USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 438 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 38 CYS SG : rot 169:sc= 0.448 USER MOD Set 1.2: A 41 CYS SG : rot -130:sc= -6.59! USER MOD Set 1.3: A 59 CYS SG : rot 180:sc= -6.99! USER MOD Set 1.4: A 61 HIS : no HD1:sc= -2.65! C(o=-16!,f=-17!) USER MOD Set 2.1: A 26 SER OG : rot -49:sc= 0.197 USER MOD Set 2.2: A 27 ASN : amide:sc= -5.83! C(o=-5.7!,f=-7.3!) USER MOD Set 2.3: A 31 TYR OH : rot 180:sc= -0.0586 USER MOD Set 3.1: A 10 CYS SG : rot -179:sc= -0.605 USER MOD Set 3.2: A 13 CYS SG : rot -127:sc= -4.11! USER MOD Set 3.3: A 32 HIS : no HD1:sc= -2.88! C(o=-12!,f=-17!) USER MOD Set 3.4: A 35 CYS SG : rot 154:sc= -4.88! USER MOD Single : A 9 THR OG1 : rot 180:sc=-0.00594 USER MOD Single : A 14 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.315) USER MOD Single : A 22 LYS NZ :NH3+ -139:sc= 0.494 (180deg=-0.123) USER MOD Single : A 25 ASN : amide:sc= -0.511 X(o=-0.51,f=-0.34) USER MOD Single : A 34 GLN : amide:sc= -0.0747 X(o=-0.075,f=0) USER MOD Single : A 40 GLN :FLIP amide:sc= -1.37 F(o=-1.9,f=-1.4) USER MOD Single : A 43 GLN : amide:sc= -0.355 K(o=-0.35,f=-1.2) USER MOD Single : A 44 GLN : amide:sc= -0.361 X(o=-0.36,f=-0.44) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 175:sc= -1.04 (180deg=-1.11) USER MOD Single : A 58 TYR OH : rot 15:sc= -0.226 USER MOD Single : A 64 GLN : amide:sc= -0.856 X(o=-0.86,f=-0.9) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 8 3.405 -14.414 -8.300 1.00 0.00 N ATOM 93 CA ALA A 8 3.215 -13.103 -7.615 1.00 0.00 C ATOM 94 C ALA A 8 2.032 -12.364 -8.247 1.00 0.00 C ATOM 95 O ALA A 8 1.770 -12.492 -9.428 1.00 0.00 O ATOM 96 CB ALA A 8 4.486 -12.261 -7.768 1.00 0.00 C ATOM 0 HA ALA A 8 3.014 -13.270 -6.557 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.350 -11.302 -7.268 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.328 -12.788 -7.319 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.686 -12.093 -8.826 1.00 0.00 H new ATOM 102 N THR A 9 1.318 -11.595 -7.467 1.00 0.00 N ATOM 103 CA THR A 9 0.149 -10.846 -8.016 1.00 0.00 C ATOM 104 C THR A 9 0.335 -9.348 -7.761 1.00 0.00 C ATOM 105 O THR A 9 1.213 -8.938 -7.024 1.00 0.00 O ATOM 106 CB THR A 9 -1.136 -11.329 -7.334 1.00 0.00 C ATOM 107 OG1 THR A 9 -1.110 -10.963 -5.961 1.00 0.00 O ATOM 108 CG2 THR A 9 -1.248 -12.851 -7.456 1.00 0.00 C ATOM 0 H THR A 9 1.494 -11.453 -6.472 1.00 0.00 H new ATOM 0 HA THR A 9 0.076 -11.023 -9.089 1.00 0.00 H new ATOM 0 HB THR A 9 -1.996 -10.866 -7.819 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.932 -11.270 -5.525 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.163 -13.189 -6.970 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.272 -13.131 -8.509 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.388 -13.319 -6.976 1.00 0.00 H new ATOM 116 N CYS A 10 -0.479 -8.530 -8.374 1.00 0.00 N ATOM 117 CA CYS A 10 -0.353 -7.052 -8.189 1.00 0.00 C ATOM 118 C CYS A 10 -0.628 -6.670 -6.735 1.00 0.00 C ATOM 119 O CYS A 10 -1.277 -7.384 -6.000 1.00 0.00 O ATOM 120 CB CYS A 10 -1.339 -6.345 -9.112 1.00 0.00 C ATOM 121 SG CYS A 10 -1.004 -4.568 -9.125 1.00 0.00 S ATOM 0 H CYS A 10 -1.230 -8.823 -8.999 1.00 0.00 H new ATOM 0 HA CYS A 10 0.663 -6.745 -8.437 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.257 -6.747 -10.122 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.360 -6.529 -8.777 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.862 -3.970 -9.897 1.00 0.00 H new ATOM 126 N GLU A 11 -0.116 -5.550 -6.316 1.00 0.00 N ATOM 127 CA GLU A 11 -0.313 -5.106 -4.911 1.00 0.00 C ATOM 128 C GLU A 11 -1.669 -4.404 -4.753 1.00 0.00 C ATOM 129 O GLU A 11 -2.333 -4.544 -3.743 1.00 0.00 O ATOM 130 CB GLU A 11 0.810 -4.131 -4.553 1.00 0.00 C ATOM 131 CG GLU A 11 0.587 -3.568 -3.144 1.00 0.00 C ATOM 132 CD GLU A 11 0.542 -4.717 -2.131 1.00 0.00 C ATOM 133 OE1 GLU A 11 1.591 -5.266 -1.841 1.00 0.00 O ATOM 134 OE2 GLU A 11 -0.542 -5.027 -1.664 1.00 0.00 O ATOM 0 H GLU A 11 0.437 -4.916 -6.893 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.295 -5.972 -4.249 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.773 -4.639 -4.602 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.841 -3.317 -5.278 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.388 -2.875 -2.888 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.345 -3.004 -3.110 1.00 0.00 H new ATOM 141 N ARG A 12 -2.074 -3.634 -5.727 1.00 0.00 N ATOM 142 CA ARG A 12 -3.372 -2.902 -5.614 1.00 0.00 C ATOM 143 C ARG A 12 -4.498 -3.674 -6.304 1.00 0.00 C ATOM 144 O ARG A 12 -5.659 -3.497 -5.985 1.00 0.00 O ATOM 145 CB ARG A 12 -3.224 -1.526 -6.266 1.00 0.00 C ATOM 146 CG ARG A 12 -2.124 -0.744 -5.541 1.00 0.00 C ATOM 147 CD ARG A 12 -1.021 -0.361 -6.529 1.00 0.00 C ATOM 148 NE ARG A 12 0.294 -0.896 -6.050 1.00 0.00 N ATOM 149 CZ ARG A 12 0.689 -0.734 -4.811 1.00 0.00 C ATOM 150 NH1 ARG A 12 -0.027 -0.048 -3.964 1.00 0.00 N ATOM 151 NH2 ARG A 12 1.825 -1.243 -4.428 1.00 0.00 N ATOM 0 H ARG A 12 -1.563 -3.479 -6.596 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.626 -2.797 -4.559 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.975 -1.635 -7.322 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.167 -0.982 -6.216 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.543 0.153 -5.085 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.708 -1.347 -4.734 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.249 -0.761 -7.517 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.969 0.723 -6.629 1.00 0.00 H new ATOM 0 HE ARG A 12 0.896 -1.398 -6.703 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.908 0.371 -4.263 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.294 0.069 -3.003 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.400 -1.763 -5.091 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.140 -1.121 -3.465 1.00 0.00 H new ATOM 165 N CYS A 13 -4.178 -4.517 -7.248 1.00 0.00 N ATOM 166 CA CYS A 13 -5.248 -5.281 -7.955 1.00 0.00 C ATOM 167 C CYS A 13 -5.085 -6.783 -7.696 1.00 0.00 C ATOM 168 O CYS A 13 -5.990 -7.558 -7.940 1.00 0.00 O ATOM 169 CB CYS A 13 -5.158 -4.998 -9.458 1.00 0.00 C ATOM 170 SG CYS A 13 -4.249 -6.329 -10.277 1.00 0.00 S ATOM 0 H CYS A 13 -3.226 -4.710 -7.560 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.223 -4.968 -7.581 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.159 -4.914 -9.882 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.658 -4.045 -9.629 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.285 -5.823 -10.987 1.00 0.00 H new ATOM 175 N LYS A 14 -3.942 -7.200 -7.208 1.00 0.00 N ATOM 176 CA LYS A 14 -3.722 -8.654 -6.935 1.00 0.00 C ATOM 177 C LYS A 14 -3.969 -9.457 -8.212 1.00 0.00 C ATOM 178 O LYS A 14 -4.596 -10.498 -8.196 1.00 0.00 O ATOM 179 CB LYS A 14 -4.671 -9.122 -5.824 1.00 0.00 C ATOM 180 CG LYS A 14 -4.358 -8.363 -4.530 1.00 0.00 C ATOM 181 CD LYS A 14 -3.058 -8.901 -3.919 1.00 0.00 C ATOM 182 CE LYS A 14 -2.479 -7.871 -2.944 1.00 0.00 C ATOM 183 NZ LYS A 14 -3.521 -7.481 -1.951 1.00 0.00 N ATOM 0 H LYS A 14 -3.151 -6.595 -6.987 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.694 -8.811 -6.609 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.706 -8.949 -6.118 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.560 -10.195 -5.665 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.261 -7.297 -4.736 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.179 -8.477 -3.822 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.251 -9.840 -3.399 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.336 -9.115 -4.707 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.612 -8.288 -2.432 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.135 -6.992 -3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.067 -7.036 -1.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.182 -6.808 -2.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.041 -8.327 -1.643 1.00 0.00 H new ATOM 197 N GLY A 15 -3.463 -8.978 -9.319 1.00 0.00 N ATOM 198 CA GLY A 15 -3.647 -9.707 -10.604 1.00 0.00 C ATOM 199 C GLY A 15 -2.372 -10.486 -10.915 1.00 0.00 C ATOM 200 O GLY A 15 -1.300 -9.920 -11.018 1.00 0.00 O ATOM 0 H GLY A 15 -2.929 -8.111 -9.386 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.497 -10.386 -10.534 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.866 -9.005 -11.408 1.00 0.00 H new ATOM 204 N GLY A 16 -2.476 -11.781 -11.055 1.00 0.00 N ATOM 205 CA GLY A 16 -1.267 -12.602 -11.352 1.00 0.00 C ATOM 206 C GLY A 16 -0.549 -12.028 -12.572 1.00 0.00 C ATOM 207 O GLY A 16 -1.116 -11.916 -13.643 1.00 0.00 O ATOM 0 H GLY A 16 -3.347 -12.306 -10.976 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.598 -12.607 -10.492 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.554 -13.637 -11.539 1.00 0.00 H new ATOM 211 N PHE A 17 0.697 -11.661 -12.419 1.00 0.00 N ATOM 212 CA PHE A 17 1.455 -11.093 -13.571 1.00 0.00 C ATOM 213 C PHE A 17 2.862 -11.702 -13.628 1.00 0.00 C ATOM 214 O PHE A 17 3.188 -12.607 -12.884 1.00 0.00 O ATOM 215 CB PHE A 17 1.543 -9.560 -13.455 1.00 0.00 C ATOM 216 CG PHE A 17 1.856 -9.101 -12.038 1.00 0.00 C ATOM 217 CD1 PHE A 17 2.457 -9.963 -11.106 1.00 0.00 C ATOM 218 CD2 PHE A 17 1.558 -7.780 -11.666 1.00 0.00 C ATOM 219 CE1 PHE A 17 2.751 -9.504 -9.818 1.00 0.00 C ATOM 220 CE2 PHE A 17 1.858 -7.327 -10.381 1.00 0.00 C ATOM 221 CZ PHE A 17 2.453 -8.187 -9.457 1.00 0.00 C ATOM 0 H PHE A 17 1.221 -11.730 -11.547 1.00 0.00 H new ATOM 0 HA PHE A 17 0.926 -11.340 -14.491 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.314 -9.191 -14.132 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.599 -9.120 -13.776 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.692 -10.980 -11.384 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.095 -7.112 -12.377 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.209 -10.169 -9.101 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.629 -6.309 -10.101 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.683 -7.835 -8.462 1.00 0.00 H new ATOM 231 N ALA A 18 3.693 -11.215 -14.517 1.00 0.00 N ATOM 232 CA ALA A 18 5.075 -11.766 -14.637 1.00 0.00 C ATOM 233 C ALA A 18 5.883 -10.949 -15.661 1.00 0.00 C ATOM 234 O ALA A 18 6.947 -10.459 -15.339 1.00 0.00 O ATOM 235 CB ALA A 18 5.013 -13.234 -15.077 1.00 0.00 C ATOM 0 H ALA A 18 3.472 -10.459 -15.165 1.00 0.00 H new ATOM 0 HA ALA A 18 5.566 -11.702 -13.666 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.024 -13.631 -15.163 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.458 -13.812 -14.338 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.513 -13.304 -16.043 1.00 0.00 H new ATOM 241 N PRO A 19 5.365 -10.825 -16.870 1.00 0.00 N ATOM 242 CA PRO A 19 6.051 -10.067 -17.937 1.00 0.00 C ATOM 243 C PRO A 19 6.298 -8.621 -17.494 1.00 0.00 C ATOM 244 O PRO A 19 5.544 -8.064 -16.724 1.00 0.00 O ATOM 245 CB PRO A 19 5.091 -10.114 -19.136 1.00 0.00 C ATOM 246 CG PRO A 19 3.877 -10.989 -18.733 1.00 0.00 C ATOM 247 CD PRO A 19 4.072 -11.418 -17.270 1.00 0.00 C ATOM 0 HA PRO A 19 7.027 -10.488 -18.180 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.766 -9.109 -19.405 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.591 -10.532 -20.010 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.948 -10.430 -18.846 1.00 0.00 H new ATOM 0 HG3 PRO A 19 3.804 -11.863 -19.381 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.259 -11.056 -16.640 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.089 -12.504 -17.175 1.00 0.00 H new ATOM 255 N ALA A 20 7.356 -8.018 -17.974 1.00 0.00 N ATOM 256 CA ALA A 20 7.671 -6.610 -17.585 1.00 0.00 C ATOM 257 C ALA A 20 6.485 -5.694 -17.908 1.00 0.00 C ATOM 258 O ALA A 20 6.342 -4.628 -17.342 1.00 0.00 O ATOM 259 CB ALA A 20 8.903 -6.135 -18.358 1.00 0.00 C ATOM 0 H ALA A 20 8.019 -8.443 -18.622 1.00 0.00 H new ATOM 0 HA ALA A 20 7.868 -6.572 -16.514 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.136 -5.108 -18.076 1.00 0.00 H new ATOM 0 HB2 ALA A 20 9.751 -6.777 -18.121 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.701 -6.181 -19.428 1.00 0.00 H new ATOM 265 N GLU A 21 5.631 -6.105 -18.808 1.00 0.00 N ATOM 266 CA GLU A 21 4.452 -5.265 -19.161 1.00 0.00 C ATOM 267 C GLU A 21 3.439 -5.341 -18.026 1.00 0.00 C ATOM 268 O GLU A 21 2.783 -4.373 -17.697 1.00 0.00 O ATOM 269 CB GLU A 21 3.812 -5.790 -20.450 1.00 0.00 C ATOM 270 CG GLU A 21 4.887 -5.982 -21.525 1.00 0.00 C ATOM 271 CD GLU A 21 5.384 -7.430 -21.504 1.00 0.00 C ATOM 272 OE1 GLU A 21 4.712 -8.275 -22.072 1.00 0.00 O ATOM 273 OE2 GLU A 21 6.427 -7.672 -20.918 1.00 0.00 O ATOM 0 H GLU A 21 5.700 -6.988 -19.314 1.00 0.00 H new ATOM 0 HA GLU A 21 4.767 -4.233 -19.313 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.306 -6.736 -20.256 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.055 -5.090 -20.802 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.480 -5.741 -22.507 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.718 -5.299 -21.348 1.00 0.00 H new ATOM 280 N LYS A 22 3.313 -6.493 -17.422 1.00 0.00 N ATOM 281 CA LYS A 22 2.349 -6.650 -16.303 1.00 0.00 C ATOM 282 C LYS A 22 3.077 -6.453 -14.971 1.00 0.00 C ATOM 283 O LYS A 22 2.494 -6.037 -13.990 1.00 0.00 O ATOM 284 CB LYS A 22 1.738 -8.054 -16.349 1.00 0.00 C ATOM 285 CG LYS A 22 1.019 -8.265 -17.685 1.00 0.00 C ATOM 286 CD LYS A 22 0.333 -9.635 -17.687 1.00 0.00 C ATOM 287 CE LYS A 22 -1.001 -9.551 -16.937 1.00 0.00 C ATOM 288 NZ LYS A 22 -1.373 -10.904 -16.431 1.00 0.00 N ATOM 0 H LYS A 22 3.840 -7.333 -17.659 1.00 0.00 H new ATOM 0 HA LYS A 22 1.558 -5.906 -16.398 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.519 -8.804 -16.224 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.037 -8.182 -15.524 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.282 -7.477 -17.841 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.732 -8.202 -18.507 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.164 -9.965 -18.712 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.979 -10.376 -17.216 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.920 -8.850 -16.106 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.779 -9.172 -17.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.393 -11.057 -16.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.842 -11.629 -16.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.144 -10.971 -15.419 1.00 0.00 H new ATOM 302 N ILE A 23 4.350 -6.753 -14.931 1.00 0.00 N ATOM 303 CA ILE A 23 5.124 -6.590 -13.668 1.00 0.00 C ATOM 304 C ILE A 23 5.794 -5.213 -13.653 1.00 0.00 C ATOM 305 O ILE A 23 6.640 -4.910 -14.474 1.00 0.00 O ATOM 306 CB ILE A 23 6.188 -7.699 -13.576 1.00 0.00 C ATOM 307 CG1 ILE A 23 5.592 -8.922 -12.864 1.00 0.00 C ATOM 308 CG2 ILE A 23 7.414 -7.202 -12.796 1.00 0.00 C ATOM 309 CD1 ILE A 23 5.309 -8.594 -11.393 1.00 0.00 C ATOM 0 H ILE A 23 4.887 -7.105 -15.723 1.00 0.00 H new ATOM 0 HA ILE A 23 4.454 -6.666 -12.812 1.00 0.00 H new ATOM 0 HB ILE A 23 6.499 -7.973 -14.584 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.670 -9.227 -13.360 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.283 -9.763 -12.930 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.157 -7.998 -12.740 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.844 -6.339 -13.305 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.113 -6.915 -11.788 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.887 -9.469 -10.900 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.238 -8.311 -10.898 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.601 -7.768 -11.334 1.00 0.00 H new ATOM 321 N VAL A 24 5.421 -4.385 -12.716 1.00 0.00 N ATOM 322 CA VAL A 24 6.024 -3.025 -12.613 1.00 0.00 C ATOM 323 C VAL A 24 6.270 -2.724 -11.137 1.00 0.00 C ATOM 324 O VAL A 24 5.376 -2.316 -10.424 1.00 0.00 O ATOM 325 CB VAL A 24 5.062 -1.979 -13.188 1.00 0.00 C ATOM 326 CG1 VAL A 24 5.835 -0.698 -13.512 1.00 0.00 C ATOM 327 CG2 VAL A 24 4.410 -2.517 -14.468 1.00 0.00 C ATOM 0 H VAL A 24 4.716 -4.595 -12.009 1.00 0.00 H new ATOM 0 HA VAL A 24 6.958 -2.990 -13.174 1.00 0.00 H new ATOM 0 HB VAL A 24 4.287 -1.764 -12.453 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.151 0.046 -13.921 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.293 -0.309 -12.602 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.612 -0.917 -14.244 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.728 -1.769 -14.871 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.182 -2.738 -15.205 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.856 -3.427 -14.239 1.00 0.00 H new ATOM 337 N ASN A 25 7.468 -2.933 -10.666 1.00 0.00 N ATOM 338 CA ASN A 25 7.759 -2.671 -9.230 1.00 0.00 C ATOM 339 C ASN A 25 8.005 -1.180 -9.016 1.00 0.00 C ATOM 340 O ASN A 25 8.461 -0.476 -9.897 1.00 0.00 O ATOM 341 CB ASN A 25 8.990 -3.478 -8.798 1.00 0.00 C ATOM 342 CG ASN A 25 9.727 -2.752 -7.668 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.791 -2.205 -7.875 1.00 0.00 O ATOM 344 ND2 ASN A 25 9.202 -2.723 -6.474 1.00 0.00 N ATOM 0 H ASN A 25 8.258 -3.274 -11.214 1.00 0.00 H new ATOM 0 HA ASN A 25 6.905 -2.977 -8.626 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.685 -4.470 -8.465 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.659 -3.618 -9.647 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.685 -2.241 -5.716 1.00 0.00 H new ATOM 0 HD22 ASN A 25 8.308 -3.182 -6.299 1.00 0.00 H new ATOM 351 N SER A 26 7.704 -0.703 -7.843 1.00 0.00 N ATOM 352 CA SER A 26 7.905 0.735 -7.532 1.00 0.00 C ATOM 353 C SER A 26 7.946 0.893 -6.012 1.00 0.00 C ATOM 354 O SER A 26 7.102 0.369 -5.310 1.00 0.00 O ATOM 355 CB SER A 26 6.750 1.542 -8.136 1.00 0.00 C ATOM 356 OG SER A 26 5.782 1.832 -7.135 1.00 0.00 O ATOM 0 H SER A 26 7.322 -1.257 -7.077 1.00 0.00 H new ATOM 0 HA SER A 26 8.840 1.102 -7.956 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.129 2.469 -8.566 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.288 0.980 -8.948 1.00 0.00 H new ATOM 0 HG SER A 26 5.557 1.011 -6.649 1.00 0.00 H new ATOM 362 N ASN A 27 8.933 1.583 -5.496 1.00 0.00 N ATOM 363 CA ASN A 27 9.051 1.754 -4.013 1.00 0.00 C ATOM 364 C ASN A 27 9.490 0.425 -3.389 1.00 0.00 C ATOM 365 O ASN A 27 10.311 0.382 -2.493 1.00 0.00 O ATOM 366 CB ASN A 27 7.699 2.200 -3.422 1.00 0.00 C ATOM 367 CG ASN A 27 7.077 1.080 -2.568 1.00 0.00 C ATOM 368 OD1 ASN A 27 7.618 0.699 -1.550 1.00 0.00 O ATOM 369 ND2 ASN A 27 5.957 0.537 -2.943 1.00 0.00 N ATOM 0 H ASN A 27 9.666 2.038 -6.040 1.00 0.00 H new ATOM 0 HA ASN A 27 9.793 2.521 -3.792 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.841 3.092 -2.812 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.017 2.470 -4.228 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.537 -0.205 -2.383 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.498 0.853 -3.797 1.00 0.00 H new ATOM 376 N GLY A 28 8.930 -0.653 -3.861 1.00 0.00 N ATOM 377 CA GLY A 28 9.272 -1.999 -3.322 1.00 0.00 C ATOM 378 C GLY A 28 8.103 -2.944 -3.599 1.00 0.00 C ATOM 379 O GLY A 28 8.254 -4.150 -3.622 1.00 0.00 O ATOM 0 H GLY A 28 8.238 -0.658 -4.610 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.182 -2.375 -3.790 1.00 0.00 H new ATOM 0 HA3 GLY A 28 9.466 -1.940 -2.251 1.00 0.00 H new ATOM 383 N GLU A 29 6.933 -2.395 -3.815 1.00 0.00 N ATOM 384 CA GLU A 29 5.736 -3.245 -4.095 1.00 0.00 C ATOM 385 C GLU A 29 5.665 -3.567 -5.592 1.00 0.00 C ATOM 386 O GLU A 29 6.501 -3.149 -6.368 1.00 0.00 O ATOM 387 CB GLU A 29 4.469 -2.485 -3.692 1.00 0.00 C ATOM 388 CG GLU A 29 4.150 -2.743 -2.217 1.00 0.00 C ATOM 389 CD GLU A 29 3.715 -1.434 -1.551 1.00 0.00 C ATOM 390 OE1 GLU A 29 2.600 -1.007 -1.800 1.00 0.00 O ATOM 391 OE2 GLU A 29 4.507 -0.879 -0.808 1.00 0.00 O ATOM 0 H GLU A 29 6.756 -1.391 -3.809 1.00 0.00 H new ATOM 0 HA GLU A 29 5.815 -4.171 -3.525 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.606 -1.417 -3.861 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.632 -2.801 -4.314 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.359 -3.488 -2.130 1.00 0.00 H new ATOM 0 HG3 GLU A 29 5.026 -3.148 -1.710 1.00 0.00 H new ATOM 398 N LEU A 30 4.658 -4.302 -5.996 1.00 0.00 N ATOM 399 CA LEU A 30 4.499 -4.655 -7.438 1.00 0.00 C ATOM 400 C LEU A 30 3.250 -3.964 -7.980 1.00 0.00 C ATOM 401 O LEU A 30 2.226 -3.909 -7.325 1.00 0.00 O ATOM 402 CB LEU A 30 4.328 -6.171 -7.592 1.00 0.00 C ATOM 403 CG LEU A 30 5.607 -6.913 -7.176 1.00 0.00 C ATOM 404 CD1 LEU A 30 6.824 -6.293 -7.869 1.00 0.00 C ATOM 405 CD2 LEU A 30 5.786 -6.833 -5.654 1.00 0.00 C ATOM 0 H LEU A 30 3.934 -4.675 -5.382 1.00 0.00 H new ATOM 0 HA LEU A 30 5.384 -4.333 -7.987 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.491 -6.510 -6.981 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.085 -6.410 -8.627 1.00 0.00 H new ATOM 0 HG LEU A 30 5.520 -7.958 -7.474 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.725 -6.826 -7.567 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.704 -6.366 -8.950 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.910 -5.245 -7.584 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.695 -7.361 -5.366 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.862 -5.789 -5.351 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.928 -7.292 -5.162 1.00 0.00 H new ATOM 417 N TYR A 31 3.328 -3.433 -9.168 1.00 0.00 N ATOM 418 CA TYR A 31 2.151 -2.740 -9.760 1.00 0.00 C ATOM 419 C TYR A 31 2.011 -3.136 -11.226 1.00 0.00 C ATOM 420 O TYR A 31 2.971 -3.477 -11.886 1.00 0.00 O ATOM 421 CB TYR A 31 2.347 -1.211 -9.729 1.00 0.00 C ATOM 422 CG TYR A 31 2.853 -0.711 -8.392 1.00 0.00 C ATOM 423 CD1 TYR A 31 4.083 -1.151 -7.884 1.00 0.00 C ATOM 424 CD2 TYR A 31 2.100 0.230 -7.677 1.00 0.00 C ATOM 425 CE1 TYR A 31 4.553 -0.656 -6.666 1.00 0.00 C ATOM 426 CE2 TYR A 31 2.571 0.721 -6.454 1.00 0.00 C ATOM 427 CZ TYR A 31 3.797 0.279 -5.950 1.00 0.00 C ATOM 428 OH TYR A 31 4.259 0.769 -4.749 1.00 0.00 O ATOM 0 H TYR A 31 4.161 -3.450 -9.757 1.00 0.00 H new ATOM 0 HA TYR A 31 1.272 -3.024 -9.181 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.052 -0.924 -10.509 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.400 -0.723 -9.959 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.667 -1.873 -8.435 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.156 0.577 -8.070 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.501 -0.995 -6.276 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.987 1.441 -5.900 1.00 0.00 H new ATOM 0 HH TYR A 31 3.612 1.409 -4.386 1.00 0.00 H new ATOM 438 N HIS A 32 0.826 -3.033 -11.750 1.00 0.00 N ATOM 439 CA HIS A 32 0.611 -3.327 -13.193 1.00 0.00 C ATOM 440 C HIS A 32 0.892 -2.033 -13.944 1.00 0.00 C ATOM 441 O HIS A 32 1.173 -1.017 -13.340 1.00 0.00 O ATOM 442 CB HIS A 32 -0.844 -3.722 -13.451 1.00 0.00 C ATOM 443 CG HIS A 32 -1.003 -5.210 -13.383 1.00 0.00 C ATOM 444 ND1 HIS A 32 -1.686 -5.818 -12.352 1.00 0.00 N ATOM 445 CD2 HIS A 32 -0.601 -6.222 -14.219 1.00 0.00 C ATOM 446 CE1 HIS A 32 -1.680 -7.143 -12.583 1.00 0.00 C ATOM 447 NE2 HIS A 32 -1.032 -7.443 -13.711 1.00 0.00 N ATOM 0 H HIS A 32 -0.011 -2.755 -11.238 1.00 0.00 H new ATOM 0 HA HIS A 32 1.256 -4.146 -13.512 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.492 -3.247 -12.715 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.157 -3.361 -14.431 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -0.037 -6.090 -15.131 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.142 -7.874 -11.936 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.885 -8.368 -14.114 1.00 0.00 H new ATOM 455 N GLU A 33 0.798 -2.034 -15.239 1.00 0.00 N ATOM 456 CA GLU A 33 1.043 -0.765 -15.970 1.00 0.00 C ATOM 457 C GLU A 33 -0.176 0.144 -15.793 1.00 0.00 C ATOM 458 O GLU A 33 -0.177 1.286 -16.207 1.00 0.00 O ATOM 459 CB GLU A 33 1.283 -1.047 -17.459 1.00 0.00 C ATOM 460 CG GLU A 33 0.318 -2.134 -17.950 1.00 0.00 C ATOM 461 CD GLU A 33 -0.052 -1.871 -19.411 1.00 0.00 C ATOM 462 OE1 GLU A 33 -0.902 -1.028 -19.644 1.00 0.00 O ATOM 463 OE2 GLU A 33 0.519 -2.519 -20.273 1.00 0.00 O ATOM 0 H GLU A 33 0.566 -2.843 -15.816 1.00 0.00 H new ATOM 0 HA GLU A 33 1.931 -0.275 -15.570 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.141 -0.134 -18.038 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.313 -1.366 -17.616 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.781 -3.116 -17.853 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.580 -2.143 -17.333 1.00 0.00 H new ATOM 470 N GLN A 34 -1.210 -0.360 -15.163 1.00 0.00 N ATOM 471 CA GLN A 34 -2.435 0.457 -14.933 1.00 0.00 C ATOM 472 C GLN A 34 -3.020 0.113 -13.560 1.00 0.00 C ATOM 473 O GLN A 34 -4.200 -0.148 -13.422 1.00 0.00 O ATOM 474 CB GLN A 34 -3.471 0.158 -16.025 1.00 0.00 C ATOM 475 CG GLN A 34 -2.815 0.248 -17.406 1.00 0.00 C ATOM 476 CD GLN A 34 -3.895 0.201 -18.490 1.00 0.00 C ATOM 477 OE1 GLN A 34 -4.125 -0.829 -19.091 1.00 0.00 O ATOM 478 NE2 GLN A 34 -4.571 1.282 -18.767 1.00 0.00 N ATOM 0 H GLN A 34 -1.254 -1.311 -14.797 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.178 1.516 -14.966 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.891 -0.837 -15.877 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.297 0.866 -15.958 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.242 1.172 -17.488 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.113 -0.575 -17.541 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -4.378 2.147 -18.263 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -5.292 1.262 -19.488 1.00 0.00 H new ATOM 487 N CYS A 35 -2.200 0.119 -12.540 1.00 0.00 N ATOM 488 CA CYS A 35 -2.698 -0.198 -11.167 1.00 0.00 C ATOM 489 C CYS A 35 -2.125 0.814 -10.178 1.00 0.00 C ATOM 490 O CYS A 35 -2.504 0.842 -9.025 1.00 0.00 O ATOM 491 CB CYS A 35 -2.253 -1.604 -10.761 1.00 0.00 C ATOM 492 SG CYS A 35 -3.360 -2.839 -11.487 1.00 0.00 S ATOM 0 H CYS A 35 -1.204 0.330 -12.599 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.787 -0.150 -11.161 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.230 -1.781 -11.094 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.255 -1.695 -9.675 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.723 -3.964 -11.627 1.00 0.00 H new ATOM 497 N PHE A 36 -1.217 1.647 -10.623 1.00 0.00 N ATOM 498 CA PHE A 36 -0.623 2.672 -9.714 1.00 0.00 C ATOM 499 C PHE A 36 -1.756 3.563 -9.179 1.00 0.00 C ATOM 500 O PHE A 36 -2.019 4.625 -9.711 1.00 0.00 O ATOM 501 CB PHE A 36 0.375 3.525 -10.501 1.00 0.00 C ATOM 502 CG PHE A 36 1.658 2.761 -10.720 1.00 0.00 C ATOM 503 CD1 PHE A 36 1.683 1.653 -11.570 1.00 0.00 C ATOM 504 CD2 PHE A 36 2.826 3.172 -10.075 1.00 0.00 C ATOM 505 CE1 PHE A 36 2.877 0.956 -11.773 1.00 0.00 C ATOM 506 CE2 PHE A 36 4.021 2.475 -10.275 1.00 0.00 C ATOM 507 CZ PHE A 36 4.048 1.366 -11.124 1.00 0.00 C ATOM 0 H PHE A 36 -0.862 1.660 -11.579 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.106 2.190 -8.884 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.056 3.808 -11.461 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.581 4.448 -9.959 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.780 1.335 -12.070 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.806 4.030 -9.420 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.897 0.100 -12.431 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.923 2.794 -9.773 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.970 0.826 -11.279 1.00 0.00 H new ATOM 517 N VAL A 37 -2.447 3.113 -8.156 1.00 0.00 N ATOM 518 CA VAL A 37 -3.600 3.893 -7.596 1.00 0.00 C ATOM 519 C VAL A 37 -3.144 4.936 -6.576 1.00 0.00 C ATOM 520 O VAL A 37 -2.051 4.886 -6.046 1.00 0.00 O ATOM 521 CB VAL A 37 -4.590 2.942 -6.912 1.00 0.00 C ATOM 522 CG1 VAL A 37 -5.656 2.500 -7.918 1.00 0.00 C ATOM 523 CG2 VAL A 37 -3.860 1.705 -6.382 1.00 0.00 C ATOM 0 H VAL A 37 -2.259 2.230 -7.681 1.00 0.00 H new ATOM 0 HA VAL A 37 -4.075 4.409 -8.430 1.00 0.00 H new ATOM 0 HB VAL A 37 -5.059 3.466 -6.079 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -6.359 1.824 -7.430 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.191 3.374 -8.289 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -5.178 1.986 -8.752 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.575 1.039 -5.899 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.380 1.183 -7.210 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -3.104 2.011 -5.659 1.00 0.00 H new ATOM 533 N CYS A 38 -4.009 5.879 -6.295 1.00 0.00 N ATOM 534 CA CYS A 38 -3.694 6.952 -5.306 1.00 0.00 C ATOM 535 C CYS A 38 -4.161 6.505 -3.915 1.00 0.00 C ATOM 536 O CYS A 38 -5.302 6.144 -3.722 1.00 0.00 O ATOM 537 CB CYS A 38 -4.438 8.227 -5.716 1.00 0.00 C ATOM 538 SG CYS A 38 -3.973 9.614 -4.645 1.00 0.00 S ATOM 0 H CYS A 38 -4.935 5.950 -6.717 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.621 7.143 -5.281 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.209 8.470 -6.754 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.514 8.061 -5.658 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.431 10.722 -5.147 1.00 0.00 H new ATOM 543 N ALA A 39 -3.287 6.519 -2.949 1.00 0.00 N ATOM 544 CA ALA A 39 -3.680 6.090 -1.570 1.00 0.00 C ATOM 545 C ALA A 39 -4.868 6.926 -1.075 1.00 0.00 C ATOM 546 O ALA A 39 -5.427 6.660 -0.029 1.00 0.00 O ATOM 547 CB ALA A 39 -2.492 6.273 -0.621 1.00 0.00 C ATOM 0 H ALA A 39 -2.314 6.809 -3.051 1.00 0.00 H new ATOM 0 HA ALA A 39 -3.972 5.040 -1.593 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.777 5.961 0.384 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.654 5.666 -0.965 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -2.197 7.322 -0.605 1.00 0.00 H new ATOM 553 N GLN A 40 -5.256 7.933 -1.818 1.00 0.00 N ATOM 554 CA GLN A 40 -6.405 8.785 -1.394 1.00 0.00 C ATOM 555 C GLN A 40 -7.553 8.639 -2.402 1.00 0.00 C ATOM 556 O GLN A 40 -8.641 8.222 -2.055 1.00 0.00 O ATOM 557 CB GLN A 40 -5.953 10.246 -1.334 1.00 0.00 C ATOM 558 CG GLN A 40 -4.756 10.370 -0.384 1.00 0.00 C ATOM 559 CD GLN A 40 -4.441 11.847 -0.139 1.00 0.00 C ATOM 560 OE1 GLN A 40 -3.231 12.287 -0.355 1.00 0.00 O flip ATOM 561 NE2 GLN A 40 -5.302 12.607 0.255 1.00 0.00 N flip ATOM 0 H GLN A 40 -4.824 8.201 -2.702 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.751 8.470 -0.410 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -5.679 10.595 -2.330 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -6.772 10.878 -0.989 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.977 9.874 0.561 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.887 9.869 -0.811 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -6.247 12.263 0.424 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.080 13.589 0.417 1.00 0.00 H new ATOM 570 N CYS A 41 -7.318 8.980 -3.644 1.00 0.00 N ATOM 571 CA CYS A 41 -8.398 8.862 -4.675 1.00 0.00 C ATOM 572 C CYS A 41 -8.303 7.503 -5.373 1.00 0.00 C ATOM 573 O CYS A 41 -9.002 7.245 -6.332 1.00 0.00 O ATOM 574 CB CYS A 41 -8.237 9.978 -5.712 1.00 0.00 C ATOM 575 SG CYS A 41 -6.900 9.558 -6.860 1.00 0.00 S ATOM 0 H CYS A 41 -6.426 9.335 -3.990 1.00 0.00 H new ATOM 0 HA CYS A 41 -9.370 8.950 -4.189 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -9.169 10.116 -6.260 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -8.018 10.922 -5.213 1.00 0.00 H new ATOM 0 HG CYS A 41 -6.090 10.569 -6.971 1.00 0.00 H new ATOM 580 N PHE A 42 -7.435 6.643 -4.894 1.00 0.00 N ATOM 581 CA PHE A 42 -7.249 5.282 -5.501 1.00 0.00 C ATOM 582 C PHE A 42 -7.346 5.342 -7.028 1.00 0.00 C ATOM 583 O PHE A 42 -7.726 4.384 -7.672 1.00 0.00 O ATOM 584 CB PHE A 42 -8.288 4.301 -4.947 1.00 0.00 C ATOM 585 CG PHE A 42 -9.671 4.907 -5.002 1.00 0.00 C ATOM 586 CD1 PHE A 42 -10.371 4.934 -6.213 1.00 0.00 C ATOM 587 CD2 PHE A 42 -10.253 5.439 -3.845 1.00 0.00 C ATOM 588 CE1 PHE A 42 -11.652 5.493 -6.270 1.00 0.00 C ATOM 589 CE2 PHE A 42 -11.536 5.998 -3.901 1.00 0.00 C ATOM 590 CZ PHE A 42 -12.236 6.024 -5.113 1.00 0.00 C ATOM 0 H PHE A 42 -6.834 6.830 -4.091 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.252 4.930 -5.234 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -8.267 3.376 -5.523 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.039 4.041 -3.918 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -9.922 4.523 -7.105 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -9.713 5.418 -2.910 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -12.191 5.515 -7.206 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -11.985 6.409 -3.009 1.00 0.00 H new ATOM 0 HZ PHE A 42 -13.226 6.453 -5.156 1.00 0.00 H new ATOM 600 N GLN A 43 -6.985 6.449 -7.614 1.00 0.00 N ATOM 601 CA GLN A 43 -7.033 6.550 -9.096 1.00 0.00 C ATOM 602 C GLN A 43 -5.752 5.930 -9.644 1.00 0.00 C ATOM 603 O GLN A 43 -4.662 6.326 -9.272 1.00 0.00 O ATOM 604 CB GLN A 43 -7.123 8.022 -9.514 1.00 0.00 C ATOM 605 CG GLN A 43 -7.161 8.129 -11.043 1.00 0.00 C ATOM 606 CD GLN A 43 -8.336 7.313 -11.590 1.00 0.00 C ATOM 607 OE1 GLN A 43 -8.149 6.239 -12.125 1.00 0.00 O ATOM 608 NE2 GLN A 43 -9.548 7.783 -11.474 1.00 0.00 N ATOM 0 H GLN A 43 -6.660 7.286 -7.130 1.00 0.00 H new ATOM 0 HA GLN A 43 -7.906 6.029 -9.488 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.017 8.476 -9.087 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -6.267 8.573 -9.123 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.261 9.173 -11.342 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -6.225 7.764 -11.466 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.704 8.685 -11.024 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -10.339 7.248 -11.833 1.00 0.00 H new ATOM 617 N GLN A 44 -5.865 4.952 -10.506 1.00 0.00 N ATOM 618 CA GLN A 44 -4.645 4.308 -11.053 1.00 0.00 C ATOM 619 C GLN A 44 -4.013 5.207 -12.110 1.00 0.00 C ATOM 620 O GLN A 44 -4.607 6.165 -12.565 1.00 0.00 O ATOM 621 CB GLN A 44 -4.997 2.956 -11.673 1.00 0.00 C ATOM 622 CG GLN A 44 -6.190 3.105 -12.624 1.00 0.00 C ATOM 623 CD GLN A 44 -5.805 2.594 -14.015 1.00 0.00 C ATOM 624 OE1 GLN A 44 -4.945 3.156 -14.665 1.00 0.00 O ATOM 625 NE2 GLN A 44 -6.407 1.544 -14.501 1.00 0.00 N ATOM 0 H GLN A 44 -6.748 4.576 -10.851 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.935 4.153 -10.240 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -4.138 2.561 -12.215 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -5.236 2.239 -10.888 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.044 2.545 -12.243 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.494 4.150 -12.681 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.129 1.072 -13.956 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.156 1.195 -15.426 1.00 0.00 H new ATOM 634 N PHE A 45 -2.811 4.897 -12.499 1.00 0.00 N ATOM 635 CA PHE A 45 -2.117 5.723 -13.530 1.00 0.00 C ATOM 636 C PHE A 45 -1.484 4.793 -14.580 1.00 0.00 C ATOM 637 O PHE A 45 -0.581 4.039 -14.269 1.00 0.00 O ATOM 638 CB PHE A 45 -1.035 6.576 -12.853 1.00 0.00 C ATOM 639 CG PHE A 45 -1.065 7.978 -13.420 1.00 0.00 C ATOM 640 CD1 PHE A 45 -0.807 8.194 -14.781 1.00 0.00 C ATOM 641 CD2 PHE A 45 -1.352 9.060 -12.584 1.00 0.00 C ATOM 642 CE1 PHE A 45 -0.836 9.493 -15.301 1.00 0.00 C ATOM 643 CE2 PHE A 45 -1.380 10.360 -13.103 1.00 0.00 C ATOM 644 CZ PHE A 45 -1.122 10.576 -14.461 1.00 0.00 C ATOM 0 H PHE A 45 -2.274 4.104 -12.148 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.831 6.383 -14.023 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.201 6.605 -11.776 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -0.053 6.130 -13.012 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.586 7.358 -15.428 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.553 8.893 -11.536 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -0.638 9.660 -16.349 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -1.601 11.196 -12.455 1.00 0.00 H new ATOM 0 HZ PHE A 45 -1.143 11.579 -14.862 1.00 0.00 H new ATOM 654 N PRO A 46 -1.994 4.866 -15.792 1.00 0.00 N ATOM 655 CA PRO A 46 -1.511 4.027 -16.911 1.00 0.00 C ATOM 656 C PRO A 46 -0.030 4.277 -17.209 1.00 0.00 C ATOM 657 O PRO A 46 0.587 3.548 -17.962 1.00 0.00 O ATOM 658 CB PRO A 46 -2.365 4.442 -18.113 1.00 0.00 C ATOM 659 CG PRO A 46 -3.359 5.530 -17.635 1.00 0.00 C ATOM 660 CD PRO A 46 -3.092 5.787 -16.145 1.00 0.00 C ATOM 0 HA PRO A 46 -1.599 2.967 -16.675 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.735 4.826 -18.915 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.903 3.583 -18.514 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -3.228 6.447 -18.210 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.387 5.202 -17.788 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.810 6.825 -15.967 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -3.981 5.591 -15.545 1.00 0.00 H new ATOM 668 N GLU A 47 0.542 5.301 -16.641 1.00 0.00 N ATOM 669 CA GLU A 47 1.981 5.589 -16.912 1.00 0.00 C ATOM 670 C GLU A 47 2.860 4.526 -16.237 1.00 0.00 C ATOM 671 O GLU A 47 4.043 4.429 -16.501 1.00 0.00 O ATOM 672 CB GLU A 47 2.325 6.993 -16.399 1.00 0.00 C ATOM 673 CG GLU A 47 2.637 6.958 -14.900 1.00 0.00 C ATOM 674 CD GLU A 47 2.699 8.390 -14.359 1.00 0.00 C ATOM 675 OE1 GLU A 47 3.587 9.119 -14.771 1.00 0.00 O ATOM 676 OE2 GLU A 47 1.859 8.734 -13.546 1.00 0.00 O ATOM 0 H GLU A 47 0.080 5.949 -16.004 1.00 0.00 H new ATOM 0 HA GLU A 47 2.169 5.555 -17.985 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.183 7.386 -16.945 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.491 7.669 -16.587 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.871 6.391 -14.371 1.00 0.00 H new ATOM 0 HG3 GLU A 47 3.586 6.451 -14.727 1.00 0.00 H new ATOM 683 N GLY A 48 2.281 3.716 -15.386 1.00 0.00 N ATOM 684 CA GLY A 48 3.065 2.637 -14.706 1.00 0.00 C ATOM 685 C GLY A 48 4.166 3.237 -13.825 1.00 0.00 C ATOM 686 O GLY A 48 5.122 2.569 -13.482 1.00 0.00 O ATOM 0 H GLY A 48 1.294 3.755 -15.131 1.00 0.00 H new ATOM 0 HA2 GLY A 48 2.399 2.026 -14.097 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.509 1.978 -15.452 1.00 0.00 H new ATOM 690 N LEU A 49 4.041 4.484 -13.453 1.00 0.00 N ATOM 691 CA LEU A 49 5.084 5.119 -12.590 1.00 0.00 C ATOM 692 C LEU A 49 4.645 6.536 -12.221 1.00 0.00 C ATOM 693 O LEU A 49 4.990 7.495 -12.884 1.00 0.00 O ATOM 694 CB LEU A 49 6.423 5.177 -13.341 1.00 0.00 C ATOM 695 CG LEU A 49 7.581 5.181 -12.334 1.00 0.00 C ATOM 696 CD1 LEU A 49 8.907 5.029 -13.081 1.00 0.00 C ATOM 697 CD2 LEU A 49 7.585 6.500 -11.552 1.00 0.00 C ATOM 0 H LEU A 49 3.262 5.091 -13.709 1.00 0.00 H new ATOM 0 HA LEU A 49 5.208 4.526 -11.684 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.513 4.321 -14.010 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.465 6.072 -13.961 1.00 0.00 H new ATOM 0 HG LEU A 49 7.455 4.351 -11.639 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.730 5.032 -12.366 1.00 0.00 H new ATOM 0 HD12 LEU A 49 8.908 4.089 -13.632 1.00 0.00 H new ATOM 0 HD13 LEU A 49 9.029 5.858 -13.778 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.409 6.497 -10.839 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.707 7.333 -12.244 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.642 6.608 -11.017 1.00 0.00 H new ATOM 709 N PHE A 50 3.893 6.676 -11.163 1.00 0.00 N ATOM 710 CA PHE A 50 3.439 8.031 -10.745 1.00 0.00 C ATOM 711 C PHE A 50 4.189 8.446 -9.475 1.00 0.00 C ATOM 712 O PHE A 50 5.391 8.291 -9.384 1.00 0.00 O ATOM 713 CB PHE A 50 1.918 8.015 -10.507 1.00 0.00 C ATOM 714 CG PHE A 50 1.516 7.052 -9.398 1.00 0.00 C ATOM 715 CD1 PHE A 50 2.468 6.311 -8.676 1.00 0.00 C ATOM 716 CD2 PHE A 50 0.159 6.912 -9.091 1.00 0.00 C ATOM 717 CE1 PHE A 50 2.054 5.444 -7.659 1.00 0.00 C ATOM 718 CE2 PHE A 50 -0.249 6.045 -8.076 1.00 0.00 C ATOM 719 CZ PHE A 50 0.697 5.313 -7.360 1.00 0.00 C ATOM 0 H PHE A 50 3.574 5.910 -10.570 1.00 0.00 H new ATOM 0 HA PHE A 50 3.655 8.756 -11.530 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.582 9.020 -10.252 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.411 7.734 -11.430 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.518 6.411 -8.906 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.577 7.478 -9.642 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.786 4.875 -7.104 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.299 5.941 -7.845 1.00 0.00 H new ATOM 0 HZ PHE A 50 0.380 4.644 -6.574 1.00 0.00 H new ATOM 729 N TYR A 51 3.498 8.963 -8.493 1.00 0.00 N ATOM 730 CA TYR A 51 4.186 9.372 -7.237 1.00 0.00 C ATOM 731 C TYR A 51 4.038 8.263 -6.190 1.00 0.00 C ATOM 732 O TYR A 51 3.421 8.440 -5.155 1.00 0.00 O ATOM 733 CB TYR A 51 3.576 10.679 -6.720 1.00 0.00 C ATOM 734 CG TYR A 51 4.645 11.744 -6.667 1.00 0.00 C ATOM 735 CD1 TYR A 51 5.711 11.619 -5.768 1.00 0.00 C ATOM 736 CD2 TYR A 51 4.571 12.855 -7.514 1.00 0.00 C ATOM 737 CE1 TYR A 51 6.701 12.605 -5.715 1.00 0.00 C ATOM 738 CE2 TYR A 51 5.562 13.842 -7.462 1.00 0.00 C ATOM 739 CZ TYR A 51 6.628 13.718 -6.562 1.00 0.00 C ATOM 740 OH TYR A 51 7.604 14.691 -6.508 1.00 0.00 O ATOM 0 H TYR A 51 2.490 9.119 -8.508 1.00 0.00 H new ATOM 0 HA TYR A 51 5.246 9.533 -7.434 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.763 10.997 -7.372 1.00 0.00 H new ATOM 0 HB3 TYR A 51 3.149 10.527 -5.729 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.769 10.761 -5.115 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.749 12.951 -8.208 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.522 12.508 -5.021 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.505 14.700 -8.116 1.00 0.00 H new ATOM 0 HH TYR A 51 7.403 15.393 -7.162 1.00 0.00 H new ATOM 750 N GLU A 52 4.607 7.116 -6.452 1.00 0.00 N ATOM 751 CA GLU A 52 4.511 5.989 -5.479 1.00 0.00 C ATOM 752 C GLU A 52 5.364 6.312 -4.245 1.00 0.00 C ATOM 753 O GLU A 52 6.139 7.249 -4.247 1.00 0.00 O ATOM 754 CB GLU A 52 5.007 4.695 -6.150 1.00 0.00 C ATOM 755 CG GLU A 52 6.527 4.554 -5.986 1.00 0.00 C ATOM 756 CD GLU A 52 7.237 5.726 -6.672 1.00 0.00 C ATOM 757 OE1 GLU A 52 6.925 5.993 -7.823 1.00 0.00 O ATOM 758 OE2 GLU A 52 8.082 6.335 -6.038 1.00 0.00 O ATOM 0 H GLU A 52 5.135 6.911 -7.300 1.00 0.00 H new ATOM 0 HA GLU A 52 3.476 5.851 -5.167 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.506 3.834 -5.708 1.00 0.00 H new ATOM 0 HB3 GLU A 52 4.749 4.705 -7.209 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.787 4.530 -4.928 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.862 3.611 -6.418 1.00 0.00 H new ATOM 765 N PHE A 53 5.228 5.547 -3.193 1.00 0.00 N ATOM 766 CA PHE A 53 6.033 5.814 -1.963 1.00 0.00 C ATOM 767 C PHE A 53 6.518 4.490 -1.367 1.00 0.00 C ATOM 768 O PHE A 53 5.888 3.463 -1.518 1.00 0.00 O ATOM 769 CB PHE A 53 5.173 6.563 -0.940 1.00 0.00 C ATOM 770 CG PHE A 53 5.830 7.878 -0.589 1.00 0.00 C ATOM 771 CD1 PHE A 53 5.772 8.953 -1.487 1.00 0.00 C ATOM 772 CD2 PHE A 53 6.498 8.024 0.633 1.00 0.00 C ATOM 773 CE1 PHE A 53 6.381 10.171 -1.161 1.00 0.00 C ATOM 774 CE2 PHE A 53 7.106 9.241 0.958 1.00 0.00 C ATOM 775 CZ PHE A 53 7.048 10.315 0.061 1.00 0.00 C ATOM 0 H PHE A 53 4.595 4.750 -3.132 1.00 0.00 H new ATOM 0 HA PHE A 53 6.897 6.426 -2.221 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.177 6.740 -1.347 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.047 5.957 -0.043 1.00 0.00 H new ATOM 0 HD1 PHE A 53 5.258 8.842 -2.430 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.544 7.196 1.325 1.00 0.00 H new ATOM 0 HE1 PHE A 53 6.336 10.999 -1.853 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.620 9.353 1.901 1.00 0.00 H new ATOM 0 HZ PHE A 53 7.518 11.254 0.312 1.00 0.00 H new ATOM 785 N GLU A 54 7.643 4.515 -0.696 1.00 0.00 N ATOM 786 CA GLU A 54 8.202 3.267 -0.089 1.00 0.00 C ATOM 787 C GLU A 54 7.201 2.649 0.892 1.00 0.00 C ATOM 788 O GLU A 54 7.306 1.493 1.249 1.00 0.00 O ATOM 789 CB GLU A 54 9.500 3.603 0.648 1.00 0.00 C ATOM 790 CG GLU A 54 9.254 4.754 1.630 1.00 0.00 C ATOM 791 CD GLU A 54 9.858 6.047 1.071 1.00 0.00 C ATOM 792 OE1 GLU A 54 9.232 6.647 0.212 1.00 0.00 O ATOM 793 OE2 GLU A 54 10.935 6.413 1.512 1.00 0.00 O ATOM 0 H GLU A 54 8.203 5.354 -0.542 1.00 0.00 H new ATOM 0 HA GLU A 54 8.400 2.547 -0.883 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.862 2.726 1.184 1.00 0.00 H new ATOM 0 HB3 GLU A 54 10.274 3.882 -0.067 1.00 0.00 H new ATOM 0 HG2 GLU A 54 8.184 4.882 1.794 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.700 4.521 2.597 1.00 0.00 H new ATOM 800 N GLY A 55 6.235 3.410 1.323 1.00 0.00 N ATOM 801 CA GLY A 55 5.222 2.873 2.278 1.00 0.00 C ATOM 802 C GLY A 55 3.838 3.395 1.896 1.00 0.00 C ATOM 803 O GLY A 55 2.869 3.184 2.599 1.00 0.00 O ATOM 0 H GLY A 55 6.101 4.385 1.055 1.00 0.00 H new ATOM 0 HA2 GLY A 55 5.230 1.783 2.259 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.469 3.176 3.296 1.00 0.00 H new ATOM 807 N ARG A 56 3.741 4.075 0.783 1.00 0.00 N ATOM 808 CA ARG A 56 2.425 4.622 0.343 1.00 0.00 C ATOM 809 C ARG A 56 2.372 4.654 -1.188 1.00 0.00 C ATOM 810 O ARG A 56 3.219 4.099 -1.861 1.00 0.00 O ATOM 811 CB ARG A 56 2.254 6.044 0.895 1.00 0.00 C ATOM 812 CG ARG A 56 1.529 5.998 2.246 1.00 0.00 C ATOM 813 CD ARG A 56 0.042 5.699 2.028 1.00 0.00 C ATOM 814 NE ARG A 56 -0.234 4.275 2.377 1.00 0.00 N ATOM 815 CZ ARG A 56 -1.462 3.863 2.547 1.00 0.00 C ATOM 816 NH1 ARG A 56 -2.461 4.691 2.405 1.00 0.00 N ATOM 817 NH2 ARG A 56 -1.692 2.618 2.859 1.00 0.00 N ATOM 0 H ARG A 56 4.521 4.275 0.158 1.00 0.00 H new ATOM 0 HA ARG A 56 1.622 3.989 0.719 1.00 0.00 H new ATOM 0 HB2 ARG A 56 3.229 6.517 1.012 1.00 0.00 H new ATOM 0 HB3 ARG A 56 1.687 6.651 0.189 1.00 0.00 H new ATOM 0 HG2 ARG A 56 1.974 5.232 2.882 1.00 0.00 H new ATOM 0 HG3 ARG A 56 1.646 6.950 2.764 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -0.567 6.360 2.644 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -0.230 5.890 0.990 1.00 0.00 H new ATOM 0 HE ARG A 56 0.540 3.620 2.483 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -2.285 5.665 2.160 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.418 4.364 2.539 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -0.914 1.968 2.970 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -2.650 2.294 2.992 1.00 0.00 H new ATOM 831 N LYS A 57 1.378 5.298 -1.740 1.00 0.00 N ATOM 832 CA LYS A 57 1.256 5.372 -3.226 1.00 0.00 C ATOM 833 C LYS A 57 0.350 6.547 -3.598 1.00 0.00 C ATOM 834 O LYS A 57 -0.759 6.656 -3.120 1.00 0.00 O ATOM 835 CB LYS A 57 0.648 4.068 -3.754 1.00 0.00 C ATOM 836 CG LYS A 57 -0.373 3.528 -2.749 1.00 0.00 C ATOM 837 CD LYS A 57 -1.377 2.627 -3.472 1.00 0.00 C ATOM 838 CE LYS A 57 -2.667 3.407 -3.743 1.00 0.00 C ATOM 839 NZ LYS A 57 -3.719 2.984 -2.776 1.00 0.00 N ATOM 0 H LYS A 57 0.642 5.778 -1.223 1.00 0.00 H new ATOM 0 HA LYS A 57 2.242 5.516 -3.669 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.167 4.244 -4.716 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.434 3.331 -3.920 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.135 2.967 -1.965 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -0.893 4.354 -2.264 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -0.951 2.271 -4.410 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.593 1.747 -2.866 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.483 4.477 -3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.004 3.229 -4.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.566 3.573 -2.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.962 1.986 -2.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.364 3.097 -1.805 1.00 0.00 H new ATOM 853 N TYR A 58 0.813 7.431 -4.445 1.00 0.00 N ATOM 854 CA TYR A 58 -0.029 8.601 -4.839 1.00 0.00 C ATOM 855 C TYR A 58 0.167 8.914 -6.314 1.00 0.00 C ATOM 856 O TYR A 58 1.235 8.731 -6.863 1.00 0.00 O ATOM 857 CB TYR A 58 0.390 9.842 -4.048 1.00 0.00 C ATOM 858 CG TYR A 58 0.431 9.534 -2.576 1.00 0.00 C ATOM 859 CD1 TYR A 58 -0.757 9.469 -1.839 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.664 9.338 -1.943 1.00 0.00 C ATOM 861 CE1 TYR A 58 -0.709 9.203 -0.466 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.713 9.079 -0.573 1.00 0.00 C ATOM 863 CZ TYR A 58 0.527 9.010 0.168 1.00 0.00 C ATOM 864 OH TYR A 58 0.573 8.756 1.522 1.00 0.00 O ATOM 0 H TYR A 58 1.735 7.394 -4.880 1.00 0.00 H new ATOM 0 HA TYR A 58 -1.070 8.349 -4.635 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.370 10.181 -4.383 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -0.310 10.656 -4.237 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -1.707 9.624 -2.328 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.578 9.387 -2.516 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -1.624 9.146 0.105 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.665 8.932 -0.084 1.00 0.00 H new ATOM 0 HH TYR A 58 -0.321 8.509 1.839 1.00 0.00 H new ATOM 874 N CYS A 59 -0.845 9.432 -6.946 1.00 0.00 N ATOM 875 CA CYS A 59 -0.712 9.814 -8.371 1.00 0.00 C ATOM 876 C CYS A 59 -0.341 11.292 -8.412 1.00 0.00 C ATOM 877 O CYS A 59 -0.290 11.949 -7.389 1.00 0.00 O ATOM 878 CB CYS A 59 -2.037 9.585 -9.106 1.00 0.00 C ATOM 879 SG CYS A 59 -3.392 10.319 -8.160 1.00 0.00 S ATOM 0 H CYS A 59 -1.761 9.607 -6.533 1.00 0.00 H new ATOM 0 HA CYS A 59 0.052 9.210 -8.860 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -1.993 10.028 -10.101 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.210 8.517 -9.240 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.514 10.125 -8.787 1.00 0.00 H new ATOM 884 N GLU A 60 -0.080 11.828 -9.567 1.00 0.00 N ATOM 885 CA GLU A 60 0.285 13.268 -9.639 1.00 0.00 C ATOM 886 C GLU A 60 -0.931 14.123 -9.261 1.00 0.00 C ATOM 887 O GLU A 60 -0.913 15.324 -9.397 1.00 0.00 O ATOM 888 CB GLU A 60 0.742 13.604 -11.065 1.00 0.00 C ATOM 889 CG GLU A 60 1.458 14.961 -11.088 1.00 0.00 C ATOM 890 CD GLU A 60 2.550 14.998 -10.012 1.00 0.00 C ATOM 891 OE1 GLU A 60 3.589 14.397 -10.229 1.00 0.00 O ATOM 892 OE2 GLU A 60 2.327 15.626 -8.990 1.00 0.00 O ATOM 0 H GLU A 60 -0.103 11.336 -10.460 1.00 0.00 H new ATOM 0 HA GLU A 60 1.097 13.478 -8.943 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.411 12.826 -11.433 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -0.118 13.627 -11.734 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.898 15.132 -12.070 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.740 15.763 -10.916 1.00 0.00 H new ATOM 899 N HIS A 61 -1.990 13.512 -8.792 1.00 0.00 N ATOM 900 CA HIS A 61 -3.205 14.299 -8.414 1.00 0.00 C ATOM 901 C HIS A 61 -3.043 14.880 -7.001 1.00 0.00 C ATOM 902 O HIS A 61 -2.872 16.071 -6.832 1.00 0.00 O ATOM 903 CB HIS A 61 -4.445 13.384 -8.494 1.00 0.00 C ATOM 904 CG HIS A 61 -5.332 13.570 -7.286 1.00 0.00 C ATOM 905 ND1 HIS A 61 -5.592 12.545 -6.379 1.00 0.00 N ATOM 906 CD2 HIS A 61 -6.023 14.663 -6.822 1.00 0.00 C ATOM 907 CE1 HIS A 61 -6.406 13.045 -5.432 1.00 0.00 C ATOM 908 NE2 HIS A 61 -6.699 14.328 -5.652 1.00 0.00 N ATOM 0 H HIS A 61 -2.066 12.504 -8.654 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.333 15.132 -9.106 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -5.008 13.606 -9.401 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -4.130 12.343 -8.562 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -6.039 15.635 -7.293 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -6.778 12.476 -4.593 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -7.292 14.934 -5.084 1.00 0.00 H new ATOM 916 N ASP A 62 -3.108 14.061 -5.986 1.00 0.00 N ATOM 917 CA ASP A 62 -2.968 14.586 -4.597 1.00 0.00 C ATOM 918 C ASP A 62 -1.604 15.247 -4.442 1.00 0.00 C ATOM 919 O ASP A 62 -1.437 16.203 -3.709 1.00 0.00 O ATOM 920 CB ASP A 62 -3.077 13.433 -3.595 1.00 0.00 C ATOM 921 CG ASP A 62 -4.307 13.640 -2.709 1.00 0.00 C ATOM 922 OD1 ASP A 62 -4.295 14.574 -1.924 1.00 0.00 O ATOM 923 OD2 ASP A 62 -5.237 12.865 -2.826 1.00 0.00 O ATOM 0 H ASP A 62 -3.252 13.054 -6.058 1.00 0.00 H new ATOM 0 HA ASP A 62 -3.758 15.312 -4.407 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -3.153 12.483 -4.124 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -2.178 13.385 -2.981 1.00 0.00 H new ATOM 928 N PHE A 63 -0.627 14.726 -5.123 1.00 0.00 N ATOM 929 CA PHE A 63 0.741 15.279 -5.020 1.00 0.00 C ATOM 930 C PHE A 63 0.846 16.614 -5.761 1.00 0.00 C ATOM 931 O PHE A 63 1.530 17.513 -5.310 1.00 0.00 O ATOM 932 CB PHE A 63 1.713 14.242 -5.560 1.00 0.00 C ATOM 933 CG PHE A 63 2.243 13.476 -4.377 1.00 0.00 C ATOM 934 CD1 PHE A 63 1.349 12.893 -3.470 1.00 0.00 C ATOM 935 CD2 PHE A 63 3.612 13.367 -4.173 1.00 0.00 C ATOM 936 CE1 PHE A 63 1.833 12.197 -2.361 1.00 0.00 C ATOM 937 CE2 PHE A 63 4.099 12.665 -3.064 1.00 0.00 C ATOM 938 CZ PHE A 63 3.210 12.080 -2.158 1.00 0.00 C ATOM 0 H PHE A 63 -0.722 13.930 -5.754 1.00 0.00 H new ATOM 0 HA PHE A 63 0.989 15.489 -3.980 1.00 0.00 H new ATOM 0 HB2 PHE A 63 1.213 13.573 -6.260 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.526 14.722 -6.104 1.00 0.00 H new ATOM 0 HD1 PHE A 63 0.284 12.982 -3.629 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.300 13.823 -4.869 1.00 0.00 H new ATOM 0 HE1 PHE A 63 1.143 11.749 -1.661 1.00 0.00 H new ATOM 0 HE2 PHE A 63 5.164 12.575 -2.908 1.00 0.00 H new ATOM 0 HZ PHE A 63 3.587 11.539 -1.303 1.00 0.00 H new ATOM 948 N GLN A 64 0.159 16.787 -6.864 1.00 0.00 N ATOM 949 CA GLN A 64 0.238 18.109 -7.551 1.00 0.00 C ATOM 950 C GLN A 64 -0.695 19.078 -6.827 1.00 0.00 C ATOM 951 O GLN A 64 -0.553 20.282 -6.915 1.00 0.00 O ATOM 952 CB GLN A 64 -0.172 17.993 -9.023 1.00 0.00 C ATOM 953 CG GLN A 64 -1.699 17.889 -9.140 1.00 0.00 C ATOM 954 CD GLN A 64 -2.098 17.767 -10.613 1.00 0.00 C ATOM 955 OE1 GLN A 64 -1.460 18.333 -11.478 1.00 0.00 O ATOM 956 NE2 GLN A 64 -3.136 17.047 -10.937 1.00 0.00 N ATOM 0 H GLN A 64 -0.438 16.089 -7.308 1.00 0.00 H new ATOM 0 HA GLN A 64 1.266 18.470 -7.522 1.00 0.00 H new ATOM 0 HB2 GLN A 64 0.184 18.861 -9.577 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.295 17.116 -9.470 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -2.058 17.023 -8.583 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.168 18.768 -8.698 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.673 16.571 -10.212 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -3.411 16.960 -11.915 1.00 0.00 H new ATOM 965 N MET A 65 -1.631 18.546 -6.088 1.00 0.00 N ATOM 966 CA MET A 65 -2.568 19.409 -5.319 1.00 0.00 C ATOM 967 C MET A 65 -1.727 20.202 -4.332 1.00 0.00 C ATOM 968 O MET A 65 -1.877 21.399 -4.183 1.00 0.00 O ATOM 969 CB MET A 65 -3.578 18.536 -4.566 1.00 0.00 C ATOM 970 CG MET A 65 -4.772 19.388 -4.127 1.00 0.00 C ATOM 971 SD MET A 65 -5.764 19.828 -5.576 1.00 0.00 S ATOM 972 CE MET A 65 -7.382 19.793 -4.767 1.00 0.00 C ATOM 0 H MET A 65 -1.786 17.543 -5.985 1.00 0.00 H new ATOM 0 HA MET A 65 -3.123 20.074 -5.980 1.00 0.00 H new ATOM 0 HB2 MET A 65 -3.916 17.721 -5.206 1.00 0.00 H new ATOM 0 HB3 MET A 65 -3.103 18.082 -3.696 1.00 0.00 H new ATOM 0 HG2 MET A 65 -5.381 18.838 -3.410 1.00 0.00 H new ATOM 0 HG3 MET A 65 -4.424 20.290 -3.624 1.00 0.00 H new ATOM 0 HE1 MET A 65 -8.157 20.040 -5.493 1.00 0.00 H new ATOM 0 HE2 MET A 65 -7.566 18.797 -4.365 1.00 0.00 H new ATOM 0 HE3 MET A 65 -7.399 20.521 -3.956 1.00 0.00 H new ATOM 982 N LEU A 66 -0.805 19.536 -3.690 1.00 0.00 N ATOM 983 CA LEU A 66 0.100 20.240 -2.746 1.00 0.00 C ATOM 984 C LEU A 66 1.097 21.006 -3.607 1.00 0.00 C ATOM 985 O LEU A 66 1.252 22.204 -3.492 1.00 0.00 O ATOM 986 CB LEU A 66 0.855 19.223 -1.879 1.00 0.00 C ATOM 987 CG LEU A 66 -0.054 18.034 -1.561 1.00 0.00 C ATOM 988 CD1 LEU A 66 0.670 17.070 -0.615 1.00 0.00 C ATOM 989 CD2 LEU A 66 -1.345 18.528 -0.897 1.00 0.00 C ATOM 0 H LEU A 66 -0.642 18.533 -3.781 1.00 0.00 H new ATOM 0 HA LEU A 66 -0.459 20.901 -2.084 1.00 0.00 H new ATOM 0 HB2 LEU A 66 1.748 18.880 -2.400 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.187 19.696 -0.955 1.00 0.00 H new ATOM 0 HG LEU A 66 -0.301 17.517 -2.488 1.00 0.00 H new ATOM 0 HD11 LEU A 66 0.020 16.224 -0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.582 16.710 -1.090 1.00 0.00 H new ATOM 0 HD13 LEU A 66 0.923 17.589 0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -1.988 17.677 -0.673 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -1.101 19.052 0.027 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.865 19.207 -1.573 1.00 0.00 H new ATOM 1001 N PHE A 67 1.742 20.293 -4.498 1.00 0.00 N ATOM 1002 CA PHE A 67 2.723 20.910 -5.435 1.00 0.00 C ATOM 1003 C PHE A 67 3.568 19.799 -6.058 1.00 0.00 C ATOM 1004 O PHE A 67 3.373 19.418 -7.196 1.00 0.00 O ATOM 1005 CB PHE A 67 3.642 21.899 -4.697 1.00 0.00 C ATOM 1006 CG PHE A 67 3.358 23.312 -5.159 1.00 0.00 C ATOM 1007 CD1 PHE A 67 3.436 23.635 -6.519 1.00 0.00 C ATOM 1008 CD2 PHE A 67 3.020 24.301 -4.225 1.00 0.00 C ATOM 1009 CE1 PHE A 67 3.175 24.943 -6.945 1.00 0.00 C ATOM 1010 CE2 PHE A 67 2.759 25.608 -4.651 1.00 0.00 C ATOM 1011 CZ PHE A 67 2.837 25.930 -6.011 1.00 0.00 C ATOM 0 H PHE A 67 1.624 19.287 -4.615 1.00 0.00 H new ATOM 0 HA PHE A 67 2.182 21.458 -6.206 1.00 0.00 H new ATOM 0 HB2 PHE A 67 3.485 21.821 -3.621 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.686 21.649 -4.886 1.00 0.00 H new ATOM 0 HD1 PHE A 67 3.698 22.875 -7.240 1.00 0.00 H new ATOM 0 HD2 PHE A 67 2.961 24.054 -3.175 1.00 0.00 H new ATOM 0 HE1 PHE A 67 3.234 25.191 -7.995 1.00 0.00 H new ATOM 0 HE2 PHE A 67 2.497 26.369 -3.930 1.00 0.00 H new ATOM 0 HZ PHE A 67 2.637 26.939 -6.340 1.00 0.00 H new