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= 0.651 K(o=1.8,f=-5.3!) USER MOD Set 1.2: A 21 TYR OH : rot -164:sc= 1.17 USER MOD Single : A 1 GLY N :NH3+ 159:sc= -0.088 (180deg=-0.795) USER MOD Single : A 2 ASN : amide:sc= -0.211 K(o=-0.21,f=-1) 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 :FLIP amide:sc= -0.886 F(o=-2,f=-0.89) 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= -0.115 X(o=-0.12,f=0) 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 6.729 10.537 2.438 1.00 1.00 N ATOM 2 CA GLY A 1 6.380 9.128 2.516 1.00 1.00 C ATOM 3 C GLY A 1 6.671 8.568 3.910 1.00 1.00 C ATOM 4 O GLY A 1 6.917 7.372 4.063 1.00 1.00 O ATOM 0 H1 GLY A 1 6.867 10.806 1.443 1.00 1.00 H new ATOM 0 H2 GLY A 1 5.962 11.108 2.848 1.00 1.00 H new ATOM 0 H3 GLY A 1 7.608 10.707 2.967 1.00 1.00 H new ATOM 0 HA2 GLY A 1 5.324 8.998 2.281 1.00 1.00 H new ATOM 0 HA3 GLY A 1 6.944 8.568 1.770 1.00 1.00 H new ATOM 10 N ASN A 2 6.634 9.458 4.890 1.00 1.00 N ATOM 11 CA ASN A 2 6.891 9.067 6.266 1.00 1.00 C ATOM 12 C ASN A 2 5.729 8.210 6.773 1.00 1.00 C ATOM 13 O ASN A 2 5.882 7.458 7.734 1.00 1.00 O ATOM 14 CB ASN A 2 7.007 10.292 7.174 1.00 1.00 C ATOM 15 CG ASN A 2 5.719 11.117 7.149 1.00 1.00 C ATOM 16 OD1 ASN A 2 5.446 11.861 6.221 1.00 1.00 O ATOM 17 ND2 ASN A 2 4.945 10.945 8.217 1.00 1.00 N ATOM 0 H ASN A 2 6.430 10.449 4.759 1.00 1.00 H new ATOM 0 HA ASN A 2 7.828 8.511 6.290 1.00 1.00 H new ATOM 0 HB2 ASN A 2 7.219 9.974 8.195 1.00 1.00 H new ATOM 0 HB3 ASN A 2 7.845 10.910 6.852 1.00 1.00 H new ATOM 0 HD21 ASN A 2 4.063 11.452 8.295 1.00 1.00 H new ATOM 0 HD22 ASN A 2 5.233 10.306 8.958 1.00 1.00 H new ATOM 24 N ASP A 3 4.594 8.353 6.105 1.00 1.00 N ATOM 25 CA ASP A 3 3.407 7.602 6.476 1.00 1.00 C ATOM 26 C ASP A 3 3.134 6.532 5.417 1.00 1.00 C ATOM 27 O ASP A 3 3.322 6.771 4.225 1.00 1.00 O ATOM 28 CB ASP A 3 2.181 8.513 6.555 1.00 1.00 C ATOM 29 CG ASP A 3 2.217 9.550 7.679 1.00 1.00 C ATOM 30 OD1 ASP A 3 2.437 9.128 8.835 1.00 1.00 O ATOM 31 OD2 ASP A 3 2.025 10.743 7.357 1.00 1.00 O ATOM 0 H ASP A 3 4.471 8.978 5.309 1.00 1.00 H new ATOM 0 HA ASP A 3 3.585 7.152 7.453 1.00 1.00 H new ATOM 0 HB2 ASP A 3 2.072 9.034 5.604 1.00 1.00 H new ATOM 0 HB3 ASP A 3 1.294 7.893 6.682 1.00 1.00 H new ATOM 36 N TYR A 4 2.694 5.375 5.890 1.00 1.00 N ATOM 37 CA TYR A 4 2.393 4.268 4.998 1.00 1.00 C ATOM 38 C TYR A 4 1.568 3.196 5.714 1.00 1.00 C ATOM 39 O TYR A 4 0.851 3.494 6.668 1.00 1.00 O ATOM 40 CB TYR A 4 3.743 3.672 4.596 1.00 1.00 C ATOM 41 CG TYR A 4 4.736 3.544 5.752 1.00 1.00 C ATOM 42 CD1 TYR A 4 4.644 2.481 6.627 1.00 1.00 C ATOM 43 CD2 TYR A 4 5.726 4.491 5.920 1.00 1.00 C ATOM 44 CE1 TYR A 4 5.579 2.360 7.716 1.00 1.00 C ATOM 45 CE2 TYR A 4 6.661 4.371 7.008 1.00 1.00 C ATOM 46 CZ TYR A 4 6.541 3.311 7.852 1.00 1.00 C ATOM 47 OH TYR A 4 7.424 3.198 8.881 1.00 1.00 O ATOM 0 H TYR A 4 2.539 5.180 6.879 1.00 1.00 H new ATOM 0 HA TYR A 4 1.816 4.612 4.140 1.00 1.00 H new ATOM 0 HB2 TYR A 4 3.578 2.686 4.161 1.00 1.00 H new ATOM 0 HB3 TYR A 4 4.186 4.294 3.818 1.00 1.00 H new ATOM 0 HD1 TYR A 4 3.870 1.739 6.495 1.00 1.00 H new ATOM 0 HD2 TYR A 4 5.799 5.323 5.235 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.517 1.533 8.408 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.440 5.106 7.151 1.00 1.00 H new ATOM 0 HH TYR A 4 8.055 3.947 8.854 1.00 1.00 H new ATOM 57 N GLU A 5 1.698 1.971 5.226 1.00 1.00 N ATOM 58 CA GLU A 5 0.973 0.854 5.807 1.00 1.00 C ATOM 59 C GLU A 5 1.410 -0.459 5.154 1.00 1.00 C ATOM 60 O GLU A 5 0.712 -0.990 4.292 1.00 1.00 O ATOM 61 CB GLU A 5 -0.538 1.054 5.678 1.00 1.00 C ATOM 62 CG GLU A 5 -1.165 1.380 7.035 1.00 1.00 C ATOM 63 CD GLU A 5 -1.554 0.102 7.781 1.00 1.00 C ATOM 64 OE1 GLU A 5 -0.624 -0.659 8.126 1.00 1.00 O ATOM 65 OE2 GLU A 5 -2.772 -0.085 7.991 1.00 1.00 O ATOM 0 H GLU A 5 2.294 1.728 4.435 1.00 1.00 H new ATOM 0 HA GLU A 5 1.210 0.806 6.870 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -0.743 1.861 4.975 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -0.994 0.152 5.270 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -0.461 1.956 7.636 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -2.047 2.004 6.891 1.00 1.00 H new ATOM 72 N ASP A 6 2.564 -0.944 5.590 1.00 1.00 N ATOM 73 CA ASP A 6 3.102 -2.185 5.059 1.00 1.00 C ATOM 74 C ASP A 6 2.331 -3.366 5.651 1.00 1.00 C ATOM 75 O ASP A 6 2.522 -3.715 6.815 1.00 1.00 O ATOM 76 CB ASP A 6 4.577 -2.349 5.430 1.00 1.00 C ATOM 77 CG ASP A 6 5.568 -1.795 4.405 1.00 1.00 C ATOM 78 OD1 ASP A 6 5.729 -2.456 3.356 1.00 1.00 O ATOM 79 OD2 ASP A 6 6.143 -0.723 4.693 1.00 1.00 O ATOM 0 H ASP A 6 3.141 -0.500 6.305 1.00 1.00 H new ATOM 0 HA ASP A 6 3.004 -2.157 3.974 1.00 1.00 H new ATOM 0 HB2 ASP A 6 4.752 -1.855 6.386 1.00 1.00 H new ATOM 0 HB3 ASP A 6 4.783 -3.409 5.576 1.00 1.00 H new ATOM 84 N ARG A 7 1.476 -3.948 4.824 1.00 1.00 N ATOM 85 CA ARG A 7 0.675 -5.082 5.251 1.00 1.00 C ATOM 86 C ARG A 7 0.084 -5.803 4.038 1.00 1.00 C ATOM 87 O ARG A 7 0.494 -6.916 3.712 1.00 1.00 O ATOM 88 CB ARG A 7 -0.461 -4.638 6.175 1.00 1.00 C ATOM 89 CG ARG A 7 -0.280 -5.210 7.582 1.00 1.00 C ATOM 90 CD ARG A 7 -1.272 -4.580 8.562 1.00 1.00 C ATOM 91 NE ARG A 7 -0.841 -4.838 9.954 1.00 1.00 N ATOM 92 CZ ARG A 7 -0.397 -3.891 10.791 1.00 1.00 C ATOM 93 NH1 ARG A 7 -0.106 -2.668 10.326 1.00 1.00 N ATOM 94 NH2 ARG A 7 -0.243 -4.166 12.094 1.00 1.00 N ATOM 0 H ARG A 7 1.320 -3.655 3.859 1.00 1.00 H new ATOM 0 HA ARG A 7 1.329 -5.761 5.798 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -0.491 -3.549 6.222 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -1.417 -4.966 5.766 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -0.422 -6.291 7.560 1.00 1.00 H new ATOM 0 HG3 ARG A 7 0.739 -5.029 7.924 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -1.338 -3.506 8.386 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -2.268 -4.991 8.399 1.00 1.00 H new ATOM 0 HE ARG A 7 -0.885 -5.797 10.298 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -0.223 -2.458 9.335 1.00 1.00 H new ATOM 0 HH12 ARG A 7 0.232 -1.947 10.964 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -0.464 -5.097 12.448 1.00 1.00 H new ATOM 0 HH22 ARG A 7 0.095 -3.445 12.731 1.00 1.00 H new ATOM 108 N TYR A 8 -0.869 -5.138 3.401 1.00 1.00 N ATOM 109 CA TYR A 8 -1.520 -5.701 2.231 1.00 1.00 C ATOM 110 C TYR A 8 -0.593 -6.678 1.504 1.00 1.00 C ATOM 111 O TYR A 8 0.347 -6.261 0.829 1.00 1.00 O ATOM 112 CB TYR A 8 -1.822 -4.520 1.307 1.00 1.00 C ATOM 113 CG TYR A 8 -3.290 -4.418 0.886 1.00 1.00 C ATOM 114 CD1 TYR A 8 -3.860 -5.417 0.124 1.00 1.00 C ATOM 115 CD2 TYR A 8 -4.044 -3.327 1.269 1.00 1.00 C ATOM 116 CE1 TYR A 8 -5.241 -5.321 -0.273 1.00 1.00 C ATOM 117 CE2 TYR A 8 -5.425 -3.231 0.873 1.00 1.00 C ATOM 118 CZ TYR A 8 -5.955 -4.233 0.121 1.00 1.00 C ATOM 119 OH TYR A 8 -7.260 -4.142 -0.253 1.00 1.00 O ATOM 0 H TYR A 8 -1.206 -4.214 3.673 1.00 1.00 H new ATOM 0 HA TYR A 8 -2.418 -6.248 2.518 1.00 1.00 H new ATOM 0 HB2 TYR A 8 -1.534 -3.596 1.809 1.00 1.00 H new ATOM 0 HB3 TYR A 8 -1.203 -4.604 0.413 1.00 1.00 H new ATOM 0 HD1 TYR A 8 -3.270 -6.271 -0.175 1.00 1.00 H new ATOM 0 HD2 TYR A 8 -3.598 -2.545 1.866 1.00 1.00 H new ATOM 0 HE1 TYR A 8 -5.699 -6.096 -0.870 1.00 1.00 H new ATOM 0 HE2 TYR A 8 -6.026 -2.383 1.166 1.00 1.00 H new ATOM 0 HH TYR A 8 -7.645 -3.313 0.101 1.00 1.00 H new ATOM 129 N TYR A 9 -0.891 -7.959 1.667 1.00 1.00 N ATOM 130 CA TYR A 9 -0.096 -8.998 1.035 1.00 1.00 C ATOM 131 C TYR A 9 0.185 -8.658 -0.431 1.00 1.00 C ATOM 132 O TYR A 9 -0.698 -8.776 -1.279 1.00 1.00 O ATOM 133 CB TYR A 9 -0.940 -10.272 1.098 1.00 1.00 C ATOM 134 CG TYR A 9 -2.436 -10.018 1.295 1.00 1.00 C ATOM 135 CD1 TYR A 9 -2.936 -9.787 2.560 1.00 1.00 C ATOM 136 CD2 TYR A 9 -3.285 -10.020 0.207 1.00 1.00 C ATOM 137 CE1 TYR A 9 -4.344 -9.549 2.745 1.00 1.00 C ATOM 138 CE2 TYR A 9 -4.693 -9.781 0.392 1.00 1.00 C ATOM 139 CZ TYR A 9 -5.153 -9.558 1.652 1.00 1.00 C ATOM 140 OH TYR A 9 -6.483 -9.332 1.827 1.00 1.00 O ATOM 0 H TYR A 9 -1.672 -8.301 2.227 1.00 1.00 H new ATOM 0 HA TYR A 9 0.864 -9.107 1.540 1.00 1.00 H new ATOM 0 HB2 TYR A 9 -0.796 -10.837 0.177 1.00 1.00 H new ATOM 0 HB3 TYR A 9 -0.577 -10.896 1.915 1.00 1.00 H new ATOM 0 HD1 TYR A 9 -2.271 -9.785 3.411 1.00 1.00 H new ATOM 0 HD2 TYR A 9 -2.893 -10.201 -0.783 1.00 1.00 H new ATOM 0 HE1 TYR A 9 -4.749 -9.367 3.730 1.00 1.00 H new ATOM 0 HE2 TYR A 9 -5.368 -9.779 -0.451 1.00 1.00 H new ATOM 0 HH TYR A 9 -6.938 -9.367 0.960 1.00 1.00 H new ATOM 150 N ARG A 10 1.417 -8.243 -0.683 1.00 1.00 N ATOM 151 CA ARG A 10 1.825 -7.886 -2.031 1.00 1.00 C ATOM 152 C ARG A 10 2.159 -9.144 -2.836 1.00 1.00 C ATOM 153 O ARG A 10 3.238 -9.714 -2.685 1.00 1.00 O ATOM 154 CB ARG A 10 3.045 -6.963 -2.011 1.00 1.00 C ATOM 155 CG ARG A 10 2.733 -5.656 -1.279 1.00 1.00 C ATOM 156 CD ARG A 10 3.211 -5.714 0.173 1.00 1.00 C ATOM 157 NE ARG A 10 3.874 -4.442 0.538 1.00 1.00 N ATOM 158 CZ ARG A 10 3.271 -3.246 0.512 1.00 1.00 C ATOM 159 NH1 ARG A 10 1.988 -3.150 0.138 1.00 1.00 N ATOM 160 NH2 ARG A 10 3.951 -2.145 0.861 1.00 1.00 N ATOM 0 H ARG A 10 2.146 -8.146 0.023 1.00 1.00 H new ATOM 0 HA ARG A 10 0.993 -7.360 -2.500 1.00 1.00 H new ATOM 0 HB2 ARG A 10 3.879 -7.467 -1.522 1.00 1.00 H new ATOM 0 HB3 ARG A 10 3.358 -6.746 -3.032 1.00 1.00 H new ATOM 0 HG2 ARG A 10 3.215 -4.824 -1.792 1.00 1.00 H new ATOM 0 HG3 ARG A 10 1.660 -5.467 -1.305 1.00 1.00 H new ATOM 0 HD2 ARG A 10 2.365 -5.896 0.836 1.00 1.00 H new ATOM 0 HD3 ARG A 10 3.904 -6.545 0.304 1.00 1.00 H new ATOM 0 HE ARG A 10 4.851 -4.478 0.828 1.00 1.00 H new ATOM 0 HH11 ARG A 10 1.470 -3.988 -0.127 1.00 1.00 H new ATOM 0 HH12 ARG A 10 1.529 -2.239 0.118 1.00 1.00 H new ATOM 0 HH21 ARG A 10 4.928 -2.218 1.146 1.00 1.00 H new ATOM 0 HH22 ARG A 10 3.492 -1.234 0.841 1.00 1.00 H new ATOM 174 N GLU A 11 1.212 -9.540 -3.674 1.00 1.00 N ATOM 175 CA GLU A 11 1.392 -10.719 -4.503 1.00 1.00 C ATOM 176 C GLU A 11 1.587 -10.316 -5.966 1.00 1.00 C ATOM 177 O GLU A 11 2.609 -10.635 -6.570 1.00 1.00 O ATOM 178 CB GLU A 11 0.211 -11.681 -4.352 1.00 1.00 C ATOM 179 CG GLU A 11 -0.719 -11.234 -3.222 1.00 1.00 C ATOM 180 CD GLU A 11 -0.237 -11.769 -1.872 1.00 1.00 C ATOM 181 OE1 GLU A 11 0.818 -11.281 -1.412 1.00 1.00 O ATOM 182 OE2 GLU A 11 -0.936 -12.653 -1.330 1.00 1.00 O ATOM 0 H GLU A 11 0.318 -9.065 -3.796 1.00 1.00 H new ATOM 0 HA GLU A 11 2.289 -11.240 -4.168 1.00 1.00 H new ATOM 0 HB2 GLU A 11 -0.345 -11.729 -5.288 1.00 1.00 H new ATOM 0 HB3 GLU A 11 0.580 -12.686 -4.148 1.00 1.00 H new ATOM 0 HG2 GLU A 11 -0.763 -10.145 -3.191 1.00 1.00 H new ATOM 0 HG3 GLU A 11 -1.731 -11.588 -3.417 1.00 1.00 H new ATOM 189 N ASN A 12 0.590 -9.620 -6.492 1.00 1.00 N ATOM 190 CA ASN A 12 0.639 -9.169 -7.873 1.00 1.00 C ATOM 191 C ASN A 12 -0.762 -8.744 -8.316 1.00 1.00 C ATOM 192 O ASN A 12 -1.049 -7.553 -8.422 1.00 1.00 O ATOM 193 CB ASN A 12 1.109 -10.291 -8.802 1.00 1.00 C ATOM 194 CG ASN A 12 0.672 -10.027 -10.244 1.00 1.00 C ATOM 195 OD1 ASN A 12 -0.001 -11.032 -10.798 1.00 1.00 O flip ATOM 196 ND2 ASN A 12 0.929 -8.980 -10.816 1.00 1.00 N flip ATOM 0 H ASN A 12 -0.256 -9.357 -5.987 1.00 1.00 H new ATOM 0 HA ASN A 12 1.339 -8.335 -7.931 1.00 1.00 H new ATOM 0 HB2 ASN A 12 2.195 -10.375 -8.757 1.00 1.00 H new ATOM 0 HB3 ASN A 12 0.701 -11.243 -8.463 1.00 1.00 H new ATOM 0 HD21 ASN A 12 1.450 -8.249 -10.332 1.00 1.00 H new ATOM 0 HD22 ASN A 12 0.623 -8.836 -11.778 1.00 1.00 H new ATOM 203 N MET A 13 -1.598 -9.742 -8.563 1.00 1.00 N ATOM 204 CA MET A 13 -2.962 -9.486 -8.993 1.00 1.00 C ATOM 205 C MET A 13 -3.724 -8.672 -7.945 1.00 1.00 C ATOM 206 O MET A 13 -3.119 -8.094 -7.043 1.00 1.00 O ATOM 207 CB MET A 13 -3.682 -10.816 -9.228 1.00 1.00 C ATOM 208 CG MET A 13 -2.964 -11.647 -10.293 1.00 1.00 C ATOM 209 SD MET A 13 -3.977 -13.038 -10.768 1.00 1.00 S ATOM 210 CE MET A 13 -3.006 -13.682 -12.120 1.00 1.00 C ATOM 0 H MET A 13 -1.357 -10.729 -8.474 1.00 1.00 H new ATOM 0 HA MET A 13 -2.929 -8.912 -9.919 1.00 1.00 H new ATOM 0 HB2 MET A 13 -3.730 -11.377 -8.295 1.00 1.00 H new ATOM 0 HB3 MET A 13 -4.709 -10.627 -9.540 1.00 1.00 H new ATOM 0 HG2 MET A 13 -2.749 -11.029 -11.165 1.00 1.00 H new ATOM 0 HG3 MET A 13 -2.007 -11.998 -9.908 1.00 1.00 H new ATOM 0 HE1 MET A 13 -3.499 -14.561 -12.536 1.00 1.00 H new ATOM 0 HE2 MET A 13 -2.909 -12.920 -12.894 1.00 1.00 H new ATOM 0 HE3 MET A 13 -2.016 -13.959 -11.757 1.00 1.00 H new ATOM 220 N TYR A 14 -5.040 -8.653 -8.098 1.00 1.00 N ATOM 221 CA TYR A 14 -5.890 -7.919 -7.176 1.00 1.00 C ATOM 222 C TYR A 14 -5.811 -8.512 -5.768 1.00 1.00 C ATOM 223 O TYR A 14 -6.706 -9.243 -5.347 1.00 1.00 O ATOM 224 CB TYR A 14 -7.317 -8.075 -7.703 1.00 1.00 C ATOM 225 CG TYR A 14 -8.358 -7.259 -6.934 1.00 1.00 C ATOM 226 CD1 TYR A 14 -7.990 -6.567 -5.798 1.00 1.00 C ATOM 227 CD2 TYR A 14 -9.665 -7.214 -7.376 1.00 1.00 C ATOM 228 CE1 TYR A 14 -8.969 -5.799 -5.073 1.00 1.00 C ATOM 229 CE2 TYR A 14 -10.644 -6.446 -6.652 1.00 1.00 C ATOM 230 CZ TYR A 14 -10.248 -5.776 -5.536 1.00 1.00 C ATOM 231 OH TYR A 14 -11.173 -5.051 -4.852 1.00 1.00 O ATOM 0 H TYR A 14 -5.538 -9.134 -8.847 1.00 1.00 H new ATOM 0 HA TYR A 14 -5.579 -6.876 -7.114 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -7.340 -7.778 -8.752 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -7.595 -9.128 -7.663 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -6.967 -6.601 -5.453 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -9.953 -7.755 -8.265 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -8.694 -5.254 -4.182 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -11.670 -6.403 -6.987 1.00 1.00 H new ATOM 0 HH TYR A 14 -12.042 -5.125 -5.298 1.00 1.00 H new ATOM 241 N ARG A 15 -4.732 -8.173 -5.077 1.00 1.00 N ATOM 242 CA ARG A 15 -4.525 -8.663 -3.725 1.00 1.00 C ATOM 243 C ARG A 15 -4.096 -7.518 -2.806 1.00 1.00 C ATOM 244 O ARG A 15 -4.022 -7.687 -1.590 1.00 1.00 O ATOM 245 CB ARG A 15 -3.458 -9.760 -3.694 1.00 1.00 C ATOM 246 CG ARG A 15 -4.076 -11.133 -3.964 1.00 1.00 C ATOM 247 CD ARG A 15 -4.527 -11.798 -2.662 1.00 1.00 C ATOM 248 NE ARG A 15 -5.054 -13.152 -2.941 1.00 1.00 N ATOM 249 CZ ARG A 15 -4.513 -14.282 -2.466 1.00 1.00 C ATOM 250 NH1 ARG A 15 -3.331 -14.245 -1.835 1.00 1.00 N ATOM 251 NH2 ARG A 15 -5.153 -15.449 -2.621 1.00 1.00 N ATOM 0 H ARG A 15 -3.992 -7.565 -5.428 1.00 1.00 H new ATOM 0 HA ARG A 15 -5.469 -9.080 -3.375 1.00 1.00 H new ATOM 0 HB2 ARG A 15 -2.692 -9.549 -4.440 1.00 1.00 H new ATOM 0 HB3 ARG A 15 -2.964 -9.764 -2.723 1.00 1.00 H new ATOM 0 HG2 ARG A 15 -4.928 -11.026 -4.636 1.00 1.00 H new ATOM 0 HG3 ARG A 15 -3.349 -11.770 -4.469 1.00 1.00 H new ATOM 0 HD2 ARG A 15 -3.690 -11.861 -1.967 1.00 1.00 H new ATOM 0 HD3 ARG A 15 -5.295 -11.192 -2.182 1.00 1.00 H new ATOM 0 HE ARG A 15 -5.881 -13.230 -3.532 1.00 1.00 H new ATOM 0 HH11 ARG A 15 -2.844 -13.357 -1.717 1.00 1.00 H new ATOM 0 HH12 ARG A 15 -2.919 -15.105 -1.473 1.00 1.00 H new ATOM 0 HH21 ARG A 15 -6.053 -15.477 -3.101 1.00 1.00 H new ATOM 0 HH22 ARG A 15 -4.741 -16.309 -2.259 1.00 1.00 H new ATOM 265 N TYR A 16 -3.823 -6.377 -3.422 1.00 1.00 N ATOM 266 CA TYR A 16 -3.404 -5.204 -2.674 1.00 1.00 C ATOM 267 C TYR A 16 -3.226 -3.998 -3.599 1.00 1.00 C ATOM 268 O TYR A 16 -2.871 -4.154 -4.767 1.00 1.00 O ATOM 269 CB TYR A 16 -2.050 -5.560 -2.056 1.00 1.00 C ATOM 270 CG TYR A 16 -0.848 -5.110 -2.888 1.00 1.00 C ATOM 271 CD1 TYR A 16 -0.503 -5.800 -4.032 1.00 1.00 C ATOM 272 CD2 TYR A 16 -0.108 -4.013 -2.494 1.00 1.00 C ATOM 273 CE1 TYR A 16 0.629 -5.376 -4.815 1.00 1.00 C ATOM 274 CE2 TYR A 16 1.023 -3.589 -3.277 1.00 1.00 C ATOM 275 CZ TYR A 16 1.336 -4.291 -4.399 1.00 1.00 C ATOM 276 OH TYR A 16 2.405 -3.891 -5.138 1.00 1.00 O ATOM 0 H TYR A 16 -3.884 -6.240 -4.431 1.00 1.00 H new ATOM 0 HA TYR A 16 -4.150 -4.940 -1.925 1.00 1.00 H new ATOM 0 HB2 TYR A 16 -1.984 -5.107 -1.067 1.00 1.00 H new ATOM 0 HB3 TYR A 16 -1.999 -6.640 -1.917 1.00 1.00 H new ATOM 0 HD1 TYR A 16 -1.082 -6.658 -4.340 1.00 1.00 H new ATOM 0 HD2 TYR A 16 -0.378 -3.473 -1.598 1.00 1.00 H new ATOM 0 HE1 TYR A 16 0.910 -5.908 -5.712 1.00 1.00 H new ATOM 0 HE2 TYR A 16 1.610 -2.732 -2.980 1.00 1.00 H new ATOM 0 HH TYR A 16 2.814 -3.103 -4.722 1.00 1.00 H new ATOM 286 N PRO A 17 -3.489 -2.792 -3.029 1.00 1.00 N ATOM 287 CA PRO A 17 -3.363 -1.561 -3.789 1.00 1.00 C ATOM 288 C PRO A 17 -1.892 -1.186 -3.985 1.00 1.00 C ATOM 289 O PRO A 17 -1.286 -1.544 -4.994 1.00 1.00 O ATOM 290 CB PRO A 17 -4.138 -0.525 -2.992 1.00 1.00 C ATOM 291 CG PRO A 17 -4.278 -1.095 -1.590 1.00 1.00 C ATOM 292 CD PRO A 17 -3.913 -2.570 -1.649 1.00 1.00 C ATOM 0 HA PRO A 17 -3.763 -1.648 -4.799 1.00 1.00 H new ATOM 0 HB2 PRO A 17 -3.611 0.429 -2.975 1.00 1.00 H new ATOM 0 HB3 PRO A 17 -5.115 -0.341 -3.438 1.00 1.00 H new ATOM 0 HG2 PRO A 17 -3.624 -0.567 -0.896 1.00 1.00 H new ATOM 0 HG3 PRO A 17 -5.298 -0.968 -1.226 1.00 1.00 H new ATOM 0 HD2 PRO A 17 -3.115 -2.809 -0.946 1.00 1.00 H new ATOM 0 HD3 PRO A 17 -4.764 -3.199 -1.390 1.00 1.00 H new ATOM 300 N ASN A 18 -1.361 -0.471 -3.005 1.00 1.00 N ATOM 301 CA ASN A 18 0.027 -0.044 -3.057 1.00 1.00 C ATOM 302 C ASN A 18 0.458 0.444 -1.672 1.00 1.00 C ATOM 303 O ASN A 18 1.199 -0.243 -0.971 1.00 1.00 O ATOM 304 CB ASN A 18 0.211 1.111 -4.043 1.00 1.00 C ATOM 305 CG ASN A 18 -1.137 1.724 -4.428 1.00 1.00 C ATOM 306 OD1 ASN A 18 -1.805 2.365 -3.634 1.00 1.00 O ATOM 307 ND2 ASN A 18 -1.497 1.492 -5.687 1.00 1.00 N ATOM 0 H ASN A 18 -1.867 -0.176 -2.170 1.00 1.00 H new ATOM 0 HA ASN A 18 0.629 -0.893 -3.379 1.00 1.00 H new ATOM 0 HB2 ASN A 18 0.848 1.875 -3.598 1.00 1.00 H new ATOM 0 HB3 ASN A 18 0.720 0.752 -4.938 1.00 1.00 H new ATOM 0 HD21 ASN A 18 -2.380 1.859 -6.041 1.00 1.00 H new ATOM 0 HD22 ASN A 18 -0.890 0.947 -6.299 1.00 1.00 H new ATOM 314 N GLN A 19 -0.025 1.626 -1.320 1.00 1.00 N ATOM 315 CA GLN A 19 0.302 2.214 -0.031 1.00 1.00 C ATOM 316 C GLN A 19 1.802 2.499 0.057 1.00 1.00 C ATOM 317 O GLN A 19 2.422 2.265 1.093 1.00 1.00 O ATOM 318 CB GLN A 19 -0.152 1.308 1.115 1.00 1.00 C ATOM 319 CG GLN A 19 -1.434 0.559 0.747 1.00 1.00 C ATOM 320 CD GLN A 19 -2.281 0.277 1.990 1.00 1.00 C ATOM 321 OE1 GLN A 19 -3.395 0.754 2.135 1.00 1.00 O ATOM 322 NE2 GLN A 19 -1.693 -0.522 2.875 1.00 1.00 N ATOM 0 H GLN A 19 -0.640 2.193 -1.904 1.00 1.00 H new ATOM 0 HA GLN A 19 -0.233 3.159 0.062 1.00 1.00 H new ATOM 0 HB2 GLN A 19 0.636 0.593 1.352 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -0.320 1.906 2.011 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -2.012 1.148 0.035 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -1.182 -0.380 0.254 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -0.758 -0.887 2.691 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -2.177 -0.770 3.738 1.00 1.00 H new ATOM 331 N VAL A 20 2.343 3.001 -1.044 1.00 1.00 N ATOM 332 CA VAL A 20 3.759 3.321 -1.104 1.00 1.00 C ATOM 333 C VAL A 20 3.948 4.639 -1.857 1.00 1.00 C ATOM 334 O VAL A 20 4.184 4.641 -3.064 1.00 1.00 O ATOM 335 CB VAL A 20 4.532 2.159 -1.731 1.00 1.00 C ATOM 336 CG1 VAL A 20 4.691 1.007 -0.736 1.00 1.00 C ATOM 337 CG2 VAL A 20 3.856 1.682 -3.018 1.00 1.00 C ATOM 0 H VAL A 20 1.826 3.194 -1.902 1.00 1.00 H new ATOM 0 HA VAL A 20 4.162 3.459 -0.101 1.00 1.00 H new ATOM 0 HB VAL A 20 5.528 2.519 -1.989 1.00 1.00 H new ATOM 0 HG11 VAL A 20 5.244 0.194 -1.206 1.00 1.00 H new ATOM 0 HG12 VAL A 20 5.236 1.356 0.141 1.00 1.00 H new ATOM 0 HG13 VAL A 20 3.707 0.649 -0.433 1.00 1.00 H new ATOM 0 HG21 VAL A 20 4.425 0.856 -3.443 1.00 1.00 H new ATOM 0 HG22 VAL A 20 2.843 1.347 -2.794 1.00 1.00 H new ATOM 0 HG23 VAL A 20 3.817 2.503 -3.734 1.00 1.00 H new ATOM 347 N TYR A 21 3.837 5.730 -1.112 1.00 1.00 N ATOM 348 CA TYR A 21 3.993 7.052 -1.694 1.00 1.00 C ATOM 349 C TYR A 21 3.744 8.143 -0.651 1.00 1.00 C ATOM 350 O TYR A 21 3.505 7.846 0.518 1.00 1.00 O ATOM 351 CB TYR A 21 2.930 7.159 -2.790 1.00 1.00 C ATOM 352 CG TYR A 21 1.647 6.381 -2.490 1.00 1.00 C ATOM 353 CD1 TYR A 21 1.088 6.432 -1.229 1.00 1.00 C ATOM 354 CD2 TYR A 21 1.049 5.629 -3.480 1.00 1.00 C ATOM 355 CE1 TYR A 21 -0.119 5.700 -0.947 1.00 1.00 C ATOM 356 CE2 TYR A 21 -0.159 4.897 -3.198 1.00 1.00 C ATOM 357 CZ TYR A 21 -0.683 4.969 -1.945 1.00 1.00 C ATOM 358 OH TYR A 21 -1.824 4.278 -1.679 1.00 1.00 O ATOM 0 H TYR A 21 3.641 5.725 -0.111 1.00 1.00 H new ATOM 0 HA TYR A 21 5.004 7.185 -2.078 1.00 1.00 H new ATOM 0 HB2 TYR A 21 2.680 8.210 -2.938 1.00 1.00 H new ATOM 0 HB3 TYR A 21 3.352 6.797 -3.728 1.00 1.00 H new ATOM 0 HD1 TYR A 21 1.556 7.021 -0.454 1.00 1.00 H new ATOM 0 HD2 TYR A 21 1.487 5.589 -4.467 1.00 1.00 H new ATOM 0 HE1 TYR A 21 -0.567 5.731 0.035 1.00 1.00 H new ATOM 0 HE2 TYR A 21 -0.638 4.305 -3.964 1.00 1.00 H new ATOM 0 HH TYR A 21 -1.975 3.612 -2.382 1.00 1.00 H new ATOM 368 N TYR A 22 3.809 9.384 -1.111 1.00 1.00 N ATOM 369 CA TYR A 22 3.594 10.521 -0.233 1.00 1.00 C ATOM 370 C TYR A 22 2.188 11.096 -0.415 1.00 1.00 C ATOM 371 O TYR A 22 2.027 12.296 -0.629 1.00 1.00 O ATOM 372 CB TYR A 22 4.621 11.576 -0.648 1.00 1.00 C ATOM 373 CG TYR A 22 4.886 11.627 -2.154 1.00 1.00 C ATOM 374 CD1 TYR A 22 3.828 11.682 -3.039 1.00 1.00 C ATOM 375 CD2 TYR A 22 6.182 11.618 -2.628 1.00 1.00 C ATOM 376 CE1 TYR A 22 4.077 11.731 -4.457 1.00 1.00 C ATOM 377 CE2 TYR A 22 6.431 11.667 -4.045 1.00 1.00 C ATOM 378 CZ TYR A 22 5.366 11.721 -4.890 1.00 1.00 C ATOM 379 OH TYR A 22 5.601 11.767 -6.228 1.00 1.00 O ATOM 0 H TYR A 22 4.008 9.627 -2.082 1.00 1.00 H new ATOM 0 HA TYR A 22 3.699 10.224 0.811 1.00 1.00 H new ATOM 0 HB2 TYR A 22 4.275 12.555 -0.317 1.00 1.00 H new ATOM 0 HB3 TYR A 22 5.560 11.378 -0.131 1.00 1.00 H new ATOM 0 HD1 TYR A 22 2.814 11.688 -2.668 1.00 1.00 H new ATOM 0 HD2 TYR A 22 7.010 11.574 -1.936 1.00 1.00 H new ATOM 0 HE1 TYR A 22 3.259 11.775 -5.160 1.00 1.00 H new ATOM 0 HE2 TYR A 22 7.441 11.661 -4.429 1.00 1.00 H new ATOM 0 HH TYR A 22 6.567 11.754 -6.391 1.00 1.00 H new ATOM 389 N ARG A 23 1.205 10.212 -0.322 1.00 1.00 N ATOM 390 CA ARG A 23 -0.182 10.617 -0.474 1.00 1.00 C ATOM 391 C ARG A 23 -0.903 10.559 0.875 1.00 1.00 C ATOM 392 O ARG A 23 -1.713 11.430 1.187 1.00 1.00 O ATOM 393 CB ARG A 23 -0.912 9.717 -1.473 1.00 1.00 C ATOM 394 CG ARG A 23 -0.894 10.328 -2.876 1.00 1.00 C ATOM 395 CD ARG A 23 -0.045 9.484 -3.830 1.00 1.00 C ATOM 396 NE ARG A 23 -0.595 8.113 -3.917 1.00 1.00 N ATOM 397 CZ ARG A 23 -1.702 7.789 -4.599 1.00 1.00 C ATOM 398 NH1 ARG A 23 -2.312 8.707 -5.362 1.00 1.00 N ATOM 399 NH2 ARG A 23 -2.200 6.547 -4.519 1.00 1.00 N ATOM 0 H ARG A 23 1.342 9.217 -0.143 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.189 11.640 -0.850 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.441 8.734 -1.494 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.942 9.570 -1.150 1.00 1.00 H new ATOM 0 HG2 ARG A 23 -1.912 10.402 -3.258 1.00 1.00 H new ATOM 0 HG3 ARG A 23 -0.497 11.342 -2.830 1.00 1.00 H new ATOM 0 HD2 ARG A 23 -0.030 9.942 -4.819 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.986 9.450 -3.479 1.00 1.00 H new ATOM 0 HE ARG A 23 -0.100 7.368 -3.427 1.00 1.00 H new ATOM 0 HH11 ARG A 23 -1.933 9.652 -5.423 1.00 1.00 H new ATOM 0 HH12 ARG A 23 -3.155 8.460 -5.881 1.00 1.00 H new ATOM 0 HH21 ARG A 23 -1.736 5.848 -3.939 1.00 1.00 H new ATOM 0 HH22 ARG A 23 -3.043 6.301 -5.038 1.00 1.00 H new ATOM 413 N PRO A 24 -0.572 9.497 1.658 1.00 1.00 N ATOM 414 CA PRO A 24 -1.179 9.314 2.966 1.00 1.00 C ATOM 415 C PRO A 24 -0.590 10.293 3.984 1.00 1.00 C ATOM 416 O PRO A 24 -0.752 10.111 5.190 1.00 1.00 O ATOM 417 CB PRO A 24 -0.918 7.860 3.320 1.00 1.00 C ATOM 418 CG PRO A 24 0.219 7.408 2.418 1.00 1.00 C ATOM 419 CD PRO A 24 0.384 8.446 1.320 1.00 1.00 C ATOM 0 HA PRO A 24 -2.249 9.524 2.968 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -0.647 7.757 4.371 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -1.809 7.253 3.159 1.00 1.00 H new ATOM 0 HG2 PRO A 24 1.142 7.306 2.989 1.00 1.00 H new ATOM 0 HG3 PRO A 24 0.000 6.430 1.989 1.00 1.00 H new ATOM 0 HD2 PRO A 24 1.403 8.832 1.290 1.00 1.00 H new ATOM 0 HD3 PRO A 24 0.175 8.021 0.338 1.00 1.00 H new ATOM 427 N VAL A 25 0.080 11.309 3.462 1.00 1.00 N ATOM 428 CA VAL A 25 0.693 12.317 4.311 1.00 1.00 C ATOM 429 C VAL A 25 -0.190 13.566 4.332 1.00 1.00 C ATOM 430 O VAL A 25 -0.008 14.446 5.172 1.00 1.00 O ATOM 431 CB VAL A 25 2.120 12.602 3.838 1.00 1.00 C ATOM 432 CG1 VAL A 25 3.010 11.369 4.008 1.00 1.00 C ATOM 433 CG2 VAL A 25 2.129 13.090 2.388 1.00 1.00 C ATOM 0 H VAL A 25 0.212 11.456 2.461 1.00 1.00 H new ATOM 0 HA VAL A 25 0.770 11.956 5.337 1.00 1.00 H new ATOM 0 HB VAL A 25 2.528 13.398 4.462 1.00 1.00 H new ATOM 0 HG11 VAL A 25 4.019 11.598 3.664 1.00 1.00 H new ATOM 0 HG12 VAL A 25 3.041 11.085 5.060 1.00 1.00 H new ATOM 0 HG13 VAL A 25 2.605 10.545 3.421 1.00 1.00 H new ATOM 0 HG21 VAL A 25 3.155 13.285 2.076 1.00 1.00 H new ATOM 0 HG22 VAL A 25 1.693 12.326 1.744 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.545 14.007 2.309 1.00 1.00 H new ATOM 443 N CYS A 26 -1.129 13.604 3.398 1.00 1.00 N ATOM 444 CA CYS A 26 -2.041 14.730 3.298 1.00 1.00 C ATOM 445 C CYS A 26 -2.869 14.793 4.584 1.00 1.00 C ATOM 446 O CYS A 26 -3.904 14.095 4.627 1.00 1.00 O ATOM 447 CB CYS A 26 -2.926 14.634 2.054 1.00 1.00 C ATOM 448 SG CYS A 26 -3.706 16.254 1.714 1.00 1.00 S ATOM 449 OXT CYS A 26 -2.447 15.538 5.494 1.00 1.00 O ATOM 0 H CYS A 26 -1.278 12.872 2.703 1.00 1.00 H new ATOM 0 HA CYS A 26 -1.472 15.653 3.187 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.330 14.321 1.197 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -3.694 13.875 2.202 1.00 1.00 H new ATOM 0 HG CYS A 26 -4.454 16.162 0.655 1.00 1.00 H new TER 455 CYS A 26