USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 313 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 6 CYS SG : rot 100:sc= 1.21 USER MOD Set 1.2: A 9 CYS SG : rot -92:sc= -0.661 USER MOD Set 1.3: A 39 CYS SG : rot 157:sc= 1.24 USER MOD Set 1.4: A 42 CYS SG : rot -42:sc= 1.72 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -53:sc= 1.09 USER MOD Single : A 11 TYR OH : rot -158:sc= 0.949 USER MOD Single : A 13 TYR OH : rot -154:sc= -3.06! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 120:sc= 1.01 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= 1.15 K(o=1.1,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 32 N ILE A 3 -4.754 7.589 -0.735 1.00 0.00 N ATOM 33 CA ILE A 3 -3.998 7.012 0.364 1.00 0.00 C ATOM 34 C ILE A 3 -4.753 5.802 0.917 1.00 0.00 C ATOM 35 O ILE A 3 -5.980 5.738 0.908 1.00 0.00 O ATOM 36 CB ILE A 3 -3.687 8.077 1.418 1.00 0.00 C ATOM 37 CG1 ILE A 3 -2.817 9.191 0.831 1.00 0.00 C ATOM 38 CG2 ILE A 3 -3.054 7.450 2.661 1.00 0.00 C ATOM 39 CD1 ILE A 3 -3.437 10.566 1.092 1.00 0.00 C ATOM 0 HA ILE A 3 -3.031 6.652 0.013 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.626 8.533 1.731 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.820 9.148 1.270 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.700 9.039 -0.242 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.843 8.229 3.394 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.742 6.723 3.092 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.125 6.951 2.384 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.799 11.340 0.665 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.424 10.614 0.631 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.530 10.725 2.166 1.00 0.00 H new ATOM 51 N TYR A 4 -3.980 4.830 1.405 1.00 0.00 N ATOM 52 CA TYR A 4 -4.541 3.616 1.964 1.00 0.00 C ATOM 53 C TYR A 4 -3.752 3.204 3.199 1.00 0.00 C ATOM 54 O TYR A 4 -2.531 3.081 3.111 1.00 0.00 O ATOM 55 CB TYR A 4 -4.513 2.513 0.910 1.00 0.00 C ATOM 56 CG TYR A 4 -5.394 2.796 -0.283 1.00 0.00 C ATOM 57 CD1 TYR A 4 -4.906 3.563 -1.347 1.00 0.00 C ATOM 58 CD2 TYR A 4 -6.700 2.292 -0.324 1.00 0.00 C ATOM 59 CE1 TYR A 4 -5.723 3.825 -2.454 1.00 0.00 C ATOM 60 CE2 TYR A 4 -7.517 2.555 -1.430 1.00 0.00 C ATOM 61 CZ TYR A 4 -7.028 3.321 -2.495 1.00 0.00 C ATOM 62 OH TYR A 4 -7.824 3.576 -3.573 1.00 0.00 O ATOM 0 H TYR A 4 -2.961 4.868 1.421 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.575 3.791 2.261 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.487 2.374 0.569 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.827 1.575 1.369 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -3.899 3.953 -1.314 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.077 1.701 0.497 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -5.346 4.416 -3.276 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.524 2.167 -1.462 1.00 0.00 H new ATOM 0 HH TYR A 4 -8.698 3.152 -3.442 1.00 0.00 H new ATOM 72 N VAL A 5 -4.449 2.999 4.307 1.00 0.00 N ATOM 73 CA VAL A 5 -3.793 2.602 5.541 1.00 0.00 C ATOM 74 C VAL A 5 -4.399 1.287 6.035 1.00 0.00 C ATOM 75 O VAL A 5 -5.572 1.010 5.792 1.00 0.00 O ATOM 76 CB VAL A 5 -3.889 3.729 6.571 1.00 0.00 C ATOM 77 CG1 VAL A 5 -2.866 3.536 7.692 1.00 0.00 C ATOM 78 CG2 VAL A 5 -3.722 5.096 5.905 1.00 0.00 C ATOM 0 H VAL A 5 -5.462 3.100 4.376 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.731 2.427 5.370 1.00 0.00 H new ATOM 0 HB VAL A 5 -4.883 3.693 7.016 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.956 4.351 8.411 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.052 2.587 8.195 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.861 3.533 7.271 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.794 5.880 6.659 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.747 5.148 5.420 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.505 5.236 5.160 1.00 0.00 H new ATOM 88 N CYS A 6 -3.571 0.511 6.720 1.00 0.00 N ATOM 89 CA CYS A 6 -4.011 -0.768 7.251 1.00 0.00 C ATOM 90 C CYS A 6 -4.932 -0.502 8.442 1.00 0.00 C ATOM 91 O CYS A 6 -4.783 0.502 9.136 1.00 0.00 O ATOM 92 CB CYS A 6 -2.827 -1.659 7.632 1.00 0.00 C ATOM 93 SG CYS A 6 -3.269 -3.384 8.052 1.00 0.00 S ATOM 0 H CYS A 6 -2.598 0.744 6.919 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.560 -1.314 6.484 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.119 -1.672 6.804 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.314 -1.213 8.484 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.036 -4.153 7.030 1.00 0.00 H new ATOM 98 N THR A 7 -5.866 -1.421 8.644 1.00 0.00 N ATOM 99 CA THR A 7 -6.812 -1.299 9.740 1.00 0.00 C ATOM 100 C THR A 7 -6.549 -2.378 10.793 1.00 0.00 C ATOM 101 O THR A 7 -7.412 -2.663 11.623 1.00 0.00 O ATOM 102 CB THR A 7 -8.224 -1.353 9.154 1.00 0.00 C ATOM 103 OG1 THR A 7 -9.076 -1.207 10.287 1.00 0.00 O ATOM 104 CG2 THR A 7 -8.575 -2.735 8.599 1.00 0.00 C ATOM 0 H THR A 7 -5.987 -2.253 8.067 1.00 0.00 H new ATOM 0 HA THR A 7 -6.696 -0.347 10.259 1.00 0.00 H new ATOM 0 HB THR A 7 -8.317 -0.610 8.362 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.834 -1.871 10.966 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.587 -2.719 8.195 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.873 -2.998 7.808 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.515 -3.474 9.398 1.00 0.00 H new ATOM 112 N VAL A 8 -5.355 -2.947 10.726 1.00 0.00 N ATOM 113 CA VAL A 8 -4.969 -3.988 11.664 1.00 0.00 C ATOM 114 C VAL A 8 -3.879 -3.451 12.594 1.00 0.00 C ATOM 115 O VAL A 8 -3.948 -3.637 13.808 1.00 0.00 O ATOM 116 CB VAL A 8 -4.539 -5.244 10.903 1.00 0.00 C ATOM 117 CG1 VAL A 8 -4.228 -6.390 11.869 1.00 0.00 C ATOM 118 CG2 VAL A 8 -5.603 -5.659 9.885 1.00 0.00 C ATOM 0 H VAL A 8 -4.642 -2.707 10.037 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.816 -4.275 12.287 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.626 -5.009 10.356 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.925 -7.271 11.303 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.420 -6.093 12.538 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -5.117 -6.623 12.455 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.273 -6.554 9.358 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.540 -5.867 10.402 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.756 -4.852 9.169 1.00 0.00 H new ATOM 128 N CYS A 9 -2.899 -2.796 11.990 1.00 0.00 N ATOM 129 CA CYS A 9 -1.797 -2.230 12.749 1.00 0.00 C ATOM 130 C CYS A 9 -1.860 -0.707 12.625 1.00 0.00 C ATOM 131 O CYS A 9 -2.044 -0.007 13.619 1.00 0.00 O ATOM 132 CB CYS A 9 -0.448 -2.786 12.286 1.00 0.00 C ATOM 133 SG CYS A 9 -0.292 -3.015 10.478 1.00 0.00 S ATOM 0 H CYS A 9 -2.845 -2.644 10.983 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.891 -2.511 13.798 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.341 -2.113 12.622 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.279 -3.745 12.775 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.647 -4.225 10.162 1.00 0.00 H new ATOM 138 N GLY A 10 -1.703 -0.238 11.396 1.00 0.00 N ATOM 139 CA GLY A 10 -1.739 1.190 11.129 1.00 0.00 C ATOM 140 C GLY A 10 -0.573 1.610 10.232 1.00 0.00 C ATOM 141 O GLY A 10 0.292 2.396 10.611 1.00 0.00 O ATOM 0 H GLY A 10 -1.550 -0.822 10.574 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.683 1.450 10.650 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.696 1.740 12.069 1.00 0.00 H new ATOM 145 N TYR A 11 -0.570 1.060 9.016 1.00 0.00 N ATOM 146 CA TYR A 11 0.467 1.354 8.048 1.00 0.00 C ATOM 147 C TYR A 11 -0.130 2.095 6.859 1.00 0.00 C ATOM 148 O TYR A 11 -0.921 1.502 6.127 1.00 0.00 O ATOM 149 CB TYR A 11 1.126 0.053 7.599 1.00 0.00 C ATOM 150 CG TYR A 11 2.177 0.246 6.532 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.371 0.911 6.838 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.959 -0.240 5.238 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.346 1.090 5.850 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.934 -0.061 4.249 1.00 0.00 C ATOM 155 CZ TYR A 11 4.128 0.604 4.555 1.00 0.00 C ATOM 156 OH TYR A 11 5.078 0.777 3.592 1.00 0.00 O ATOM 0 H TYR A 11 -1.281 0.407 8.686 1.00 0.00 H new ATOM 0 HA TYR A 11 1.224 1.992 8.504 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.582 -0.431 8.463 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.358 -0.623 7.223 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.539 1.286 7.837 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.039 -0.753 5.002 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.267 1.603 6.086 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.765 -0.436 3.250 1.00 0.00 H new ATOM 0 HH TYR A 11 4.662 0.713 2.707 1.00 0.00 H new ATOM 166 N GLU A 12 0.250 3.353 6.692 1.00 0.00 N ATOM 167 CA GLU A 12 -0.261 4.148 5.589 1.00 0.00 C ATOM 168 C GLU A 12 0.608 3.951 4.345 1.00 0.00 C ATOM 169 O GLU A 12 1.780 4.318 4.301 1.00 0.00 O ATOM 170 CB GLU A 12 -0.341 5.628 5.971 1.00 0.00 C ATOM 171 CG GLU A 12 1.056 6.236 6.109 1.00 0.00 C ATOM 172 CD GLU A 12 0.998 7.589 6.821 1.00 0.00 C ATOM 173 OE1 GLU A 12 0.402 8.526 6.164 1.00 0.00 O ATOM 174 OE2 GLU A 12 1.503 7.719 7.946 1.00 0.00 O ATOM 0 H GLU A 12 0.906 3.841 7.302 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.272 3.809 5.361 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.905 6.173 5.214 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -0.883 5.736 6.911 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.699 5.555 6.666 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.502 6.359 5.122 1.00 0.00 H new ATOM 181 N TYR A 13 -0.003 3.352 3.320 1.00 0.00 N ATOM 182 CA TYR A 13 0.683 3.090 2.071 1.00 0.00 C ATOM 183 C TYR A 13 0.626 4.324 1.182 1.00 0.00 C ATOM 184 O TYR A 13 -0.412 4.983 1.145 1.00 0.00 O ATOM 185 CB TYR A 13 0.035 1.894 1.378 1.00 0.00 C ATOM 186 CG TYR A 13 0.592 1.621 0.001 1.00 0.00 C ATOM 187 CD1 TYR A 13 1.719 0.803 -0.149 1.00 0.00 C ATOM 188 CD2 TYR A 13 -0.018 2.185 -1.125 1.00 0.00 C ATOM 189 CE1 TYR A 13 2.235 0.549 -1.425 1.00 0.00 C ATOM 190 CE2 TYR A 13 0.498 1.932 -2.402 1.00 0.00 C ATOM 191 CZ TYR A 13 1.624 1.114 -2.552 1.00 0.00 C ATOM 192 OH TYR A 13 2.127 0.866 -3.795 1.00 0.00 O ATOM 0 H TYR A 13 -0.974 3.042 3.339 1.00 0.00 H new ATOM 0 HA TYR A 13 1.729 2.857 2.268 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.170 1.008 1.998 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.038 2.067 1.299 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.190 0.368 0.720 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.887 2.816 -1.009 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.104 -0.082 -1.541 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.027 2.368 -3.271 1.00 0.00 H new ATOM 0 HH TYR A 13 1.893 1.604 -4.396 1.00 0.00 H new ATOM 202 N ASP A 14 1.721 4.610 0.493 1.00 0.00 N ATOM 203 CA ASP A 14 1.772 5.767 -0.385 1.00 0.00 C ATOM 204 C ASP A 14 2.135 5.311 -1.800 1.00 0.00 C ATOM 205 O ASP A 14 2.947 4.413 -2.008 1.00 0.00 O ATOM 206 CB ASP A 14 2.836 6.764 0.078 1.00 0.00 C ATOM 207 CG ASP A 14 2.542 7.448 1.414 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.278 6.648 2.390 1.00 0.00 O ATOM 209 OD2 ASP A 14 2.565 8.684 1.518 1.00 0.00 O ATOM 0 H ASP A 14 2.580 4.061 0.525 1.00 0.00 H new ATOM 0 HA ASP A 14 0.794 6.249 -0.366 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.791 6.244 0.155 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.952 7.531 -0.688 1.00 0.00 H new ATOM 214 N PRO A 15 1.505 5.962 -2.781 1.00 0.00 N ATOM 215 CA PRO A 15 1.697 5.696 -4.191 1.00 0.00 C ATOM 216 C PRO A 15 2.892 6.489 -4.701 1.00 0.00 C ATOM 217 O PRO A 15 3.480 6.094 -5.707 1.00 0.00 O ATOM 218 CB PRO A 15 0.405 6.163 -4.857 1.00 0.00 C ATOM 219 CG PRO A 15 0.053 7.391 -3.970 1.00 0.00 C ATOM 220 CD PRO A 15 0.544 7.023 -2.572 1.00 0.00 C ATOM 0 HA PRO A 15 1.898 4.646 -4.402 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.553 6.436 -5.902 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.372 5.399 -4.834 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.542 8.294 -4.335 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.019 7.586 -3.973 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.002 7.879 -2.076 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.279 6.691 -1.939 1.00 0.00 H new ATOM 228 N ALA A 16 3.222 7.573 -4.015 1.00 0.00 N ATOM 229 CA ALA A 16 4.346 8.401 -4.420 1.00 0.00 C ATOM 230 C ALA A 16 5.650 7.735 -3.975 1.00 0.00 C ATOM 231 O ALA A 16 6.639 7.750 -4.707 1.00 0.00 O ATOM 232 CB ALA A 16 4.180 9.806 -3.837 1.00 0.00 C ATOM 0 H ALA A 16 2.731 7.897 -3.182 1.00 0.00 H new ATOM 0 HA ALA A 16 4.380 8.500 -5.505 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.022 10.428 -4.140 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.253 10.246 -4.206 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.146 9.747 -2.749 1.00 0.00 H new ATOM 238 N LYS A 17 5.609 7.168 -2.779 1.00 0.00 N ATOM 239 CA LYS A 17 6.776 6.498 -2.228 1.00 0.00 C ATOM 240 C LYS A 17 6.716 5.010 -2.577 1.00 0.00 C ATOM 241 O LYS A 17 7.724 4.416 -2.957 1.00 0.00 O ATOM 242 CB LYS A 17 6.893 6.774 -0.728 1.00 0.00 C ATOM 243 CG LYS A 17 8.132 7.617 -0.421 1.00 0.00 C ATOM 244 CD LYS A 17 7.852 8.614 0.705 1.00 0.00 C ATOM 245 CE LYS A 17 8.731 8.326 1.924 1.00 0.00 C ATOM 246 NZ LYS A 17 8.152 7.231 2.733 1.00 0.00 N ATOM 0 H LYS A 17 4.787 7.158 -2.176 1.00 0.00 H new ATOM 0 HA LYS A 17 7.689 6.894 -2.673 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.000 7.293 -0.379 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.946 5.831 -0.184 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.958 6.965 -0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.442 8.153 -1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.036 9.628 0.351 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.801 8.561 0.989 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.735 8.054 1.599 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.825 9.225 2.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.761 7.048 3.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.203 7.504 3.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.085 6.370 2.154 1.00 0.00 H new ATOM 257 N GLY A 18 5.524 4.449 -2.437 1.00 0.00 N ATOM 258 CA GLY A 18 5.319 3.041 -2.732 1.00 0.00 C ATOM 259 C GLY A 18 5.772 2.164 -1.563 1.00 0.00 C ATOM 260 O GLY A 18 5.342 2.365 -0.428 1.00 0.00 O ATOM 0 H GLY A 18 4.690 4.944 -2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.265 2.859 -2.940 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.873 2.770 -3.631 1.00 0.00 H new ATOM 264 N ASP A 19 6.634 1.210 -1.880 1.00 0.00 N ATOM 265 CA ASP A 19 7.150 0.301 -0.871 1.00 0.00 C ATOM 266 C ASP A 19 8.425 -0.364 -1.393 1.00 0.00 C ATOM 267 O ASP A 19 8.424 -1.500 -1.860 1.00 0.00 O ATOM 268 CB ASP A 19 6.138 -0.802 -0.553 1.00 0.00 C ATOM 269 CG ASP A 19 5.005 -0.388 0.388 1.00 0.00 C ATOM 270 OD1 ASP A 19 5.158 0.530 1.207 1.00 0.00 O ATOM 271 OD2 ASP A 19 3.912 -1.060 0.254 1.00 0.00 O ATOM 0 H ASP A 19 6.989 1.046 -2.822 1.00 0.00 H new ATOM 0 HA ASP A 19 7.350 0.879 0.032 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.703 -1.156 -1.488 1.00 0.00 H new ATOM 0 HB3 ASP A 19 6.669 -1.645 -0.110 1.00 0.00 H new ATOM 313 N GLY A 23 9.839 -5.066 -3.492 1.00 0.00 N ATOM 314 CA GLY A 23 10.161 -4.817 -4.887 1.00 0.00 C ATOM 315 C GLY A 23 9.171 -3.830 -5.510 1.00 0.00 C ATOM 316 O GLY A 23 8.422 -4.187 -6.419 1.00 0.00 O ATOM 0 HA2 GLY A 23 11.173 -4.421 -4.965 1.00 0.00 H new ATOM 0 HA3 GLY A 23 10.142 -5.755 -5.441 1.00 0.00 H new ATOM 320 N ILE A 24 9.199 -2.609 -4.997 1.00 0.00 N ATOM 321 CA ILE A 24 8.314 -1.569 -5.492 1.00 0.00 C ATOM 322 C ILE A 24 9.096 -0.261 -5.628 1.00 0.00 C ATOM 323 O ILE A 24 9.943 0.049 -4.791 1.00 0.00 O ATOM 324 CB ILE A 24 7.073 -1.454 -4.603 1.00 0.00 C ATOM 325 CG1 ILE A 24 6.558 -2.837 -4.199 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.989 -0.614 -5.281 1.00 0.00 C ATOM 327 CD1 ILE A 24 5.948 -3.567 -5.398 1.00 0.00 C ATOM 0 H ILE A 24 9.821 -2.317 -4.243 1.00 0.00 H new ATOM 0 HA ILE A 24 7.945 -1.824 -6.485 1.00 0.00 H new ATOM 0 HB ILE A 24 7.356 -0.936 -3.687 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.376 -3.428 -3.787 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.811 -2.735 -3.412 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.118 -0.548 -4.628 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.373 0.387 -5.476 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.702 -1.082 -6.223 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.590 -4.547 -5.083 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.115 -2.986 -5.793 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.705 -3.689 -6.173 1.00 0.00 H new ATOM 339 N LYS A 25 8.785 0.470 -6.688 1.00 0.00 N ATOM 340 CA LYS A 25 9.449 1.737 -6.944 1.00 0.00 C ATOM 341 C LYS A 25 8.449 2.879 -6.752 1.00 0.00 C ATOM 342 O LYS A 25 7.266 2.771 -7.068 1.00 0.00 O ATOM 343 CB LYS A 25 10.112 1.725 -8.323 1.00 0.00 C ATOM 344 CG LYS A 25 11.635 1.664 -8.198 1.00 0.00 C ATOM 345 CD LYS A 25 12.100 0.251 -7.839 1.00 0.00 C ATOM 346 CE LYS A 25 13.449 -0.064 -8.489 1.00 0.00 C ATOM 347 NZ LYS A 25 13.328 -1.228 -9.395 1.00 0.00 N ATOM 0 H LYS A 25 8.082 0.209 -7.380 1.00 0.00 H new ATOM 0 HA LYS A 25 10.256 1.896 -6.229 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.756 0.868 -8.894 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.824 2.619 -8.877 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.093 1.974 -9.137 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.969 2.366 -7.434 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.183 0.156 -6.756 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.356 -0.475 -8.167 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.802 0.803 -9.047 1.00 0.00 H new ATOM 0 HE3 LYS A 25 14.191 -0.271 -7.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 14.252 -1.429 -9.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.012 -2.058 -8.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.635 -1.017 -10.141 1.00 0.00 H new ATOM 358 N PRO A 26 8.959 3.991 -6.219 1.00 0.00 N ATOM 359 CA PRO A 26 8.197 5.192 -5.952 1.00 0.00 C ATOM 360 C PRO A 26 7.330 5.525 -7.157 1.00 0.00 C ATOM 361 O PRO A 26 7.836 5.499 -8.278 1.00 0.00 O ATOM 362 CB PRO A 26 9.245 6.277 -5.714 1.00 0.00 C ATOM 363 CG PRO A 26 10.427 5.553 -5.232 1.00 0.00 C ATOM 364 CD PRO A 26 10.345 4.152 -5.835 1.00 0.00 C ATOM 0 HA PRO A 26 7.528 5.088 -5.098 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.463 6.825 -6.631 1.00 0.00 H new ATOM 0 HB3 PRO A 26 8.901 7.006 -4.981 1.00 0.00 H new ATOM 0 HG2 PRO A 26 11.344 6.056 -5.540 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.438 5.508 -4.143 1.00 0.00 H new ATOM 0 HD2 PRO A 26 11.007 4.053 -6.695 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.645 3.393 -5.113 1.00 0.00 H new ATOM 372 N GLY A 27 6.063 5.825 -6.913 1.00 0.00 N ATOM 373 CA GLY A 27 5.150 6.157 -7.995 1.00 0.00 C ATOM 374 C GLY A 27 4.465 4.901 -8.538 1.00 0.00 C ATOM 375 O GLY A 27 4.462 4.665 -9.745 1.00 0.00 O ATOM 0 H GLY A 27 5.646 5.845 -5.982 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.398 6.861 -7.638 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.696 6.654 -8.797 1.00 0.00 H new ATOM 379 N THR A 28 3.902 4.129 -7.621 1.00 0.00 N ATOM 380 CA THR A 28 3.216 2.904 -7.993 1.00 0.00 C ATOM 381 C THR A 28 1.806 2.881 -7.399 1.00 0.00 C ATOM 382 O THR A 28 1.640 2.946 -6.181 1.00 0.00 O ATOM 383 CB THR A 28 4.082 1.723 -7.549 1.00 0.00 C ATOM 384 OG1 THR A 28 5.328 1.942 -8.203 1.00 0.00 O ATOM 385 CG2 THR A 28 3.591 0.390 -8.119 1.00 0.00 C ATOM 0 H THR A 28 3.907 4.328 -6.621 1.00 0.00 H new ATOM 0 HA THR A 28 3.081 2.839 -9.073 1.00 0.00 H new ATOM 0 HB THR A 28 4.093 1.670 -6.460 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.037 2.033 -7.533 1.00 0.00 H new ATOM 0 HG21 THR A 28 4.240 -0.415 -7.773 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.571 0.204 -7.782 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.612 0.430 -9.208 1.00 0.00 H new ATOM 393 N LYS A 29 0.826 2.788 -8.285 1.00 0.00 N ATOM 394 CA LYS A 29 -0.564 2.755 -7.864 1.00 0.00 C ATOM 395 C LYS A 29 -0.772 1.587 -6.898 1.00 0.00 C ATOM 396 O LYS A 29 0.023 0.649 -6.872 1.00 0.00 O ATOM 397 CB LYS A 29 -1.492 2.720 -9.080 1.00 0.00 C ATOM 398 CG LYS A 29 -1.822 4.136 -9.558 1.00 0.00 C ATOM 399 CD LYS A 29 -2.036 4.166 -11.073 1.00 0.00 C ATOM 400 CE LYS A 29 -3.199 5.089 -11.444 1.00 0.00 C ATOM 401 NZ LYS A 29 -4.485 4.359 -11.365 1.00 0.00 N ATOM 0 H LYS A 29 0.967 2.734 -9.294 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.820 3.666 -7.323 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.019 2.161 -9.887 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.412 2.195 -8.825 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.719 4.495 -9.053 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.012 4.813 -9.288 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.125 4.506 -11.566 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -2.237 3.158 -11.436 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.219 5.947 -10.772 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.056 5.477 -12.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.264 4.999 -11.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.469 3.555 -12.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -4.627 4.010 -10.396 1.00 0.00 H new ATOM 412 N PHE A 30 -1.846 1.683 -6.127 1.00 0.00 N ATOM 413 CA PHE A 30 -2.168 0.646 -5.161 1.00 0.00 C ATOM 414 C PHE A 30 -2.913 -0.512 -5.829 1.00 0.00 C ATOM 415 O PHE A 30 -3.205 -1.520 -5.186 1.00 0.00 O ATOM 416 CB PHE A 30 -3.078 1.282 -4.109 1.00 0.00 C ATOM 417 CG PHE A 30 -3.443 0.347 -2.954 1.00 0.00 C ATOM 418 CD1 PHE A 30 -2.567 0.156 -1.931 1.00 0.00 C ATOM 419 CD2 PHE A 30 -4.642 -0.294 -2.950 1.00 0.00 C ATOM 420 CE1 PHE A 30 -2.905 -0.712 -0.859 1.00 0.00 C ATOM 421 CE2 PHE A 30 -4.981 -1.162 -1.879 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.105 -1.353 -0.856 1.00 0.00 C ATOM 0 H PHE A 30 -2.504 2.462 -6.152 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.253 0.249 -4.721 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.586 2.167 -3.705 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.994 1.620 -4.593 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.614 0.665 -1.934 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.337 -0.143 -3.762 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.210 -0.863 -0.047 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.934 -1.670 -1.876 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.362 -2.014 -0.041 1.00 0.00 H new ATOM 432 N GLU A 31 -3.199 -0.330 -7.110 1.00 0.00 N ATOM 433 CA GLU A 31 -3.904 -1.347 -7.871 1.00 0.00 C ATOM 434 C GLU A 31 -2.918 -2.154 -8.719 1.00 0.00 C ATOM 435 O GLU A 31 -3.203 -3.289 -9.097 1.00 0.00 O ATOM 436 CB GLU A 31 -4.993 -0.721 -8.744 1.00 0.00 C ATOM 437 CG GLU A 31 -6.245 -0.411 -7.921 1.00 0.00 C ATOM 438 CD GLU A 31 -6.350 1.087 -7.626 1.00 0.00 C ATOM 439 OE1 GLU A 31 -5.322 1.761 -7.469 1.00 0.00 O ATOM 440 OE2 GLU A 31 -7.554 1.547 -7.564 1.00 0.00 O ATOM 0 H GLU A 31 -2.955 0.507 -7.640 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.391 -2.026 -7.170 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -4.617 0.195 -9.200 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.247 -1.400 -9.557 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.131 -0.742 -8.462 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.217 -0.969 -6.985 1.00 0.00 H new ATOM 447 N ASP A 32 -1.778 -1.536 -8.993 1.00 0.00 N ATOM 448 CA ASP A 32 -0.749 -2.182 -9.789 1.00 0.00 C ATOM 449 C ASP A 32 0.132 -3.039 -8.877 1.00 0.00 C ATOM 450 O ASP A 32 1.073 -3.680 -9.341 1.00 0.00 O ATOM 451 CB ASP A 32 0.146 -1.149 -10.476 1.00 0.00 C ATOM 452 CG ASP A 32 -0.587 -0.167 -11.392 1.00 0.00 C ATOM 453 OD1 ASP A 32 -1.866 -0.120 -11.230 1.00 0.00 O ATOM 454 OD2 ASP A 32 0.033 0.520 -12.218 1.00 0.00 O ATOM 0 H ASP A 32 -1.545 -0.594 -8.678 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.242 -2.792 -10.546 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.676 -0.582 -9.710 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.900 -1.675 -11.061 1.00 0.00 H new ATOM 459 N LEU A 33 -0.205 -3.021 -7.596 1.00 0.00 N ATOM 460 CA LEU A 33 0.544 -3.788 -6.615 1.00 0.00 C ATOM 461 C LEU A 33 0.497 -5.271 -6.988 1.00 0.00 C ATOM 462 O LEU A 33 -0.491 -5.780 -7.513 1.00 0.00 O ATOM 463 CB LEU A 33 0.035 -3.493 -5.202 1.00 0.00 C ATOM 464 CG LEU A 33 0.392 -2.118 -4.634 1.00 0.00 C ATOM 465 CD1 LEU A 33 -0.504 -1.767 -3.444 1.00 0.00 C ATOM 466 CD2 LEU A 33 1.877 -2.042 -4.274 1.00 0.00 C ATOM 0 H LEU A 33 -0.986 -2.488 -7.215 1.00 0.00 H new ATOM 0 HA LEU A 33 1.593 -3.491 -6.620 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.050 -3.594 -5.200 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.428 -4.255 -4.529 1.00 0.00 H new ATOM 0 HG LEU A 33 0.209 -1.372 -5.407 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.229 -0.785 -3.059 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.546 -1.753 -3.765 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.376 -2.513 -2.660 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.104 -1.054 -3.873 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.109 -2.800 -3.526 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.477 -2.218 -5.167 1.00 0.00 H new ATOM 478 N PRO A 34 1.603 -5.960 -6.702 1.00 0.00 N ATOM 479 CA PRO A 34 1.776 -7.372 -6.968 1.00 0.00 C ATOM 480 C PRO A 34 0.514 -8.125 -6.570 1.00 0.00 C ATOM 481 O PRO A 34 -0.335 -7.545 -5.895 1.00 0.00 O ATOM 482 CB PRO A 34 2.960 -7.792 -6.099 1.00 0.00 C ATOM 483 CG PRO A 34 3.764 -6.557 -5.967 1.00 0.00 C ATOM 484 CD PRO A 34 2.783 -5.393 -6.086 1.00 0.00 C ATOM 0 HA PRO A 34 1.956 -7.586 -8.021 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.631 -8.160 -5.127 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.533 -8.593 -6.566 1.00 0.00 H new ATOM 0 HG2 PRO A 34 4.283 -6.532 -5.009 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.526 -6.504 -6.744 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.553 -4.969 -5.109 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.197 -4.588 -6.693 1.00 0.00 H new ATOM 492 N ASP A 35 0.413 -9.378 -6.989 1.00 0.00 N ATOM 493 CA ASP A 35 -0.753 -10.183 -6.665 1.00 0.00 C ATOM 494 C ASP A 35 -0.419 -11.109 -5.494 1.00 0.00 C ATOM 495 O ASP A 35 -1.078 -12.128 -5.297 1.00 0.00 O ATOM 496 CB ASP A 35 -1.168 -11.054 -7.853 1.00 0.00 C ATOM 497 CG ASP A 35 -2.677 -11.198 -8.053 1.00 0.00 C ATOM 498 OD1 ASP A 35 -3.461 -10.324 -7.653 1.00 0.00 O ATOM 499 OD2 ASP A 35 -3.047 -12.277 -8.656 1.00 0.00 O ATOM 0 H ASP A 35 1.119 -9.855 -7.550 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.569 -9.507 -6.410 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.735 -10.634 -8.761 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -0.737 -12.047 -7.724 1.00 0.00 H new ATOM 504 N ASP A 36 0.605 -10.721 -4.748 1.00 0.00 N ATOM 505 CA ASP A 36 1.034 -11.503 -3.602 1.00 0.00 C ATOM 506 C ASP A 36 1.545 -10.562 -2.509 1.00 0.00 C ATOM 507 O ASP A 36 2.268 -10.984 -1.608 1.00 0.00 O ATOM 508 CB ASP A 36 2.174 -12.452 -3.978 1.00 0.00 C ATOM 509 CG ASP A 36 2.262 -13.724 -3.132 1.00 0.00 C ATOM 510 OD1 ASP A 36 1.572 -13.862 -2.112 1.00 0.00 O ATOM 511 OD2 ASP A 36 3.094 -14.610 -3.566 1.00 0.00 O ATOM 0 H ASP A 36 1.150 -9.875 -4.915 1.00 0.00 H new ATOM 0 HA ASP A 36 0.180 -12.084 -3.253 1.00 0.00 H new ATOM 0 HB2 ASP A 36 2.060 -12.737 -5.024 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.118 -11.913 -3.896 1.00 0.00 H new ATOM 516 N TRP A 37 1.148 -9.303 -2.625 1.00 0.00 N ATOM 517 CA TRP A 37 1.557 -8.298 -1.658 1.00 0.00 C ATOM 518 C TRP A 37 0.601 -8.373 -0.465 1.00 0.00 C ATOM 519 O TRP A 37 -0.586 -8.649 -0.633 1.00 0.00 O ATOM 520 CB TRP A 37 1.605 -6.909 -2.298 1.00 0.00 C ATOM 521 CG TRP A 37 2.231 -5.834 -1.407 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.526 -5.509 -1.293 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.532 -4.952 -0.503 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.712 -4.485 -0.386 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.461 -4.136 0.109 1.00 0.00 C ATOM 526 CE3 TRP A 37 0.160 -4.847 -0.214 1.00 0.00 C ATOM 527 CZ2 TRP A 37 2.119 -3.157 1.050 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.165 -3.864 0.728 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.758 -3.035 1.354 1.00 0.00 C ATOM 0 H TRP A 37 0.548 -8.956 -3.373 1.00 0.00 H new ATOM 0 HA TRP A 37 2.570 -8.492 -1.306 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.169 -6.968 -3.229 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.591 -6.605 -2.559 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.324 -5.988 -1.842 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.603 -4.062 -0.127 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.584 -5.475 -0.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.865 -2.530 1.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.206 -3.741 0.986 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.427 -2.300 2.072 1.00 0.00 H new ATOM 540 N ALA A 38 1.155 -8.124 0.712 1.00 0.00 N ATOM 541 CA ALA A 38 0.367 -8.160 1.933 1.00 0.00 C ATOM 542 C ALA A 38 0.971 -7.194 2.954 1.00 0.00 C ATOM 543 O ALA A 38 2.168 -6.913 2.915 1.00 0.00 O ATOM 544 CB ALA A 38 0.302 -9.596 2.456 1.00 0.00 C ATOM 0 H ALA A 38 2.140 -7.896 0.847 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.656 -7.837 1.739 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.289 -9.623 3.372 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.162 -10.236 1.705 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.310 -9.953 2.664 1.00 0.00 H new ATOM 550 N CYS A 39 0.115 -6.711 3.842 1.00 0.00 N ATOM 551 CA CYS A 39 0.549 -5.782 4.872 1.00 0.00 C ATOM 552 C CYS A 39 1.878 -6.282 5.440 1.00 0.00 C ATOM 553 O CYS A 39 1.935 -7.194 6.262 1.00 0.00 O ATOM 554 CB CYS A 39 -0.510 -5.611 5.963 1.00 0.00 C ATOM 555 SG CYS A 39 -0.085 -4.394 7.262 1.00 0.00 S ATOM 0 H CYS A 39 -0.877 -6.945 3.870 1.00 0.00 H new ATOM 0 HA CYS A 39 0.690 -4.793 4.437 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.447 -5.310 5.496 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.685 -6.578 6.434 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.174 -3.967 7.830 1.00 0.00 H new ATOM 560 N PRO A 40 2.962 -5.654 4.976 1.00 0.00 N ATOM 561 CA PRO A 40 4.318 -5.963 5.378 1.00 0.00 C ATOM 562 C PRO A 40 4.528 -5.549 6.827 1.00 0.00 C ATOM 563 O PRO A 40 5.614 -5.775 7.358 1.00 0.00 O ATOM 564 CB PRO A 40 5.200 -5.141 4.440 1.00 0.00 C ATOM 565 CG PRO A 40 4.302 -4.613 3.337 1.00 0.00 C ATOM 566 CD PRO A 40 2.931 -4.578 4.010 1.00 0.00 C ATOM 0 HA PRO A 40 4.548 -7.027 5.315 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.674 -4.320 4.977 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.000 -5.755 4.026 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.613 -3.624 3.000 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.308 -5.264 2.463 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.753 -3.618 4.494 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.131 -4.722 3.284 1.00 0.00 H new ATOM 574 N VAL A 41 3.506 -4.960 7.431 1.00 0.00 N ATOM 575 CA VAL A 41 3.603 -4.524 8.813 1.00 0.00 C ATOM 576 C VAL A 41 3.186 -5.672 9.735 1.00 0.00 C ATOM 577 O VAL A 41 4.014 -6.224 10.459 1.00 0.00 O ATOM 578 CB VAL A 41 2.771 -3.257 9.023 1.00 0.00 C ATOM 579 CG1 VAL A 41 2.928 -2.728 10.450 1.00 0.00 C ATOM 580 CG2 VAL A 41 3.139 -2.184 7.997 1.00 0.00 C ATOM 0 H VAL A 41 2.606 -4.775 6.988 1.00 0.00 H new ATOM 0 HA VAL A 41 4.633 -4.265 9.060 1.00 0.00 H new ATOM 0 HB VAL A 41 1.723 -3.516 8.876 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.326 -1.827 10.572 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.594 -3.486 11.158 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.976 -2.493 10.638 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.533 -1.294 8.168 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.194 -1.930 8.099 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.952 -2.562 6.992 1.00 0.00 H new ATOM 590 N CYS A 42 1.903 -5.998 9.679 1.00 0.00 N ATOM 591 CA CYS A 42 1.367 -7.070 10.500 1.00 0.00 C ATOM 592 C CYS A 42 1.262 -8.329 9.638 1.00 0.00 C ATOM 593 O CYS A 42 1.609 -9.422 10.084 1.00 0.00 O ATOM 594 CB CYS A 42 0.020 -6.689 11.119 1.00 0.00 C ATOM 595 SG CYS A 42 -1.299 -6.304 9.910 1.00 0.00 S ATOM 0 H CYS A 42 1.219 -5.538 9.078 1.00 0.00 H new ATOM 0 HA CYS A 42 2.038 -7.259 11.338 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.317 -7.508 11.754 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.165 -5.823 11.765 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.805 -5.591 8.942 1.00 0.00 H new ATOM 600 N GLY A 43 0.783 -8.134 8.418 1.00 0.00 N ATOM 601 CA GLY A 43 0.628 -9.241 7.489 1.00 0.00 C ATOM 602 C GLY A 43 -0.721 -9.170 6.771 1.00 0.00 C ATOM 603 O GLY A 43 -0.837 -9.582 5.618 1.00 0.00 O ATOM 0 H GLY A 43 0.497 -7.226 8.051 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.435 -9.221 6.757 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.708 -10.186 8.027 1.00 0.00 H new ATOM 607 N ALA A 44 -1.707 -8.644 7.483 1.00 0.00 N ATOM 608 CA ALA A 44 -3.044 -8.513 6.928 1.00 0.00 C ATOM 609 C ALA A 44 -2.951 -8.404 5.405 1.00 0.00 C ATOM 610 O ALA A 44 -2.102 -7.683 4.881 1.00 0.00 O ATOM 611 CB ALA A 44 -3.743 -7.306 7.558 1.00 0.00 C ATOM 0 H ALA A 44 -1.607 -8.304 8.439 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.643 -9.394 7.159 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.746 -7.208 7.142 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.810 -7.447 8.637 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -3.172 -6.403 7.345 1.00 0.00 H new ATOM 617 N SER A 45 -3.835 -9.129 4.736 1.00 0.00 N ATOM 618 CA SER A 45 -3.863 -9.123 3.284 1.00 0.00 C ATOM 619 C SER A 45 -3.995 -7.688 2.769 1.00 0.00 C ATOM 620 O SER A 45 -3.866 -6.735 3.537 1.00 0.00 O ATOM 621 CB SER A 45 -5.009 -9.985 2.751 1.00 0.00 C ATOM 622 OG SER A 45 -4.538 -11.067 1.953 1.00 0.00 O ATOM 0 H SER A 45 -4.538 -9.725 5.173 1.00 0.00 H new ATOM 0 HA SER A 45 -2.926 -9.548 2.923 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.587 -10.377 3.588 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.684 -9.366 2.160 1.00 0.00 H new ATOM 0 HG SER A 45 -5.300 -11.594 1.634 1.00 0.00 H new ATOM 628 N LYS A 46 -4.249 -7.579 1.473 1.00 0.00 N ATOM 629 CA LYS A 46 -4.399 -6.276 0.847 1.00 0.00 C ATOM 630 C LYS A 46 -5.865 -5.843 0.926 1.00 0.00 C ATOM 631 O LYS A 46 -6.316 -5.019 0.132 1.00 0.00 O ATOM 632 CB LYS A 46 -3.841 -6.298 -0.577 1.00 0.00 C ATOM 633 CG LYS A 46 -3.663 -4.878 -1.118 1.00 0.00 C ATOM 634 CD LYS A 46 -2.987 -4.896 -2.491 1.00 0.00 C ATOM 635 CE LYS A 46 -4.012 -4.699 -3.609 1.00 0.00 C ATOM 636 NZ LYS A 46 -4.259 -5.975 -4.317 1.00 0.00 N ATOM 0 H LYS A 46 -4.355 -8.371 0.839 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.815 -5.527 1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.883 -6.818 -0.588 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.515 -6.857 -1.227 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.634 -4.389 -1.193 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.064 -4.292 -0.421 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.234 -4.109 -2.540 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.467 -5.844 -2.632 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.946 -4.321 -3.192 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.651 -3.950 -4.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.957 -5.823 -5.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.370 -6.320 -4.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.624 -6.680 -3.645 1.00 0.00 H new ATOM 647 N ASP A 47 -6.567 -6.418 1.891 1.00 0.00 N ATOM 648 CA ASP A 47 -7.972 -6.102 2.085 1.00 0.00 C ATOM 649 C ASP A 47 -8.164 -5.475 3.467 1.00 0.00 C ATOM 650 O ASP A 47 -9.251 -4.999 3.791 1.00 0.00 O ATOM 651 CB ASP A 47 -8.835 -7.364 2.014 1.00 0.00 C ATOM 652 CG ASP A 47 -9.130 -7.867 0.600 1.00 0.00 C ATOM 653 OD1 ASP A 47 -8.355 -7.628 -0.338 1.00 0.00 O ATOM 654 OD2 ASP A 47 -10.224 -8.541 0.478 1.00 0.00 O ATOM 0 H ASP A 47 -6.189 -7.101 2.547 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.274 -5.413 1.296 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -8.337 -8.158 2.569 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -9.781 -7.168 2.518 1.00 0.00 H new ATOM 659 N ALA A 48 -7.091 -5.494 4.244 1.00 0.00 N ATOM 660 CA ALA A 48 -7.128 -4.932 5.584 1.00 0.00 C ATOM 661 C ALA A 48 -6.979 -3.412 5.499 1.00 0.00 C ATOM 662 O ALA A 48 -7.035 -2.722 6.516 1.00 0.00 O ATOM 663 CB ALA A 48 -6.036 -5.578 6.438 1.00 0.00 C ATOM 0 H ALA A 48 -6.191 -5.889 3.972 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.084 -5.143 6.063 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.063 -5.157 7.443 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.204 -6.654 6.491 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.061 -5.384 5.990 1.00 0.00 H new ATOM 669 N PHE A 49 -6.793 -2.934 4.278 1.00 0.00 N ATOM 670 CA PHE A 49 -6.635 -1.509 4.047 1.00 0.00 C ATOM 671 C PHE A 49 -7.950 -0.880 3.583 1.00 0.00 C ATOM 672 O PHE A 49 -8.622 -1.415 2.703 1.00 0.00 O ATOM 673 CB PHE A 49 -5.589 -1.347 2.943 1.00 0.00 C ATOM 674 CG PHE A 49 -4.159 -1.657 3.390 1.00 0.00 C ATOM 675 CD1 PHE A 49 -3.740 -2.947 3.483 1.00 0.00 C ATOM 676 CD2 PHE A 49 -3.306 -0.641 3.695 1.00 0.00 C ATOM 677 CE1 PHE A 49 -2.413 -3.235 3.898 1.00 0.00 C ATOM 678 CE2 PHE A 49 -1.979 -0.929 4.111 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.561 -2.220 4.203 1.00 0.00 C ATOM 0 H PHE A 49 -6.748 -3.509 3.437 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.332 -1.014 4.970 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.849 -2.002 2.112 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.628 -0.325 2.567 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -4.417 -3.753 3.241 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -3.638 0.384 3.621 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -2.080 -4.260 3.971 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.302 -0.123 4.354 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.552 -2.439 4.519 1.00 0.00 H new ATOM 689 N GLU A 50 -8.278 0.248 4.196 1.00 0.00 N ATOM 690 CA GLU A 50 -9.501 0.956 3.856 1.00 0.00 C ATOM 691 C GLU A 50 -9.199 2.426 3.560 1.00 0.00 C ATOM 692 O GLU A 50 -8.569 3.109 4.367 1.00 0.00 O ATOM 693 CB GLU A 50 -10.539 0.824 4.973 1.00 0.00 C ATOM 694 CG GLU A 50 -10.426 1.981 5.967 1.00 0.00 C ATOM 695 CD GLU A 50 -11.449 1.838 7.095 1.00 0.00 C ATOM 696 OE1 GLU A 50 -12.661 1.818 6.833 1.00 0.00 O ATOM 697 OE2 GLU A 50 -10.946 1.743 8.279 1.00 0.00 O ATOM 0 H GLU A 50 -7.718 0.689 4.926 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.922 0.504 2.958 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.540 0.806 4.543 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.399 -0.123 5.494 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.420 2.008 6.385 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.581 2.927 5.448 1.00 0.00 H new ATOM 704 N LYS A 51 -9.662 2.871 2.401 1.00 0.00 N ATOM 705 CA LYS A 51 -9.449 4.248 1.989 1.00 0.00 C ATOM 706 C LYS A 51 -9.584 5.167 3.205 1.00 0.00 C ATOM 707 O LYS A 51 -10.693 5.519 3.601 1.00 0.00 O ATOM 708 CB LYS A 51 -10.386 4.613 0.836 1.00 0.00 C ATOM 709 CG LYS A 51 -11.850 4.525 1.270 1.00 0.00 C ATOM 710 CD LYS A 51 -12.655 3.644 0.312 1.00 0.00 C ATOM 711 CE LYS A 51 -12.628 2.181 0.759 1.00 0.00 C ATOM 712 NZ LYS A 51 -13.976 1.580 0.647 1.00 0.00 N ATOM 0 H LYS A 51 -10.184 2.302 1.734 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.438 4.377 1.602 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -10.166 5.623 0.490 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -10.212 3.942 -0.005 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -11.910 4.119 2.280 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -12.284 5.524 1.302 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -13.686 3.996 0.268 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -12.247 3.728 -0.695 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.921 1.621 0.147 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.279 2.116 1.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.940 0.587 0.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -14.641 2.105 1.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -14.295 1.625 -0.342 1.00 0.00 H new ATOM 723 N GLN A 52 -8.438 5.529 3.763 1.00 0.00 N ATOM 724 CA GLN A 52 -8.414 6.400 4.925 1.00 0.00 C ATOM 725 C GLN A 52 -7.913 7.792 4.535 1.00 0.00 C ATOM 726 O GLN A 52 -7.668 8.632 5.400 1.00 0.00 O ATOM 727 CB GLN A 52 -7.555 5.801 6.041 1.00 0.00 C ATOM 728 CG GLN A 52 -8.150 6.110 7.417 1.00 0.00 C ATOM 729 CD GLN A 52 -7.136 6.840 8.301 1.00 0.00 C ATOM 730 OE1 GLN A 52 -6.682 6.335 9.315 1.00 0.00 O ATOM 731 NE2 GLN A 52 -6.809 8.052 7.862 1.00 0.00 N ATOM 732 OXT GLN A 52 -7.771 8.023 3.315 1.00 0.00 O ATOM 0 H GLN A 52 -7.519 5.235 3.432 1.00 0.00 H new ATOM 0 HA GLN A 52 -9.431 6.495 5.305 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.480 4.722 5.907 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -6.543 6.201 5.980 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.044 6.722 7.301 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.459 5.183 7.900 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -7.227 8.414 7.005 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.140 8.620 8.382 1.00 0.00 H new