1.00 1.00 O ATOM 290 CB PRO A 17 -4.247 -0.437 -2.849 1.00 1.00 C ATOM 291 CG PRO A 17 -4.375 -1.045 -1.462 1.00 1.00 C ATOM 292 CD PRO A 17 -4.011 -2.517 -1.563 1.00 1.00 C ATOM 0 HA PRO A 17 -3.887 -1.512 -4.689 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.719 0.516 -2.811 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.228 -0.241 -3.281 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.715 -0.536 -0.760 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.391 -0.928 -1.086 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.206 -2.774 -0.874 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.860 -3.153 -1.313 1.00 1.00 H new ATOM 300 N ASN A 18 -1.435 -0.493 -2.835 1.00 1.00 N ATOM 301 CA ASN A 18 -0.043 -0.080 -2.881 1.00 1.00 C ATOM 302 C ASN A 18 0.387 0.404 -1.495 1.00 1.00 C ATOM 303 O ASN A 18 1.187 -0.250 -0.826 1.00 1.00 O ATOM 304 CB ASN A 18 0.156 1.074 -3.866 1.00 1.00 C ATOM 305 CG ASN A 18 -1.187 1.673 -4.288 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.998 2.079 -3.472 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.375 1.707 -5.604 1.00 1.00 N ATOM 0 H ASN A 18 -1.908 -0.300 -1.952 1.00 1.00 H new ATOM 0 HA ASN A 18 0.552 -0.935 -3.201 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.774 1.846 -3.407 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.692 0.717 -4.746 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.240 2.090 -5.986 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.654 1.350 -6.232 1.00 1.00 H new ATOM 314 N GLN A 19 -0.163 1.544 -1.104 1.00 1.00 N ATOM 315 CA GLN A 19 0.154 2.123 0.191 1.00 1.00 C ATOM 316 C GLN A 19 1.662 2.352 0.315 1.00 1.00 C ATOM 317 O GLN A 19 2.264 2.010 1.333 1.00 1.00 O ATOM 318 CB GLN A 19 -0.361 1.238 1.328 1.00 1.00 C ATOM 319 CG GLN A 19 -1.731 0.647 0.985 1.00 1.00 C ATOM 320 CD GLN A 19 -2.585 0.477 2.243 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.614 1.109 2.416 1.00 1.00 O ATOM 322 NE2 GLN A 19 -2.102 -0.410 3.109 1.00 1.00 N ATOM 0 H GLN A 19 -0.826 2.083 -1.661 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.348 3.087 0.269 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.349 0.433 1.518 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.432 1.823 2.245 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.245 1.298 0.277 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.602 -0.318 0.495 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -1.234 -0.905 2.902 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.599 -0.595 3.980 1.00 1.00 H new ATOM 331 N VAL A 20 2.229 2.928 -0.734 1.00 1.00 N ATOM 332 CA VAL A 20 3.655 3.207 -0.755 1.00 1.00 C ATOM 333 C VAL A 20 3.905 4.509 -1.519 1.00 1.00 C ATOM 334 O VAL A 20 4.264 4.484 -2.695 1.00 1.00 O ATOM 335 CB VAL A 20 4.413 2.015 -1.343 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.383 0.821 -0.386 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.854 1.632 -2.715 1.00 1.00 C ATOM 0 H VAL A 20 1.727 3.209 -1.576 1.00 1.00 H new ATOM 0 HA VAL A 20 4.031 3.347 0.258 1.00 1.00 H new ATOM 0 HB VAL A 20 5.453 2.312 -1.476 1.00 1.00 H new ATOM 0 HG11 VAL A 20 4.929 -0.013 -0.827 1.00 1.00 H new ATOM 0 HG12 VAL A 20 4.849 1.100 0.559 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.350 0.524 -0.207 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.411 0.782 -3.110 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.802 1.363 -2.617 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.950 2.477 -3.396 1.00 1.00 H new ATOM 347 N TYR A 21 3.704 5.616 -0.819 1.00 1.00 N ATOM 348 CA TYR A 21 3.903 6.925 -1.416 1.00 1.00 C ATOM 349 C TYR A 21 3.637 8.038 -0.400 1.00 1.00 C ATOM 350 O TYR A 21 3.341 7.764 0.762 1.00 1.00 O ATOM 351 CB TYR A 21 2.881 7.032 -2.550 1.00 1.00 C ATOM 352 CG TYR A 21 1.602 6.225 -2.312 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.028 6.197 -1.057 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.023 5.527 -3.352 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.176 5.438 -0.833 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.180 4.768 -3.128 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.720 4.761 -1.880 1.00 1.00 C ATOM 358 OH TYR A 21 -1.857 4.045 -1.669 1.00 1.00 O ATOM 0 H TYR A 21 3.405 5.633 0.156 1.00 1.00 H new ATOM 0 HA TYR A 21 4.929 7.034 -1.766 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.617 8.080 -2.690 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.345 6.694 -3.477 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.481 6.744 -0.243 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.472 5.550 -4.334 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.636 5.407 0.144 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.643 4.217 -3.933 1.00 1.00 H new ATOM 0 HH TYR A 21 -2.062 3.514 -2.467 1.00 1.00 H new ATOM 368 N TYR A 22 3.753 9.269 -0.875 1.00 1.00 N ATOM 369 CA TYR A 22 3.529 10.424 -0.022 1.00 1.00 C ATOM 370 C TYR A 22 2.132 11.006 -0.243 1.00 1.00 C ATOM 371 O TYR A 22 1.972 12.221 -0.351 1.00 1.00 O ATOM 372 CB TYR A 22 4.573 11.463 -0.436 1.00 1.00 C ATOM 373 CG TYR A 22 4.895 11.460 -1.932 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.928 11.824 -2.847 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.152 11.091 -2.366 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.232 11.820 -4.255 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.456 11.088 -3.774 1.00 1.00 C ATOM 378 CZ TYR A 22 5.480 11.453 -4.649 1.00 1.00 C ATOM 379 OH TYR A 22 5.767 11.449 -5.978 1.00 1.00 O ATOM 0 H TYR A 22 3.999 9.492 -1.839 1.00 1.00 H new ATOM 0 HA TYR A 22 3.610 10.146 1.029 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.217 12.454 -0.154 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.491 11.283 0.123 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.944 12.112 -2.508 1.00 1.00 H new ATOM 0 HD2 TYR A 22 6.908 10.804 -1.650 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.485 12.102 -4.982 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.436 10.803 -4.127 1.00 1.00 H new ATOM 0 HH TYR A 22 6.696 11.167 -6.111 1.00 1.00 H new ATOM 389 N ARG A 23 1.156 10.112 -0.304 1.00 1.00 N ATOM 390 CA ARG A 23 -0.223 10.522 -0.510 1.00 1.00 C ATOM 391 C ARG A 23 -1.000 10.452 0.806 1.00 1.00 C ATOM 392 O ARG A 23 -1.837 11.309 1.083 1.00 1.00 O ATOM 393 CB ARG A 23 -0.911 9.635 -1.549 1.00 1.00 C ATOM 394 CG ARG A 23 -0.931 10.312 -2.921 1.00 1.00 C ATOM 395 CD ARG A 23 -0.017 9.581 -3.906 1.00 1.00 C ATOM 396 NE ARG A 23 -0.502 8.199 -4.118 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.503 7.873 -4.947 1.00 1.00 C ATOM 398 NH1 ARG A 23 -2.085 8.817 -5.699 1.00 1.00 N ATOM 399 NH2 ARG A 23 -1.923 6.603 -5.023 1.00 1.00 N ATOM 0 H ARG A 23 1.293 9.105 -0.214 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.213 11.549 -0.875 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.391 8.680 -1.618 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.931 9.420 -1.231 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.950 10.328 -3.308 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.611 11.349 -2.823 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.009 10.115 -4.856 1.00 1.00 H new ATOM 0 HD3 ARG A 23 1.003 9.562 -3.523 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.046 7.448 -3.601 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -1.766 9.784 -5.641 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -2.847 8.569 -6.330 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -1.481 5.884 -4.450 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -2.685 6.355 -5.654 1.00 1.00 H new ATOM 413 N PRO A 24 -0.688 9.394 1.602 1.00 1.00 N ATOM 414 CA PRO A 24 -1.347 9.201 2.882 1.00 1.00 C ATOM 415 C PRO A 24 -0.819 10.187 3.926 1.00 1.00 C ATOM 416 O PRO A 24 -1.268 10.184 5.071 1.00 1.00 O ATOM 417 CB PRO A 24 -1.080 7.750 3.247 1.00 1.00 C ATOM 418 CG PRO A 24 0.102 7.316 2.395 1.00 1.00 C ATOM 419 CD PRO A 24 0.298 8.359 1.306 1.00 1.00 C ATOM 0 HA PRO A 24 -2.418 9.396 2.837 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.854 7.650 4.309 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.954 7.130 3.047 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.001 7.228 3.005 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -0.083 6.336 1.956 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.311 8.761 1.321 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.139 7.932 0.316 1.00 1.00 H new ATOM 427 N VAL A 25 0.127 11.007 3.493 1.00 1.00 N ATOM 428 CA VAL A 25 0.721 11.997 4.376 1.00 1.00 C ATOM 429 C VAL A 25 -0.256 13.159 4.562 1.00 1.00 C ATOM 430 O VAL A 25 -0.147 13.918 5.524 1.00 1.00 O ATOM 431 CB VAL A 25 2.079 12.439 3.827 1.00 1.00 C ATOM 432 CG1 VAL A 25 3.073 11.276 3.821 1.00 1.00 C ATOM 433 CG2 VAL A 25 1.935 13.044 2.429 1.00 1.00 C ATOM 0 H VAL A 25 0.497 11.006 2.542 1.00 1.00 H new ATOM 0 HA VAL A 25 0.907 11.569 5.361 1.00 1.00 H new ATOM 0 HB VAL A 25 2.472 13.212 4.488 1.00 1.00 H new ATOM 0 HG11 VAL A 25 4.030 11.617 3.426 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.210 10.909 4.838 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.688 10.472 3.194 1.00 1.00 H new ATOM 0 HG21 VAL A 25 2.915 13.350 2.062 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.510 12.302 1.753 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.277 13.912 2.474 1.00 1.00 H new ATOM 443 N CYS A 26 -1.189 13.262 3.627 1.00 1.00 N ATOM 444 CA CYS A 26 -2.185 14.319 3.677 1.00 1.00 C ATOM 445 C CYS A 26 -3.275 13.907 4.668 1.00 1.00 C ATOM 446 O CYS A 26 -4.145 14.761 4.942 1.00 1.00 O ATOM 447 CB CYS A 26 -2.759 14.621 2.291 1.00 1.00 C ATOM 448 SG CYS A 26 -1.458 15.329 1.215 1.00 1.00 S ATOM 449 OXT CYS A 26 -3.212 12.747 5.130 1.00 1.00 O ATOM 0 H CYS A 26 -1.276 12.631 2.830 1.00 1.00 H new ATOM 0 HA CYS A 26 -1.719 15.245 4.015 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -3.154 13.708 1.845 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -3.591 15.320 2.377 1.00 1.00 H new ATOM 0 HG CYS A 26 -1.955 15.580 0.040 1.00 1.00 H new TER 455 CYS A 26