USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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 42 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 45 ASN : amide:sc= -0.992 K(o=-0.99,f=-6.9!) USER MOD Set 2.1: A 28 SER OG : rot -80:sc= 1.08 USER MOD Set 2.2: A 30 HIS : no HE2:sc= -5.74 K(o=-4.7,f=-14!) USER MOD Set 3.1: A 21 THR OG1 : rot -70:sc= 0.263 USER MOD Set 3.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 168:sc= -0.0279 (180deg=-0.202) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0275 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 177:sc= -0.0282 (180deg=-0.0637) USER MOD Single : A 20 THR OG1 : rot 108:sc= 1.22 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 55:sc= -0.456! USER MOD Single : A 26 SER OG : rot -59:sc= 0.16 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -12.754 -7.314 10.034 1.00 0.00 N ATOM 2 CA ALA A 1 -13.913 -6.780 9.273 1.00 0.00 C ATOM 3 C ALA A 1 -13.684 -5.326 8.875 1.00 0.00 C ATOM 4 O ALA A 1 -14.629 -4.545 8.768 1.00 0.00 O ATOM 5 CB ALA A 1 -15.186 -6.907 10.095 1.00 0.00 C ATOM 0 H1 ALA A 1 -13.012 -8.225 10.465 1.00 0.00 H new ATOM 0 H2 ALA A 1 -11.949 -7.451 9.390 1.00 0.00 H new ATOM 0 H3 ALA A 1 -12.489 -6.640 10.781 1.00 0.00 H new ATOM 0 HA ALA A 1 -14.020 -7.368 8.361 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -16.028 -6.512 9.526 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -15.366 -7.957 10.327 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -15.078 -6.343 11.022 1.00 0.00 H new ATOM 13 N MET A 2 -12.423 -4.969 8.657 1.00 0.00 N ATOM 14 CA MET A 2 -12.069 -3.608 8.271 1.00 0.00 C ATOM 15 C MET A 2 -12.662 -3.258 6.909 1.00 0.00 C ATOM 16 O MET A 2 -13.300 -4.091 6.266 1.00 0.00 O ATOM 17 CB MET A 2 -10.549 -3.444 8.235 1.00 0.00 C ATOM 18 CG MET A 2 -9.844 -4.044 9.441 1.00 0.00 C ATOM 19 SD MET A 2 -8.354 -3.137 9.897 1.00 0.00 S ATOM 20 CE MET A 2 -9.039 -1.881 10.975 1.00 0.00 C ATOM 0 H MET A 2 -11.629 -5.603 8.741 1.00 0.00 H new ATOM 0 HA MET A 2 -12.483 -2.927 9.014 1.00 0.00 H new ATOM 0 HB2 MET A 2 -10.163 -3.911 7.329 1.00 0.00 H new ATOM 0 HB3 MET A 2 -10.308 -2.383 8.174 1.00 0.00 H new ATOM 0 HG2 MET A 2 -10.530 -4.058 10.288 1.00 0.00 H new ATOM 0 HG3 MET A 2 -9.582 -5.080 9.226 1.00 0.00 H new ATOM 0 HE1 MET A 2 -8.238 -1.238 11.340 1.00 0.00 H new ATOM 0 HE2 MET A 2 -9.762 -1.282 10.422 1.00 0.00 H new ATOM 0 HE3 MET A 2 -9.535 -2.358 11.821 1.00 0.00 H new ATOM 30 N ASP A 3 -12.445 -2.020 6.476 1.00 0.00 N ATOM 31 CA ASP A 3 -12.958 -1.560 5.191 1.00 0.00 C ATOM 32 C ASP A 3 -11.844 -1.501 4.151 1.00 0.00 C ATOM 33 O ASP A 3 -11.320 -0.430 3.847 1.00 0.00 O ATOM 34 CB ASP A 3 -13.605 -0.182 5.341 1.00 0.00 C ATOM 35 CG ASP A 3 -15.064 -0.270 5.744 1.00 0.00 C ATOM 36 OD1 ASP A 3 -15.472 0.473 6.662 1.00 0.00 O ATOM 37 OD2 ASP A 3 -15.799 -1.080 5.141 1.00 0.00 O ATOM 0 H ASP A 3 -11.918 -1.318 6.996 1.00 0.00 H new ATOM 0 HA ASP A 3 -13.710 -2.272 4.852 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -13.059 0.394 6.088 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -13.523 0.360 4.399 1.00 0.00 H new ATOM 42 N CYS A 4 -11.486 -2.661 3.608 1.00 0.00 N ATOM 43 CA CYS A 4 -10.434 -2.742 2.601 1.00 0.00 C ATOM 44 C CYS A 4 -10.751 -1.866 1.397 1.00 0.00 C ATOM 45 O CYS A 4 -11.912 -1.690 1.029 1.00 0.00 O ATOM 46 CB CYS A 4 -10.236 -4.182 2.146 1.00 0.00 C ATOM 47 SG CYS A 4 -11.776 -5.083 1.777 1.00 0.00 S ATOM 0 H CYS A 4 -11.909 -3.557 3.849 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.514 -2.380 3.060 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.608 -4.184 1.255 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.692 -4.722 2.921 1.00 0.00 H new ATOM 52 N THR A 5 -9.706 -1.329 0.782 1.00 0.00 N ATOM 53 CA THR A 5 -9.858 -0.478 -0.389 1.00 0.00 C ATOM 54 C THR A 5 -9.189 -1.118 -1.601 1.00 0.00 C ATOM 55 O THR A 5 -7.973 -1.022 -1.771 1.00 0.00 O ATOM 56 CB THR A 5 -9.253 0.899 -0.125 1.00 0.00 C ATOM 57 OG1 THR A 5 -9.867 1.510 0.996 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.386 1.849 -1.297 1.00 0.00 C ATOM 0 H THR A 5 -8.740 -1.469 1.077 1.00 0.00 H new ATOM 0 HA THR A 5 -10.922 -0.362 -0.596 1.00 0.00 H new ATOM 0 HB THR A 5 -8.193 0.718 0.055 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.465 2.390 1.150 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.935 2.808 -1.041 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.878 1.429 -2.165 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.441 1.994 -1.530 1.00 0.00 H new ATOM 66 N THR A 6 -9.988 -1.777 -2.436 1.00 0.00 N ATOM 67 CA THR A 6 -9.473 -2.443 -3.631 1.00 0.00 C ATOM 68 C THR A 6 -8.505 -1.542 -4.394 1.00 0.00 C ATOM 69 O THR A 6 -8.921 -0.704 -5.194 1.00 0.00 O ATOM 70 CB THR A 6 -10.628 -2.858 -4.544 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.716 -1.960 -4.416 1.00 0.00 O ATOM 72 CG2 THR A 6 -11.145 -4.251 -4.258 1.00 0.00 C ATOM 0 H THR A 6 -10.996 -1.865 -2.308 1.00 0.00 H new ATOM 0 HA THR A 6 -8.930 -3.332 -3.311 1.00 0.00 H new ATOM 0 HB THR A 6 -10.219 -2.840 -5.554 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.444 -2.241 -5.009 1.00 0.00 H new ATOM 0 HG21 THR A 6 -11.963 -4.483 -4.940 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.341 -4.973 -4.397 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.504 -4.302 -3.230 1.00 0.00 H new ATOM 80 N GLY A 7 -7.213 -1.720 -4.136 1.00 0.00 N ATOM 81 CA GLY A 7 -6.208 -0.916 -4.803 1.00 0.00 C ATOM 82 C GLY A 7 -4.823 -1.535 -4.735 1.00 0.00 C ATOM 83 O GLY A 7 -4.689 -2.743 -4.542 1.00 0.00 O ATOM 0 H GLY A 7 -6.845 -2.406 -3.477 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.490 -0.781 -5.847 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.181 0.075 -4.350 1.00 0.00 H new ATOM 87 N PRO A 8 -3.766 -0.721 -4.896 1.00 0.00 N ATOM 88 CA PRO A 8 -2.381 -1.204 -4.857 1.00 0.00 C ATOM 89 C PRO A 8 -1.952 -1.661 -3.462 1.00 0.00 C ATOM 90 O PRO A 8 -1.470 -2.781 -3.291 1.00 0.00 O ATOM 91 CB PRO A 8 -1.563 0.013 -5.303 1.00 0.00 C ATOM 92 CG PRO A 8 -2.420 1.191 -4.989 1.00 0.00 C ATOM 93 CD PRO A 8 -3.843 0.731 -5.138 1.00 0.00 C ATOM 0 HA PRO A 8 -2.243 -2.081 -5.489 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.612 0.065 -4.773 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.333 -0.035 -6.367 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.232 1.550 -3.977 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -2.206 2.018 -5.666 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.500 1.223 -4.421 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.234 0.952 -6.131 1.00 0.00 H new ATOM 101 N CYS A 9 -2.125 -0.794 -2.467 1.00 0.00 N ATOM 102 CA CYS A 9 -1.749 -1.123 -1.093 1.00 0.00 C ATOM 103 C CYS A 9 -2.539 -2.325 -0.584 1.00 0.00 C ATOM 104 O CYS A 9 -2.056 -3.092 0.248 1.00 0.00 O ATOM 105 CB CYS A 9 -1.980 0.077 -0.169 1.00 0.00 C ATOM 106 SG CYS A 9 -0.453 0.788 0.531 1.00 0.00 S ATOM 0 H CYS A 9 -2.522 0.138 -2.585 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.689 -1.376 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.507 0.853 -0.725 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.633 -0.229 0.649 1.00 0.00 H new ATOM 111 N CYS A 10 -3.759 -2.480 -1.084 1.00 0.00 N ATOM 112 CA CYS A 10 -4.616 -3.586 -0.674 1.00 0.00 C ATOM 113 C CYS A 10 -4.285 -4.855 -1.451 1.00 0.00 C ATOM 114 O CYS A 10 -4.094 -4.818 -2.667 1.00 0.00 O ATOM 115 CB CYS A 10 -6.085 -3.219 -0.881 1.00 0.00 C ATOM 116 SG CYS A 10 -7.133 -3.509 0.580 1.00 0.00 S ATOM 0 H CYS A 10 -4.177 -1.855 -1.773 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.437 -3.776 0.384 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.150 -2.167 -1.160 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -6.479 -3.796 -1.718 1.00 0.00 H new ATOM 121 N ARG A 11 -4.229 -5.977 -0.743 1.00 0.00 N ATOM 122 CA ARG A 11 -3.933 -7.259 -1.369 1.00 0.00 C ATOM 123 C ARG A 11 -5.223 -7.989 -1.721 1.00 0.00 C ATOM 124 O ARG A 11 -5.581 -8.110 -2.892 1.00 0.00 O ATOM 125 CB ARG A 11 -3.077 -8.122 -0.439 1.00 0.00 C ATOM 126 CG ARG A 11 -2.714 -9.476 -1.027 1.00 0.00 C ATOM 127 CD ARG A 11 -2.664 -10.553 0.044 1.00 0.00 C ATOM 128 NE ARG A 11 -1.560 -10.346 0.978 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.293 -10.651 0.707 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.035 -11.175 -0.467 1.00 0.00 N ATOM 131 NH2 ARG A 11 0.650 -10.430 1.613 1.00 0.00 N ATOM 0 H ARG A 11 -4.385 -6.025 0.264 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.375 -7.073 -2.287 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.161 -7.583 -0.198 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.613 -8.274 0.498 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.445 -9.751 -1.787 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.746 -9.410 -1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.606 -10.563 0.593 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.561 -11.530 -0.429 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.772 -9.944 1.891 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.686 -11.346 -1.168 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.008 -11.406 -0.668 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.404 -10.027 2.517 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.621 -10.664 1.406 1.00 0.00 H new ATOM 145 N GLN A 12 -5.919 -8.467 -0.697 1.00 0.00 N ATOM 146 CA GLN A 12 -7.175 -9.179 -0.891 1.00 0.00 C ATOM 147 C GLN A 12 -8.325 -8.459 -0.189 1.00 0.00 C ATOM 148 O GLN A 12 -9.480 -8.587 -0.592 1.00 0.00 O ATOM 149 CB GLN A 12 -7.060 -10.611 -0.365 1.00 0.00 C ATOM 150 CG GLN A 12 -6.288 -11.538 -1.290 1.00 0.00 C ATOM 151 CD GLN A 12 -6.887 -12.929 -1.355 1.00 0.00 C ATOM 152 OE1 GLN A 12 -7.885 -13.157 -2.039 1.00 0.00 O ATOM 153 NE2 GLN A 12 -6.279 -13.869 -0.640 1.00 0.00 N ATOM 0 H GLN A 12 -5.634 -8.374 0.278 1.00 0.00 H new ATOM 0 HA GLN A 12 -7.386 -9.206 -1.960 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -6.571 -10.593 0.609 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -8.061 -11.015 -0.212 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.265 -11.109 -2.292 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.255 -11.607 -0.949 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.454 -13.636 -0.087 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.637 -14.824 -0.644 1.00 0.00 H new ATOM 162 N CYS A 13 -7.992 -7.699 0.859 1.00 0.00 N ATOM 163 CA CYS A 13 -8.969 -6.942 1.636 1.00 0.00 C ATOM 164 C CYS A 13 -8.372 -6.576 2.994 1.00 0.00 C ATOM 165 O CYS A 13 -8.999 -6.768 4.036 1.00 0.00 O ATOM 166 CB CYS A 13 -10.273 -7.732 1.835 1.00 0.00 C ATOM 167 SG CYS A 13 -11.557 -6.839 2.776 1.00 0.00 S ATOM 0 H CYS A 13 -7.033 -7.594 1.191 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.211 -6.036 1.081 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.675 -7.999 0.858 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -10.044 -8.665 2.351 1.00 0.00 H new ATOM 172 N LYS A 14 -7.151 -6.052 2.974 1.00 0.00 N ATOM 173 CA LYS A 14 -6.469 -5.663 4.202 1.00 0.00 C ATOM 174 C LYS A 14 -5.247 -4.803 3.900 1.00 0.00 C ATOM 175 O LYS A 14 -4.392 -5.178 3.098 1.00 0.00 O ATOM 176 CB LYS A 14 -6.051 -6.905 4.992 1.00 0.00 C ATOM 177 CG LYS A 14 -6.131 -6.723 6.499 1.00 0.00 C ATOM 178 CD LYS A 14 -6.510 -8.019 7.197 1.00 0.00 C ATOM 179 CE LYS A 14 -7.984 -8.341 7.012 1.00 0.00 C ATOM 180 NZ LYS A 14 -8.304 -9.737 7.419 1.00 0.00 N ATOM 0 H LYS A 14 -6.615 -5.887 2.122 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.163 -5.074 4.802 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.687 -7.741 4.701 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.030 -7.171 4.720 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.170 -6.373 6.876 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.865 -5.953 6.735 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.906 -8.836 6.803 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.284 -7.940 8.260 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.584 -7.645 7.599 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.259 -8.196 5.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.319 -9.916 7.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.751 -10.402 6.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -8.066 -9.869 8.423 1.00 0.00 H new ATOM 194 N LEU A 15 -5.171 -3.646 4.552 1.00 0.00 N ATOM 195 CA LEU A 15 -4.052 -2.724 4.361 1.00 0.00 C ATOM 196 C LEU A 15 -2.720 -3.462 4.439 1.00 0.00 C ATOM 197 O LEU A 15 -2.371 -4.019 5.480 1.00 0.00 O ATOM 198 CB LEU A 15 -4.070 -1.603 5.412 1.00 0.00 C ATOM 199 CG LEU A 15 -5.444 -1.243 5.985 1.00 0.00 C ATOM 200 CD1 LEU A 15 -5.329 -0.062 6.937 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.426 -0.936 4.866 1.00 0.00 C ATOM 0 H LEU A 15 -5.872 -3.323 5.219 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.163 -2.283 3.370 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.419 -1.894 6.237 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.638 -0.707 4.966 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.821 -2.100 6.544 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.314 0.181 7.336 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.659 -0.320 7.757 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.931 0.800 6.401 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.396 -0.683 5.293 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.057 -0.095 4.279 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.530 -1.810 4.223 1.00 0.00 H new ATOM 213 N LYS A 16 -1.975 -3.462 3.337 1.00 0.00 N ATOM 214 CA LYS A 16 -0.679 -4.133 3.299 1.00 0.00 C ATOM 215 C LYS A 16 0.183 -3.707 4.487 1.00 0.00 C ATOM 216 O LYS A 16 0.138 -2.553 4.911 1.00 0.00 O ATOM 217 CB LYS A 16 0.048 -3.820 1.989 1.00 0.00 C ATOM 218 CG LYS A 16 -0.128 -4.892 0.925 1.00 0.00 C ATOM 219 CD LYS A 16 0.378 -4.421 -0.429 1.00 0.00 C ATOM 220 CE LYS A 16 -0.246 -5.216 -1.564 1.00 0.00 C ATOM 221 NZ LYS A 16 0.134 -6.654 -1.510 1.00 0.00 N ATOM 0 H LYS A 16 -2.244 -3.008 2.464 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.851 -5.208 3.359 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.316 -2.869 1.599 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.111 -3.694 2.194 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.409 -5.793 1.222 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.182 -5.160 0.848 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.149 -3.363 -0.556 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.463 -4.520 -0.468 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -1.331 -5.125 -1.517 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.068 -4.793 -2.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.352 -7.170 -2.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.163 -6.746 -1.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.143 -7.052 -0.590 1.00 0.00 H new ATOM 235 N PRO A 17 0.979 -4.635 5.044 1.00 0.00 N ATOM 236 CA PRO A 17 1.847 -4.345 6.189 1.00 0.00 C ATOM 237 C PRO A 17 2.754 -3.145 5.940 1.00 0.00 C ATOM 238 O PRO A 17 3.508 -3.117 4.967 1.00 0.00 O ATOM 239 CB PRO A 17 2.685 -5.623 6.352 1.00 0.00 C ATOM 240 CG PRO A 17 2.464 -6.412 5.104 1.00 0.00 C ATOM 241 CD PRO A 17 1.100 -6.032 4.609 1.00 0.00 C ATOM 0 HA PRO A 17 1.267 -4.089 7.076 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.741 -5.385 6.483 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.373 -6.186 7.232 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.226 -6.185 4.359 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.522 -7.482 5.304 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.021 -6.128 3.526 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.322 -6.660 5.042 1.00 0.00 H new ATOM 249 N ALA A 18 2.676 -2.154 6.828 1.00 0.00 N ATOM 250 CA ALA A 18 3.493 -0.948 6.710 1.00 0.00 C ATOM 251 C ALA A 18 4.939 -1.292 6.365 1.00 0.00 C ATOM 252 O ALA A 18 5.381 -2.424 6.564 1.00 0.00 O ATOM 253 CB ALA A 18 3.437 -0.146 8.001 1.00 0.00 C ATOM 0 H ALA A 18 2.055 -2.163 7.637 1.00 0.00 H new ATOM 0 HA ALA A 18 3.087 -0.344 5.898 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.050 0.750 7.900 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.406 0.141 8.207 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.815 -0.753 8.823 1.00 0.00 H new ATOM 259 N GLY A 19 5.668 -0.315 5.839 1.00 0.00 N ATOM 260 CA GLY A 19 7.051 -0.545 5.470 1.00 0.00 C ATOM 261 C GLY A 19 7.186 -1.591 4.381 1.00 0.00 C ATOM 262 O GLY A 19 8.235 -2.219 4.238 1.00 0.00 O ATOM 0 H GLY A 19 5.327 0.630 5.662 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.495 0.391 5.130 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.612 -0.863 6.349 1.00 0.00 H new ATOM 266 N THR A 20 6.119 -1.776 3.608 1.00 0.00 N ATOM 267 CA THR A 20 6.117 -2.748 2.523 1.00 0.00 C ATOM 268 C THR A 20 5.747 -2.077 1.207 1.00 0.00 C ATOM 269 O THR A 20 4.719 -1.407 1.109 1.00 0.00 O ATOM 270 CB THR A 20 5.137 -3.883 2.825 1.00 0.00 C ATOM 271 OG1 THR A 20 5.413 -4.461 4.089 1.00 0.00 O ATOM 272 CG2 THR A 20 5.169 -4.992 1.797 1.00 0.00 C ATOM 0 H THR A 20 5.244 -1.263 3.715 1.00 0.00 H new ATOM 0 HA THR A 20 7.121 -3.164 2.434 1.00 0.00 H new ATOM 0 HB THR A 20 4.149 -3.423 2.808 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.715 -4.203 4.726 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.450 -5.764 2.072 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.911 -4.588 0.818 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.169 -5.424 1.759 1.00 0.00 H new ATOM 280 N THR A 21 6.592 -2.254 0.198 1.00 0.00 N ATOM 281 CA THR A 21 6.354 -1.658 -1.112 1.00 0.00 C ATOM 282 C THR A 21 4.958 -1.992 -1.627 1.00 0.00 C ATOM 283 O THR A 21 4.654 -3.147 -1.924 1.00 0.00 O ATOM 284 CB THR A 21 7.410 -2.130 -2.114 1.00 0.00 C ATOM 285 OG1 THR A 21 8.360 -2.974 -1.487 1.00 0.00 O ATOM 286 CG2 THR A 21 8.164 -0.988 -2.755 1.00 0.00 C ATOM 0 H THR A 21 7.448 -2.805 0.261 1.00 0.00 H new ATOM 0 HA THR A 21 6.426 -0.576 -1.003 1.00 0.00 H new ATOM 0 HB THR A 21 6.860 -2.668 -2.886 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.918 -2.444 -0.881 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.899 -1.385 -3.456 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.465 -0.344 -3.289 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.673 -0.410 -1.984 1.00 0.00 H new ATOM 294 N CYS A 22 4.113 -0.971 -1.731 1.00 0.00 N ATOM 295 CA CYS A 22 2.750 -1.156 -2.212 1.00 0.00 C ATOM 296 C CYS A 22 2.641 -0.813 -3.691 1.00 0.00 C ATOM 297 O CYS A 22 1.564 -0.470 -4.178 1.00 0.00 O ATOM 298 CB CYS A 22 1.775 -0.291 -1.412 1.00 0.00 C ATOM 299 SG CYS A 22 2.241 1.469 -1.309 1.00 0.00 S ATOM 0 H CYS A 22 4.349 -0.009 -1.489 1.00 0.00 H new ATOM 0 HA CYS A 22 2.491 -2.206 -2.076 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.786 -0.367 -1.864 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.696 -0.693 -0.402 1.00 0.00 H new ATOM 304 N TRP A 23 3.757 -0.904 -4.407 1.00 0.00 N ATOM 305 CA TRP A 23 3.762 -0.596 -5.828 1.00 0.00 C ATOM 306 C TRP A 23 5.041 -1.074 -6.504 1.00 0.00 C ATOM 307 O TRP A 23 5.031 -2.053 -7.250 1.00 0.00 O ATOM 308 CB TRP A 23 3.585 0.908 -6.043 1.00 0.00 C ATOM 309 CG TRP A 23 2.702 1.236 -7.205 1.00 0.00 C ATOM 310 CD1 TRP A 23 2.250 0.369 -8.154 1.00 0.00 C ATOM 311 CD2 TRP A 23 2.166 2.518 -7.543 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.466 1.033 -9.065 1.00 0.00 N ATOM 313 CE2 TRP A 23 1.398 2.353 -8.710 1.00 0.00 C ATOM 314 CE3 TRP A 23 2.260 3.789 -6.973 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.729 3.410 -9.316 1.00 0.00 C ATOM 316 CZ3 TRP A 23 1.596 4.839 -7.577 1.00 0.00 C ATOM 317 CH2 TRP A 23 0.839 4.644 -8.737 1.00 0.00 C ATOM 0 H TRP A 23 4.661 -1.186 -4.028 1.00 0.00 H new ATOM 0 HA TRP A 23 2.926 -1.127 -6.284 1.00 0.00 H new ATOM 0 HB2 TRP A 23 3.166 1.351 -5.140 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.563 1.364 -6.198 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.476 -0.687 -8.185 1.00 0.00 H new ATOM 0 HE1 TRP A 23 1.009 0.612 -9.874 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.841 3.948 -6.077 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.144 3.262 -10.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 1.662 5.827 -7.146 1.00 0.00 H new ATOM 0 HH2 TRP A 23 0.331 5.485 -9.185 1.00 0.00 H new ATOM 328 N LYS A 24 6.136 -0.373 -6.248 1.00 0.00 N ATOM 329 CA LYS A 24 7.420 -0.723 -6.844 1.00 0.00 C ATOM 330 C LYS A 24 7.341 -0.651 -8.367 1.00 0.00 C ATOM 331 O LYS A 24 8.059 -1.362 -9.070 1.00 0.00 O ATOM 332 CB LYS A 24 7.845 -2.125 -6.407 1.00 0.00 C ATOM 333 CG LYS A 24 9.239 -2.512 -6.874 1.00 0.00 C ATOM 334 CD LYS A 24 9.858 -3.564 -5.969 1.00 0.00 C ATOM 335 CE LYS A 24 11.348 -3.329 -5.779 1.00 0.00 C ATOM 336 NZ LYS A 24 11.954 -4.323 -4.851 1.00 0.00 N ATOM 0 H LYS A 24 6.163 0.440 -5.633 1.00 0.00 H new ATOM 0 HA LYS A 24 8.165 -0.006 -6.499 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.806 -2.185 -5.319 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.128 -2.850 -6.792 1.00 0.00 H new ATOM 0 HG2 LYS A 24 9.189 -2.892 -7.894 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.876 -1.628 -6.894 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.360 -3.550 -5.000 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.696 -4.554 -6.396 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.850 -3.382 -6.745 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.510 -2.324 -5.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.970 -4.128 -4.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.493 -4.256 -3.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.822 -5.281 -5.234 1.00 0.00 H new ATOM 350 N THR A 25 6.461 0.214 -8.868 1.00 0.00 N ATOM 351 CA THR A 25 6.280 0.385 -10.307 1.00 0.00 C ATOM 352 C THR A 25 7.611 0.686 -10.992 1.00 0.00 C ATOM 353 O THR A 25 8.544 1.185 -10.363 1.00 0.00 O ATOM 354 CB THR A 25 5.277 1.512 -10.579 1.00 0.00 C ATOM 355 OG1 THR A 25 4.015 1.201 -10.019 1.00 0.00 O ATOM 356 CG2 THR A 25 5.064 1.793 -12.050 1.00 0.00 C ATOM 0 H THR A 25 5.861 0.809 -8.296 1.00 0.00 H new ATOM 0 HA THR A 25 5.890 -0.546 -10.718 1.00 0.00 H new ATOM 0 HB THR A 25 5.713 2.399 -10.119 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.119 1.011 -9.063 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.342 2.602 -12.165 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.011 2.084 -12.506 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.686 0.896 -12.541 1.00 0.00 H new ATOM 364 N SER A 26 7.693 0.381 -12.284 1.00 0.00 N ATOM 365 CA SER A 26 8.911 0.620 -13.053 1.00 0.00 C ATOM 366 C SER A 26 9.041 2.097 -13.421 1.00 0.00 C ATOM 367 O SER A 26 9.178 2.446 -14.594 1.00 0.00 O ATOM 368 CB SER A 26 8.916 -0.239 -14.319 1.00 0.00 C ATOM 369 OG SER A 26 10.173 -0.178 -14.972 1.00 0.00 O ATOM 0 H SER A 26 6.930 -0.032 -12.821 1.00 0.00 H new ATOM 0 HA SER A 26 9.764 0.344 -12.433 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.686 -1.273 -14.062 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.134 0.102 -14.997 1.00 0.00 H new ATOM 0 HG SER A 26 10.371 0.751 -15.215 1.00 0.00 H new ATOM 375 N VAL A 27 8.998 2.954 -12.405 1.00 0.00 N ATOM 376 CA VAL A 27 9.108 4.398 -12.593 1.00 0.00 C ATOM 377 C VAL A 27 8.783 5.125 -11.293 1.00 0.00 C ATOM 378 O VAL A 27 9.344 6.180 -10.999 1.00 0.00 O ATOM 379 CB VAL A 27 8.163 4.912 -13.701 1.00 0.00 C ATOM 380 CG1 VAL A 27 6.714 4.594 -13.362 1.00 0.00 C ATOM 381 CG2 VAL A 27 8.351 6.408 -13.913 1.00 0.00 C ATOM 0 H VAL A 27 8.886 2.669 -11.432 1.00 0.00 H new ATOM 0 HA VAL A 27 10.135 4.602 -12.894 1.00 0.00 H new ATOM 0 HB VAL A 27 8.415 4.401 -14.630 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.065 4.965 -14.155 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.591 3.515 -13.267 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.447 5.074 -12.421 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.677 6.752 -14.697 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.130 6.937 -12.986 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.381 6.607 -14.207 1.00 0.00 H new ATOM 391 N SER A 28 7.865 4.549 -10.522 1.00 0.00 N ATOM 392 CA SER A 28 7.452 5.134 -9.254 1.00 0.00 C ATOM 393 C SER A 28 7.280 4.057 -8.187 1.00 0.00 C ATOM 394 O SER A 28 6.283 3.334 -8.178 1.00 0.00 O ATOM 395 CB SER A 28 6.141 5.901 -9.434 1.00 0.00 C ATOM 396 OG SER A 28 6.031 6.952 -8.490 1.00 0.00 O ATOM 0 H SER A 28 7.393 3.675 -10.756 1.00 0.00 H new ATOM 0 HA SER A 28 8.231 5.822 -8.926 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.090 6.308 -10.444 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.299 5.218 -9.323 1.00 0.00 H new ATOM 0 HG SER A 28 5.733 6.589 -7.630 1.00 0.00 H new ATOM 402 N SER A 29 8.253 3.957 -7.288 1.00 0.00 N ATOM 403 CA SER A 29 8.203 2.972 -6.213 1.00 0.00 C ATOM 404 C SER A 29 7.709 3.616 -4.922 1.00 0.00 C ATOM 405 O SER A 29 8.204 4.665 -4.512 1.00 0.00 O ATOM 406 CB SER A 29 9.584 2.349 -5.994 1.00 0.00 C ATOM 407 OG SER A 29 9.625 1.612 -4.785 1.00 0.00 O ATOM 0 H SER A 29 9.086 4.546 -7.282 1.00 0.00 H new ATOM 0 HA SER A 29 7.505 2.186 -6.501 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.828 1.695 -6.831 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.341 3.133 -5.971 1.00 0.00 H new ATOM 0 HG SER A 29 10.517 1.223 -4.669 1.00 0.00 H new ATOM 413 N HIS A 30 6.720 2.989 -4.295 1.00 0.00 N ATOM 414 CA HIS A 30 6.146 3.512 -3.061 1.00 0.00 C ATOM 415 C HIS A 30 6.158 2.460 -1.954 1.00 0.00 C ATOM 416 O HIS A 30 6.733 1.383 -2.114 1.00 0.00 O ATOM 417 CB HIS A 30 4.718 3.989 -3.319 1.00 0.00 C ATOM 418 CG HIS A 30 4.600 4.898 -4.503 1.00 0.00 C ATOM 419 ND1 HIS A 30 3.928 6.101 -4.469 1.00 0.00 N ATOM 420 CD2 HIS A 30 5.072 4.771 -5.766 1.00 0.00 C ATOM 421 CE1 HIS A 30 3.992 6.673 -5.659 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.681 5.887 -6.463 1.00 0.00 N ATOM 0 H HIS A 30 6.299 2.119 -4.621 1.00 0.00 H new ATOM 0 HA HIS A 30 6.756 4.352 -2.729 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.075 3.122 -3.470 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.351 4.508 -2.434 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.455 6.489 -3.653 1.00 0.00 H new ATOM 0 HD2 HIS A 30 5.649 3.944 -6.153 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.554 7.623 -5.927 1.00 0.00 H new ATOM 431 N TYR A 31 5.523 2.782 -0.830 1.00 0.00 N ATOM 432 CA TYR A 31 5.464 1.867 0.306 1.00 0.00 C ATOM 433 C TYR A 31 4.176 2.060 1.104 1.00 0.00 C ATOM 434 O TYR A 31 3.710 3.185 1.286 1.00 0.00 O ATOM 435 CB TYR A 31 6.674 2.082 1.218 1.00 0.00 C ATOM 436 CG TYR A 31 7.859 1.210 0.873 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.042 -0.020 1.492 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.795 1.615 -0.070 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.124 -0.821 1.183 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.880 0.820 -0.386 1.00 0.00 C ATOM 441 CZ TYR A 31 10.040 -0.397 0.243 1.00 0.00 C ATOM 442 OH TYR A 31 11.119 -1.192 -0.068 1.00 0.00 O ATOM 0 H TYR A 31 5.042 3.669 -0.682 1.00 0.00 H new ATOM 0 HA TYR A 31 5.478 0.848 -0.082 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.976 3.128 1.165 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.379 1.888 2.249 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.326 -0.356 2.227 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.673 2.567 -0.565 1.00 0.00 H new ATOM 0 HE1 TYR A 31 9.252 -1.774 1.675 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.599 1.150 -1.121 1.00 0.00 H new ATOM 0 HH TYR A 31 11.667 -0.748 -0.749 1.00 0.00 H new ATOM 452 N CYS A 32 3.608 0.955 1.581 1.00 0.00 N ATOM 453 CA CYS A 32 2.378 1.003 2.364 1.00 0.00 C ATOM 454 C CYS A 32 2.671 1.437 3.796 1.00 0.00 C ATOM 455 O CYS A 32 3.728 1.123 4.345 1.00 0.00 O ATOM 456 CB CYS A 32 1.688 -0.364 2.359 1.00 0.00 C ATOM 457 SG CYS A 32 -0.130 -0.288 2.223 1.00 0.00 S ATOM 0 H CYS A 32 3.980 0.016 1.439 1.00 0.00 H new ATOM 0 HA CYS A 32 1.711 1.735 1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.078 -0.952 1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.950 -0.893 3.275 1.00 0.00 H new ATOM 462 N THR A 33 1.734 2.162 4.395 1.00 0.00 N ATOM 463 CA THR A 33 1.898 2.641 5.763 1.00 0.00 C ATOM 464 C THR A 33 1.135 1.761 6.751 1.00 0.00 C ATOM 465 O THR A 33 0.892 2.162 7.889 1.00 0.00 O ATOM 466 CB THR A 33 1.419 4.089 5.879 1.00 0.00 C ATOM 467 OG1 THR A 33 0.005 4.146 5.936 1.00 0.00 O ATOM 468 CG2 THR A 33 1.867 4.964 4.728 1.00 0.00 C ATOM 0 H THR A 33 0.854 2.431 3.956 1.00 0.00 H new ATOM 0 HA THR A 33 2.959 2.593 6.010 1.00 0.00 H new ATOM 0 HB THR A 33 1.868 4.468 6.797 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.282 5.080 6.012 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.493 5.977 4.874 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.956 4.982 4.687 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.475 4.564 3.793 1.00 0.00 H new ATOM 476 N GLY A 34 0.760 0.561 6.311 1.00 0.00 N ATOM 477 CA GLY A 34 0.029 -0.353 7.174 1.00 0.00 C ATOM 478 C GLY A 34 -1.133 0.313 7.889 1.00 0.00 C ATOM 479 O GLY A 34 -1.533 -0.117 8.971 1.00 0.00 O ATOM 0 H GLY A 34 0.949 0.206 5.374 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.346 -1.185 6.579 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.712 -0.772 7.913 1.00 0.00 H new ATOM 483 N ARG A 35 -1.676 1.364 7.282 1.00 0.00 N ATOM 484 CA ARG A 35 -2.798 2.089 7.868 1.00 0.00 C ATOM 485 C ARG A 35 -3.793 2.523 6.794 1.00 0.00 C ATOM 486 O ARG A 35 -4.608 3.419 7.016 1.00 0.00 O ATOM 487 CB ARG A 35 -2.296 3.312 8.637 1.00 0.00 C ATOM 488 CG ARG A 35 -3.094 3.609 9.896 1.00 0.00 C ATOM 489 CD ARG A 35 -2.672 2.709 11.047 1.00 0.00 C ATOM 490 NE ARG A 35 -2.691 3.413 12.327 1.00 0.00 N ATOM 491 CZ ARG A 35 -1.732 4.242 12.732 1.00 0.00 C ATOM 492 NH1 ARG A 35 -0.677 4.474 11.960 1.00 0.00 N ATOM 493 NH2 ARG A 35 -1.827 4.841 13.911 1.00 0.00 N ATOM 0 H ARG A 35 -1.358 1.732 6.386 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.309 1.417 8.558 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -1.251 3.157 8.907 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.330 4.182 7.981 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.955 4.653 10.179 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.157 3.472 9.696 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -3.338 1.848 11.097 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.669 2.326 10.859 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.486 3.260 12.947 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.599 4.016 11.052 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.055 5.110 12.275 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -2.635 4.666 14.508 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.092 5.476 14.221 1.00 0.00 H new ATOM 507 N SER A 36 -3.722 1.883 5.630 1.00 0.00 N ATOM 508 CA SER A 36 -4.617 2.204 4.525 1.00 0.00 C ATOM 509 C SER A 36 -4.360 1.281 3.339 1.00 0.00 C ATOM 510 O SER A 36 -3.269 0.729 3.197 1.00 0.00 O ATOM 511 CB SER A 36 -4.437 3.663 4.100 1.00 0.00 C ATOM 512 OG SER A 36 -5.666 4.227 3.676 1.00 0.00 O ATOM 0 H SER A 36 -3.054 1.139 5.429 1.00 0.00 H new ATOM 0 HA SER A 36 -5.643 2.058 4.864 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.037 4.241 4.933 1.00 0.00 H new ATOM 0 HB3 SER A 36 -3.708 3.722 3.292 1.00 0.00 H new ATOM 0 HG SER A 36 -5.524 5.160 3.412 1.00 0.00 H new ATOM 518 N CYS A 37 -5.367 1.119 2.489 1.00 0.00 N ATOM 519 CA CYS A 37 -5.242 0.263 1.317 1.00 0.00 C ATOM 520 C CYS A 37 -5.018 1.097 0.057 1.00 0.00 C ATOM 521 O CYS A 37 -5.197 0.611 -1.060 1.00 0.00 O ATOM 522 CB CYS A 37 -6.494 -0.601 1.159 1.00 0.00 C ATOM 523 SG CYS A 37 -6.382 -2.231 1.965 1.00 0.00 S ATOM 0 H CYS A 37 -6.277 1.568 2.590 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.378 -0.386 1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.348 -0.063 1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.690 -0.746 0.097 1.00 0.00 H new ATOM 528 N GLU A 38 -4.626 2.355 0.245 1.00 0.00 N ATOM 529 CA GLU A 38 -4.379 3.255 -0.876 1.00 0.00 C ATOM 530 C GLU A 38 -2.907 3.651 -0.949 1.00 0.00 C ATOM 531 O GLU A 38 -2.477 4.607 -0.304 1.00 0.00 O ATOM 532 CB GLU A 38 -5.249 4.507 -0.751 1.00 0.00 C ATOM 533 CG GLU A 38 -6.741 4.216 -0.769 1.00 0.00 C ATOM 534 CD GLU A 38 -7.529 5.257 -1.541 1.00 0.00 C ATOM 535 OE1 GLU A 38 -7.574 5.165 -2.785 1.00 0.00 O ATOM 536 OE2 GLU A 38 -8.100 6.164 -0.900 1.00 0.00 O ATOM 0 H GLU A 38 -4.473 2.773 1.163 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.638 2.728 -1.794 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.999 5.022 0.177 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.010 5.188 -1.568 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.911 3.235 -1.212 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.111 4.171 0.255 1.00 0.00 H new ATOM 543 N CYS A 39 -2.141 2.909 -1.744 1.00 0.00 N ATOM 544 CA CYS A 39 -0.714 3.176 -1.913 1.00 0.00 C ATOM 545 C CYS A 39 -0.470 4.648 -2.251 1.00 0.00 C ATOM 546 O CYS A 39 -0.755 5.091 -3.364 1.00 0.00 O ATOM 547 CB CYS A 39 -0.144 2.282 -3.019 1.00 0.00 C ATOM 548 SG CYS A 39 1.675 2.243 -3.099 1.00 0.00 S ATOM 0 H CYS A 39 -2.485 2.115 -2.284 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.209 2.953 -0.973 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.510 1.266 -2.872 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.530 2.624 -3.979 1.00 0.00 H new ATOM 553 N PRO A 40 0.058 5.430 -1.290 1.00 0.00 N ATOM 554 CA PRO A 40 0.331 6.857 -1.493 1.00 0.00 C ATOM 555 C PRO A 40 1.039 7.137 -2.814 1.00 0.00 C ATOM 556 O PRO A 40 1.538 6.223 -3.470 1.00 0.00 O ATOM 557 CB PRO A 40 1.238 7.207 -0.315 1.00 0.00 C ATOM 558 CG PRO A 40 0.832 6.263 0.762 1.00 0.00 C ATOM 559 CD PRO A 40 0.426 4.988 0.071 1.00 0.00 C ATOM 0 HA PRO A 40 -0.585 7.445 -1.538 1.00 0.00 H new ATOM 0 HB2 PRO A 40 2.290 7.085 -0.574 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.104 8.244 -0.005 1.00 0.00 H new ATOM 0 HG2 PRO A 40 1.655 6.086 1.455 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.006 6.670 1.345 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.242 4.266 0.051 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -0.412 4.508 0.576 1.00 0.00 H new ATOM 567 N SER A 41 1.076 8.409 -3.199 1.00 0.00 N ATOM 568 CA SER A 41 1.721 8.813 -4.443 1.00 0.00 C ATOM 569 C SER A 41 3.131 9.335 -4.183 1.00 0.00 C ATOM 570 O SER A 41 3.631 10.189 -4.914 1.00 0.00 O ATOM 571 CB SER A 41 0.889 9.888 -5.147 1.00 0.00 C ATOM 572 OG SER A 41 -0.404 9.405 -5.467 1.00 0.00 O ATOM 0 H SER A 41 0.667 9.177 -2.667 1.00 0.00 H new ATOM 0 HA SER A 41 1.791 7.936 -5.087 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.804 10.765 -4.505 1.00 0.00 H new ATOM 0 HB3 SER A 41 1.397 10.207 -6.057 1.00 0.00 H new ATOM 0 HG SER A 41 -0.916 10.111 -5.914 1.00 0.00 H new ATOM 578 N TYR A 42 3.767 8.814 -3.138 1.00 0.00 N ATOM 579 CA TYR A 42 5.120 9.227 -2.785 1.00 0.00 C ATOM 580 C TYR A 42 5.977 8.018 -2.416 1.00 0.00 C ATOM 581 O TYR A 42 5.478 7.039 -1.861 1.00 0.00 O ATOM 582 CB TYR A 42 5.086 10.221 -1.622 1.00 0.00 C ATOM 583 CG TYR A 42 4.617 9.616 -0.317 1.00 0.00 C ATOM 584 CD1 TYR A 42 3.324 9.831 0.145 1.00 0.00 C ATOM 585 CD2 TYR A 42 5.467 8.831 0.451 1.00 0.00 C ATOM 586 CE1 TYR A 42 2.893 9.280 1.337 1.00 0.00 C ATOM 587 CE2 TYR A 42 5.043 8.276 1.643 1.00 0.00 C ATOM 588 CZ TYR A 42 3.755 8.504 2.082 1.00 0.00 C ATOM 589 OH TYR A 42 3.329 7.953 3.269 1.00 0.00 O ATOM 0 H TYR A 42 3.367 8.106 -2.522 1.00 0.00 H new ATOM 0 HA TYR A 42 5.565 9.713 -3.653 1.00 0.00 H new ATOM 0 HB2 TYR A 42 6.084 10.636 -1.482 1.00 0.00 H new ATOM 0 HB3 TYR A 42 4.429 11.051 -1.884 1.00 0.00 H new ATOM 0 HD1 TYR A 42 2.646 10.438 -0.436 1.00 0.00 H new ATOM 0 HD2 TYR A 42 6.476 8.651 0.111 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.885 9.457 1.683 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.716 7.667 2.228 1.00 0.00 H new ATOM 0 HH TYR A 42 4.058 7.434 3.669 1.00 0.00 H new ATOM 599 N PRO A 43 7.286 8.070 -2.721 1.00 0.00 N ATOM 600 CA PRO A 43 8.210 6.973 -2.418 1.00 0.00 C ATOM 601 C PRO A 43 8.526 6.876 -0.930 1.00 0.00 C ATOM 602 O PRO A 43 8.557 7.884 -0.224 1.00 0.00 O ATOM 603 CB PRO A 43 9.465 7.344 -3.209 1.00 0.00 C ATOM 604 CG PRO A 43 9.422 8.830 -3.303 1.00 0.00 C ATOM 605 CD PRO A 43 7.966 9.199 -3.384 1.00 0.00 C ATOM 0 HA PRO A 43 7.793 6.001 -2.682 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.368 7.005 -2.702 1.00 0.00 H new ATOM 0 HB3 PRO A 43 9.462 6.884 -4.197 1.00 0.00 H new ATOM 0 HG2 PRO A 43 9.893 9.290 -2.434 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.963 9.181 -4.182 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.763 10.143 -2.878 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.638 9.314 -4.417 1.00 0.00 H new ATOM 613 N GLY A 44 8.759 5.655 -0.459 1.00 0.00 N ATOM 614 CA GLY A 44 9.070 5.448 0.943 1.00 0.00 C ATOM 615 C GLY A 44 7.865 5.653 1.841 1.00 0.00 C ATOM 616 O GLY A 44 6.724 5.578 1.386 1.00 0.00 O ATOM 0 H GLY A 44 8.738 4.806 -1.023 1.00 0.00 H new ATOM 0 HA2 GLY A 44 9.455 4.438 1.081 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.863 6.134 1.241 1.00 0.00 H new ATOM 620 N ASN A 45 8.120 5.912 3.119 1.00 0.00 N ATOM 621 CA ASN A 45 7.048 6.129 4.084 1.00 0.00 C ATOM 622 C ASN A 45 7.273 7.417 4.868 1.00 0.00 C ATOM 623 O ASN A 45 8.387 7.938 4.918 1.00 0.00 O ATOM 624 CB ASN A 45 6.952 4.943 5.045 1.00 0.00 C ATOM 625 CG ASN A 45 5.789 5.073 6.010 1.00 0.00 C ATOM 626 OD1 ASN A 45 4.796 5.739 5.717 1.00 0.00 O ATOM 627 ND2 ASN A 45 5.908 4.437 7.169 1.00 0.00 N ATOM 0 H ASN A 45 9.060 5.977 3.511 1.00 0.00 H new ATOM 0 HA ASN A 45 6.111 6.220 3.534 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.844 4.022 4.472 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.881 4.860 5.609 1.00 0.00 H new ATOM 0 HD21 ASN A 45 5.158 4.489 7.859 1.00 0.00 H new ATOM 0 HD22 ASN A 45 6.749 3.896 7.370 1.00 0.00 H new ATOM 634 N GLY A 46 6.208 7.926 5.479 1.00 0.00 N ATOM 635 CA GLY A 46 6.311 9.149 6.253 1.00 0.00 C ATOM 636 C GLY A 46 6.569 8.886 7.723 1.00 0.00 C ATOM 637 O GLY A 46 7.719 8.548 8.073 1.00 0.00 O ATOM 638 OXT GLY A 46 5.620 9.018 8.525 1.00 0.00 O ATOM 0 H GLY A 46 5.276 7.513 5.452 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.116 9.763 5.850 1.00 0.00 H new ATOM 0 HA3 GLY A 46 5.390 9.722 6.146 1.00 0.00 H new TER 642 GLY A 46