USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 390 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 SER OG : rot 29:sc= 0.00396 USER MOD Set 1.2: A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -78:sc= 1.25 USER MOD Single : A 17 SER OG : rot 11:sc= 0.402 USER MOD Single : A 18 GLN : amide:sc=-0.00679 X(o=-0.0068,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= -0.781 K(o=-0.78,f=-1.6) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.0242) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0.00847 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.042 X(o=-0.042,f=-0.3) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 HIS : no HD1:sc= -0.208 X(o=-0.21,f=-0.075) USER MOD Single : A 55 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00273) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= -0.0132 X(o=-0.013,f=0) USER MOD ----------------------------------------------------------------- ATOM 74 N SER A 6 0.014 -7.340 9.173 1.00 0.00 N ATOM 75 CA SER A 6 0.337 -7.452 7.760 1.00 0.00 C ATOM 76 C SER A 6 -0.285 -6.402 6.862 1.00 0.00 C ATOM 77 O SER A 6 -1.396 -5.905 7.060 1.00 0.00 O ATOM 78 CB SER A 6 -0.094 -8.820 7.157 1.00 0.00 C ATOM 79 OG SER A 6 0.675 -9.869 7.736 1.00 0.00 O ATOM 0 HA SER A 6 1.419 -7.322 7.770 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.155 -8.991 7.341 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.044 -8.810 6.076 1.00 0.00 H new ATOM 0 HG SER A 6 0.949 -9.612 8.641 1.00 0.00 H new ATOM 85 N ALA A 7 0.452 -6.052 5.793 1.00 0.00 N ATOM 86 CA ALA A 7 -0.025 -5.208 4.735 1.00 0.00 C ATOM 87 C ALA A 7 -0.731 -6.020 3.667 1.00 0.00 C ATOM 88 O ALA A 7 -0.527 -7.219 3.522 1.00 0.00 O ATOM 89 CB ALA A 7 1.179 -4.506 4.084 1.00 0.00 C ATOM 0 H ALA A 7 1.413 -6.366 5.658 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.726 -4.488 5.156 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.831 -3.861 3.277 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.698 -3.906 4.831 1.00 0.00 H new ATOM 0 HB3 ALA A 7 1.862 -5.254 3.681 1.00 0.00 H new ATOM 95 N CYS A 8 -1.557 -5.355 2.854 1.00 0.00 N ATOM 96 CA CYS A 8 -1.890 -5.836 1.531 1.00 0.00 C ATOM 97 C CYS A 8 -1.350 -4.809 0.551 1.00 0.00 C ATOM 98 O CYS A 8 -1.535 -3.604 0.724 1.00 0.00 O ATOM 99 CB CYS A 8 -3.412 -6.063 1.342 1.00 0.00 C ATOM 100 SG CYS A 8 -3.918 -6.413 -0.372 1.00 0.00 S ATOM 0 H CYS A 8 -2.006 -4.474 3.103 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.441 -6.815 1.364 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.724 -6.893 1.976 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.944 -5.178 1.691 1.00 0.00 H new ATOM 105 N CYS A 9 -0.639 -5.260 -0.501 1.00 0.00 N ATOM 106 CA CYS A 9 -0.166 -4.385 -1.549 1.00 0.00 C ATOM 107 C CYS A 9 -0.343 -5.080 -2.890 1.00 0.00 C ATOM 108 O CYS A 9 0.306 -6.076 -3.163 1.00 0.00 O ATOM 109 CB CYS A 9 1.338 -4.100 -1.331 1.00 0.00 C ATOM 110 SG CYS A 9 1.961 -2.615 -2.176 1.00 0.00 S ATOM 0 H CYS A 9 -0.386 -6.239 -0.632 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.728 -3.451 -1.533 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.523 -3.997 -0.262 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.910 -4.963 -1.672 1.00 0.00 H new ATOM 115 N ASP A 10 -1.247 -4.603 -3.774 1.00 0.00 N ATOM 116 CA ASP A 10 -1.410 -5.224 -5.086 1.00 0.00 C ATOM 117 C ASP A 10 -0.608 -4.544 -6.190 1.00 0.00 C ATOM 118 O ASP A 10 -0.282 -5.169 -7.193 1.00 0.00 O ATOM 119 CB ASP A 10 -2.905 -5.234 -5.510 1.00 0.00 C ATOM 120 CG ASP A 10 -3.618 -6.501 -5.047 1.00 0.00 C ATOM 121 OD1 ASP A 10 -3.972 -7.418 -5.762 1.00 0.00 O ATOM 122 OD2 ASP A 10 -3.790 -6.531 -3.685 1.00 0.00 O ATOM 0 H ASP A 10 -1.859 -3.806 -3.599 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.029 -6.239 -4.970 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.407 -4.361 -5.092 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.976 -5.153 -6.595 1.00 0.00 H new ATOM 128 N THR A 11 -0.271 -3.251 -6.042 1.00 0.00 N ATOM 129 CA THR A 11 0.094 -2.400 -7.167 1.00 0.00 C ATOM 130 C THR A 11 0.884 -1.253 -6.588 1.00 0.00 C ATOM 131 O THR A 11 0.434 -0.549 -5.680 1.00 0.00 O ATOM 132 CB THR A 11 -1.120 -1.755 -7.854 1.00 0.00 C ATOM 133 OG1 THR A 11 -2.064 -2.730 -8.277 1.00 0.00 O ATOM 134 CG2 THR A 11 -0.696 -0.993 -9.111 1.00 0.00 C ATOM 0 H THR A 11 -0.247 -2.776 -5.139 1.00 0.00 H new ATOM 0 HA THR A 11 0.625 -3.013 -7.896 1.00 0.00 H new ATOM 0 HB THR A 11 -1.563 -1.087 -7.115 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.823 -2.285 -8.708 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.573 -0.546 -9.579 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.010 -0.208 -8.840 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.223 -1.681 -9.811 1.00 0.00 H new ATOM 142 N CYS A 12 2.117 -1.041 -7.081 1.00 0.00 N ATOM 143 CA CYS A 12 3.139 -0.401 -6.295 1.00 0.00 C ATOM 144 C CYS A 12 4.239 0.233 -7.103 1.00 0.00 C ATOM 145 O CYS A 12 4.785 -0.315 -8.057 1.00 0.00 O ATOM 146 CB CYS A 12 3.748 -1.420 -5.300 1.00 0.00 C ATOM 147 SG CYS A 12 4.347 -2.963 -6.054 1.00 0.00 S ATOM 0 H CYS A 12 2.411 -1.310 -8.020 1.00 0.00 H new ATOM 0 HA CYS A 12 2.643 0.414 -5.768 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.576 -0.943 -4.776 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.996 -1.667 -4.550 1.00 0.00 H new ATOM 152 N LEU A 13 4.548 1.484 -6.728 1.00 0.00 N ATOM 153 CA LEU A 13 5.648 2.254 -7.242 1.00 0.00 C ATOM 154 C LEU A 13 6.883 1.889 -6.469 1.00 0.00 C ATOM 155 O LEU A 13 7.046 2.240 -5.300 1.00 0.00 O ATOM 156 CB LEU A 13 5.328 3.757 -7.167 1.00 0.00 C ATOM 157 CG LEU A 13 6.361 4.723 -7.787 1.00 0.00 C ATOM 158 CD1 LEU A 13 5.635 6.000 -8.216 1.00 0.00 C ATOM 159 CD2 LEU A 13 7.522 5.100 -6.855 1.00 0.00 C ATOM 0 H LEU A 13 4.005 1.991 -6.029 1.00 0.00 H new ATOM 0 HA LEU A 13 5.820 2.027 -8.294 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.369 3.925 -7.658 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.200 4.025 -6.118 1.00 0.00 H new ATOM 0 HG LEU A 13 6.809 4.197 -8.630 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.350 6.695 -8.657 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.869 5.753 -8.951 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.168 6.463 -7.346 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.198 5.781 -7.373 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.129 5.588 -5.963 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.064 4.200 -6.567 1.00 0.00 H new ATOM 171 N CYS A 14 7.765 1.111 -7.105 1.00 0.00 N ATOM 172 CA CYS A 14 9.115 0.921 -6.656 1.00 0.00 C ATOM 173 C CYS A 14 10.036 1.898 -7.343 1.00 0.00 C ATOM 174 O CYS A 14 10.026 2.047 -8.565 1.00 0.00 O ATOM 175 CB CYS A 14 9.611 -0.534 -6.791 1.00 0.00 C ATOM 176 SG CYS A 14 8.711 -1.768 -5.774 1.00 0.00 S ATOM 0 H CYS A 14 7.541 0.596 -7.956 1.00 0.00 H new ATOM 0 HA CYS A 14 9.126 1.125 -5.585 1.00 0.00 H new ATOM 0 HB2 CYS A 14 9.539 -0.829 -7.838 1.00 0.00 H new ATOM 0 HB3 CYS A 14 10.667 -0.567 -6.522 1.00 0.00 H new ATOM 181 N THR A 15 10.852 2.598 -6.546 1.00 0.00 N ATOM 182 CA THR A 15 11.837 3.559 -7.035 1.00 0.00 C ATOM 183 C THR A 15 13.101 2.918 -7.565 1.00 0.00 C ATOM 184 O THR A 15 13.503 1.830 -7.156 1.00 0.00 O ATOM 185 CB THR A 15 12.273 4.569 -5.978 1.00 0.00 C ATOM 186 OG1 THR A 15 12.676 3.935 -4.770 1.00 0.00 O ATOM 187 CG2 THR A 15 11.093 5.488 -5.641 1.00 0.00 C ATOM 0 H THR A 15 10.843 2.509 -5.530 1.00 0.00 H new ATOM 0 HA THR A 15 11.304 4.060 -7.843 1.00 0.00 H new ATOM 0 HB THR A 15 13.116 5.124 -6.389 1.00 0.00 H new ATOM 0 HG1 THR A 15 11.883 3.658 -4.265 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.400 6.212 -4.886 1.00 0.00 H new ATOM 0 HG22 THR A 15 10.774 6.015 -6.540 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.265 4.892 -5.257 1.00 0.00 H new ATOM 195 N ARG A 16 13.764 3.596 -8.516 1.00 0.00 N ATOM 196 CA ARG A 16 15.168 3.421 -8.820 1.00 0.00 C ATOM 197 C ARG A 16 15.991 4.232 -7.828 1.00 0.00 C ATOM 198 O ARG A 16 15.853 5.454 -7.773 1.00 0.00 O ATOM 199 CB ARG A 16 15.507 3.834 -10.269 1.00 0.00 C ATOM 200 CG ARG A 16 14.689 3.040 -11.294 1.00 0.00 C ATOM 201 CD ARG A 16 14.977 3.404 -12.751 1.00 0.00 C ATOM 202 NE ARG A 16 14.100 2.525 -13.585 1.00 0.00 N ATOM 203 CZ ARG A 16 14.197 2.454 -14.945 1.00 0.00 C ATOM 204 NH1 ARG A 16 15.079 3.231 -15.632 1.00 0.00 N ATOM 205 NH2 ARG A 16 13.395 1.584 -15.620 1.00 0.00 N ATOM 0 H ARG A 16 13.313 4.297 -9.103 1.00 0.00 H new ATOM 0 HA ARG A 16 15.410 2.362 -8.732 1.00 0.00 H new ATOM 0 HB2 ARG A 16 15.315 4.899 -10.398 1.00 0.00 H new ATOM 0 HB3 ARG A 16 16.570 3.677 -10.452 1.00 0.00 H new ATOM 0 HG2 ARG A 16 14.885 1.977 -11.152 1.00 0.00 H new ATOM 0 HG3 ARG A 16 13.629 3.198 -11.096 1.00 0.00 H new ATOM 0 HD2 ARG A 16 14.763 4.456 -12.938 1.00 0.00 H new ATOM 0 HD3 ARG A 16 16.028 3.244 -12.991 1.00 0.00 H new ATOM 0 HE ARG A 16 13.398 1.953 -13.116 1.00 0.00 H new ATOM 0 HH11 ARG A 16 15.683 3.882 -15.131 1.00 0.00 H new ATOM 0 HH12 ARG A 16 15.135 3.162 -16.648 1.00 0.00 H new ATOM 0 HH21 ARG A 16 12.735 0.998 -15.109 1.00 0.00 H new ATOM 0 HH22 ARG A 16 13.455 1.519 -16.636 1.00 0.00 H new ATOM 219 N SER A 17 16.844 3.589 -7.020 1.00 0.00 N ATOM 220 CA SER A 17 17.569 4.238 -5.940 1.00 0.00 C ATOM 221 C SER A 17 18.498 3.229 -5.285 1.00 0.00 C ATOM 222 O SER A 17 18.776 2.159 -5.823 1.00 0.00 O ATOM 223 CB SER A 17 16.641 4.865 -4.847 1.00 0.00 C ATOM 224 OG SER A 17 17.340 5.813 -4.037 1.00 0.00 O ATOM 0 H SER A 17 17.047 2.593 -7.106 1.00 0.00 H new ATOM 0 HA SER A 17 18.126 5.061 -6.388 1.00 0.00 H new ATOM 0 HB2 SER A 17 15.792 5.353 -5.327 1.00 0.00 H new ATOM 0 HB3 SER A 17 16.238 4.074 -4.215 1.00 0.00 H new ATOM 0 HG SER A 17 18.212 6.007 -4.439 1.00 0.00 H new ATOM 230 N GLN A 18 19.002 3.552 -4.086 1.00 0.00 N ATOM 231 CA GLN A 18 20.019 2.820 -3.372 1.00 0.00 C ATOM 232 C GLN A 18 19.891 3.121 -1.874 1.00 0.00 C ATOM 233 O GLN A 18 20.391 4.146 -1.396 1.00 0.00 O ATOM 234 CB GLN A 18 21.442 3.259 -3.804 1.00 0.00 C ATOM 235 CG GLN A 18 21.829 2.796 -5.226 1.00 0.00 C ATOM 236 CD GLN A 18 23.308 2.997 -5.512 1.00 0.00 C ATOM 237 OE1 GLN A 18 23.721 3.780 -6.373 1.00 0.00 O ATOM 238 NE2 GLN A 18 24.158 2.241 -4.787 1.00 0.00 N ATOM 0 H GLN A 18 18.685 4.376 -3.575 1.00 0.00 H new ATOM 0 HA GLN A 18 19.881 1.761 -3.590 1.00 0.00 H new ATOM 0 HB2 GLN A 18 21.508 4.346 -3.755 1.00 0.00 H new ATOM 0 HB3 GLN A 18 22.167 2.863 -3.093 1.00 0.00 H new ATOM 0 HG2 GLN A 18 21.578 1.742 -5.344 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.241 3.348 -5.959 1.00 0.00 H new ATOM 0 HE21 GLN A 18 23.795 1.601 -4.081 1.00 0.00 H new ATOM 0 HE22 GLN A 18 25.163 2.310 -4.945 1.00 0.00 H new ATOM 247 N PRO A 19 19.234 2.288 -1.076 1.00 0.00 N ATOM 248 CA PRO A 19 18.434 1.138 -1.494 1.00 0.00 C ATOM 249 C PRO A 19 17.173 1.568 -2.240 1.00 0.00 C ATOM 250 O PRO A 19 16.750 2.718 -2.075 1.00 0.00 O ATOM 251 CB PRO A 19 18.079 0.471 -0.153 1.00 0.00 C ATOM 252 CG PRO A 19 18.012 1.628 0.845 1.00 0.00 C ATOM 253 CD PRO A 19 19.133 2.543 0.362 1.00 0.00 C ATOM 0 HA PRO A 19 18.961 0.481 -2.186 1.00 0.00 H new ATOM 0 HB2 PRO A 19 17.128 -0.057 -0.212 1.00 0.00 H new ATOM 0 HB3 PRO A 19 18.833 -0.261 0.138 1.00 0.00 H new ATOM 0 HG2 PRO A 19 17.043 2.127 0.824 1.00 0.00 H new ATOM 0 HG3 PRO A 19 18.175 1.291 1.869 1.00 0.00 H new ATOM 0 HD2 PRO A 19 18.903 3.589 0.562 1.00 0.00 H new ATOM 0 HD3 PRO A 19 20.071 2.320 0.870 1.00 0.00 H new ATOM 261 N PRO A 20 16.542 0.748 -3.073 1.00 0.00 N ATOM 262 CA PRO A 20 15.234 1.068 -3.616 1.00 0.00 C ATOM 263 C PRO A 20 14.189 1.026 -2.527 1.00 0.00 C ATOM 264 O PRO A 20 14.424 0.513 -1.436 1.00 0.00 O ATOM 265 CB PRO A 20 15.010 -0.030 -4.661 1.00 0.00 C ATOM 266 CG PRO A 20 15.715 -1.245 -4.062 1.00 0.00 C ATOM 267 CD PRO A 20 16.938 -0.633 -3.367 1.00 0.00 C ATOM 0 HA PRO A 20 15.169 2.068 -4.044 1.00 0.00 H new ATOM 0 HB2 PRO A 20 13.949 -0.221 -4.821 1.00 0.00 H new ATOM 0 HB3 PRO A 20 15.434 0.244 -5.627 1.00 0.00 H new ATOM 0 HG2 PRO A 20 15.075 -1.775 -3.357 1.00 0.00 H new ATOM 0 HG3 PRO A 20 16.005 -1.962 -4.830 1.00 0.00 H new ATOM 0 HD2 PRO A 20 17.190 -1.176 -2.456 1.00 0.00 H new ATOM 0 HD3 PRO A 20 17.817 -0.665 -4.010 1.00 0.00 H new ATOM 275 N THR A 21 13.018 1.586 -2.813 1.00 0.00 N ATOM 276 CA THR A 21 12.137 2.092 -1.773 1.00 0.00 C ATOM 277 C THR A 21 10.785 2.138 -2.434 1.00 0.00 C ATOM 278 O THR A 21 10.652 2.631 -3.557 1.00 0.00 O ATOM 279 CB THR A 21 12.504 3.523 -1.348 1.00 0.00 C ATOM 280 OG1 THR A 21 13.844 3.632 -0.871 1.00 0.00 O ATOM 281 CG2 THR A 21 11.661 3.958 -0.160 1.00 0.00 C ATOM 0 H THR A 21 12.659 1.700 -3.761 1.00 0.00 H new ATOM 0 HA THR A 21 12.191 1.468 -0.881 1.00 0.00 H new ATOM 0 HB THR A 21 12.349 4.128 -2.241 1.00 0.00 H new ATOM 0 HG1 THR A 21 14.026 4.561 -0.616 1.00 0.00 H new ATOM 0 HG21 THR A 21 11.934 4.973 0.128 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.606 3.929 -0.433 1.00 0.00 H new ATOM 0 HG23 THR A 21 11.838 3.284 0.678 1.00 0.00 H new ATOM 289 N CYS A 22 9.755 1.537 -1.811 1.00 0.00 N ATOM 290 CA CYS A 22 8.567 1.169 -2.559 1.00 0.00 C ATOM 291 C CYS A 22 7.330 1.305 -1.710 1.00 0.00 C ATOM 292 O CYS A 22 7.389 1.308 -0.478 1.00 0.00 O ATOM 293 CB CYS A 22 8.716 -0.291 -3.093 1.00 0.00 C ATOM 294 SG CYS A 22 7.562 -0.773 -4.415 1.00 0.00 S ATOM 0 H CYS A 22 9.731 1.306 -0.818 1.00 0.00 H new ATOM 0 HA CYS A 22 8.460 1.848 -3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 22 9.734 -0.421 -3.460 1.00 0.00 H new ATOM 0 HB3 CYS A 22 8.588 -0.978 -2.257 1.00 0.00 H new ATOM 299 N ARG A 23 6.165 1.399 -2.376 1.00 0.00 N ATOM 300 CA ARG A 23 4.903 1.692 -1.728 1.00 0.00 C ATOM 301 C ARG A 23 3.783 1.599 -2.741 1.00 0.00 C ATOM 302 O ARG A 23 3.944 1.799 -3.945 1.00 0.00 O ATOM 303 CB ARG A 23 4.903 3.085 -1.041 1.00 0.00 C ATOM 304 CG ARG A 23 3.734 3.429 -0.095 1.00 0.00 C ATOM 305 CD ARG A 23 2.584 4.175 -0.781 1.00 0.00 C ATOM 306 NE ARG A 23 3.024 5.588 -0.881 1.00 0.00 N ATOM 307 CZ ARG A 23 2.513 6.537 -1.713 1.00 0.00 C ATOM 308 NH1 ARG A 23 1.573 6.277 -2.662 1.00 0.00 N ATOM 309 NH2 ARG A 23 3.010 7.791 -1.526 1.00 0.00 N ATOM 0 H ARG A 23 6.087 1.271 -3.385 1.00 0.00 H new ATOM 0 HA ARG A 23 4.750 0.953 -0.941 1.00 0.00 H new ATOM 0 HB2 ARG A 23 5.829 3.177 -0.474 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.932 3.843 -1.824 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.348 2.508 0.341 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.111 4.038 0.727 1.00 0.00 H new ATOM 0 HD2 ARG A 23 2.380 3.758 -1.767 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.664 4.092 -0.203 1.00 0.00 H new ATOM 0 HE ARG A 23 3.784 5.877 -0.266 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.214 5.329 -2.778 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.227 7.030 -3.257 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.711 7.959 -0.805 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.681 8.562 -2.107 1.00 0.00 H new ATOM 323 N CYS A 24 2.608 1.171 -2.253 1.00 0.00 N ATOM 324 CA CYS A 24 1.427 0.864 -3.016 1.00 0.00 C ATOM 325 C CYS A 24 0.707 2.103 -3.519 1.00 0.00 C ATOM 326 O CYS A 24 0.179 2.882 -2.732 1.00 0.00 O ATOM 327 CB CYS A 24 0.426 0.045 -2.146 1.00 0.00 C ATOM 328 SG CYS A 24 1.246 -1.125 -1.010 1.00 0.00 S ATOM 0 H CYS A 24 2.467 1.027 -1.253 1.00 0.00 H new ATOM 0 HA CYS A 24 1.764 0.290 -3.879 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.188 0.734 -1.566 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.247 -0.507 -2.802 1.00 0.00 H new ATOM 333 N VAL A 25 0.645 2.313 -4.851 1.00 0.00 N ATOM 334 CA VAL A 25 -0.227 3.300 -5.471 1.00 0.00 C ATOM 335 C VAL A 25 -1.700 3.027 -5.213 1.00 0.00 C ATOM 336 O VAL A 25 -2.552 3.908 -5.268 1.00 0.00 O ATOM 337 CB VAL A 25 0.066 3.521 -6.947 1.00 0.00 C ATOM 338 CG1 VAL A 25 1.526 3.991 -7.065 1.00 0.00 C ATOM 339 CG2 VAL A 25 -0.183 2.264 -7.797 1.00 0.00 C ATOM 0 H VAL A 25 1.209 1.791 -5.522 1.00 0.00 H new ATOM 0 HA VAL A 25 0.007 4.242 -4.975 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.616 4.275 -7.338 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.770 4.159 -8.114 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.655 4.919 -6.509 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.188 3.228 -6.656 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.042 2.480 -8.841 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.459 1.455 -7.447 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.227 1.964 -7.706 1.00 0.00 H new ATOM 349 N ASP A 26 -2.016 1.750 -4.925 1.00 0.00 N ATOM 350 CA ASP A 26 -3.354 1.266 -4.698 1.00 0.00 C ATOM 351 C ASP A 26 -3.968 1.786 -3.410 1.00 0.00 C ATOM 352 O ASP A 26 -3.487 1.517 -2.311 1.00 0.00 O ATOM 353 CB ASP A 26 -3.400 -0.288 -4.660 1.00 0.00 C ATOM 354 CG ASP A 26 -4.650 -0.862 -5.310 1.00 0.00 C ATOM 355 OD1 ASP A 26 -4.627 -1.543 -6.317 1.00 0.00 O ATOM 356 OD2 ASP A 26 -5.835 -0.605 -4.655 1.00 0.00 O ATOM 0 H ASP A 26 -1.310 1.018 -4.846 1.00 0.00 H new ATOM 0 HA ASP A 26 -3.936 1.643 -5.539 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.520 -0.684 -5.166 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -3.350 -0.622 -3.624 1.00 0.00 H new ATOM 362 N VAL A 27 -5.107 2.469 -3.553 1.00 0.00 N ATOM 363 CA VAL A 27 -5.975 2.876 -2.463 1.00 0.00 C ATOM 364 C VAL A 27 -6.566 1.686 -1.729 1.00 0.00 C ATOM 365 O VAL A 27 -6.844 0.632 -2.307 1.00 0.00 O ATOM 366 CB VAL A 27 -7.011 3.921 -2.907 1.00 0.00 C ATOM 367 CG1 VAL A 27 -7.392 3.809 -4.391 1.00 0.00 C ATOM 368 CG2 VAL A 27 -8.318 3.910 -2.096 1.00 0.00 C ATOM 0 H VAL A 27 -5.456 2.760 -4.466 1.00 0.00 H new ATOM 0 HA VAL A 27 -5.357 3.387 -1.724 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.488 4.859 -2.722 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.127 4.576 -4.637 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.503 3.947 -5.006 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.817 2.824 -4.584 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.990 4.679 -2.478 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.795 2.934 -2.187 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.097 4.109 -1.047 1.00 0.00 H new ATOM 378 N ARG A 28 -6.688 1.824 -0.397 1.00 0.00 N ATOM 379 CA ARG A 28 -7.250 0.830 0.475 1.00 0.00 C ATOM 380 C ARG A 28 -8.509 1.346 1.136 1.00 0.00 C ATOM 381 O ARG A 28 -8.795 2.540 1.169 1.00 0.00 O ATOM 382 CB ARG A 28 -6.214 0.437 1.544 1.00 0.00 C ATOM 383 CG ARG A 28 -5.094 -0.443 0.974 1.00 0.00 C ATOM 384 CD ARG A 28 -5.551 -1.898 0.820 1.00 0.00 C ATOM 385 NE ARG A 28 -4.575 -2.623 -0.058 1.00 0.00 N ATOM 386 CZ ARG A 28 -4.806 -2.862 -1.384 1.00 0.00 C ATOM 387 NH1 ARG A 28 -5.983 -2.519 -1.979 1.00 0.00 N ATOM 388 NH2 ARG A 28 -3.835 -3.455 -2.136 1.00 0.00 N ATOM 0 H ARG A 28 -6.383 2.663 0.097 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.511 -0.047 -0.117 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.780 1.339 1.975 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.714 -0.095 2.353 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.781 -0.054 0.005 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.225 -0.400 1.631 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.610 -2.380 1.796 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.550 -1.935 0.385 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.701 -2.952 0.352 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.719 -2.072 -1.433 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.128 -2.709 -2.971 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.947 -3.716 -1.708 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.997 -3.638 -3.126 1.00 0.00 H new ATOM 402 N GLU A 29 -9.320 0.407 1.656 1.00 0.00 N ATOM 403 CA GLU A 29 -10.397 0.644 2.593 1.00 0.00 C ATOM 404 C GLU A 29 -10.016 1.430 3.833 1.00 0.00 C ATOM 405 O GLU A 29 -10.742 2.306 4.296 1.00 0.00 O ATOM 406 CB GLU A 29 -11.036 -0.697 2.969 1.00 0.00 C ATOM 407 CG GLU A 29 -11.697 -1.399 1.761 1.00 0.00 C ATOM 408 CD GLU A 29 -12.771 -2.367 2.218 1.00 0.00 C ATOM 409 OE1 GLU A 29 -12.685 -3.581 2.250 1.00 0.00 O ATOM 410 OE2 GLU A 29 -13.905 -1.721 2.648 1.00 0.00 O ATOM 0 H GLU A 29 -9.225 -0.579 1.413 1.00 0.00 H new ATOM 0 HA GLU A 29 -11.112 1.287 2.080 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -10.275 -1.352 3.393 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.785 -0.534 3.744 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -12.133 -0.653 1.096 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -10.940 -1.934 1.187 1.00 0.00 H new ATOM 418 N SER A 30 -8.825 1.112 4.368 1.00 0.00 N ATOM 419 CA SER A 30 -8.350 1.610 5.641 1.00 0.00 C ATOM 420 C SER A 30 -6.839 1.669 5.608 1.00 0.00 C ATOM 421 O SER A 30 -6.207 1.631 4.555 1.00 0.00 O ATOM 422 CB SER A 30 -8.765 0.716 6.861 1.00 0.00 C ATOM 423 OG SER A 30 -10.177 0.523 6.934 1.00 0.00 O ATOM 0 H SER A 30 -8.163 0.488 3.907 1.00 0.00 H new ATOM 0 HA SER A 30 -8.805 2.591 5.780 1.00 0.00 H new ATOM 0 HB2 SER A 30 -8.271 -0.253 6.784 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.415 1.179 7.784 1.00 0.00 H new ATOM 0 HG SER A 30 -10.391 -0.040 7.707 1.00 0.00 H new ATOM 429 N CYS A 31 -6.191 1.765 6.781 1.00 0.00 N ATOM 430 CA CYS A 31 -4.759 1.643 6.905 1.00 0.00 C ATOM 431 C CYS A 31 -4.358 0.223 7.280 1.00 0.00 C ATOM 432 O CYS A 31 -5.181 -0.624 7.615 1.00 0.00 O ATOM 433 CB CYS A 31 -4.282 2.631 7.992 1.00 0.00 C ATOM 434 SG CYS A 31 -4.346 4.335 7.365 1.00 0.00 S ATOM 0 H CYS A 31 -6.666 1.931 7.668 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.293 1.874 5.947 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.910 2.538 8.878 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.264 2.386 8.295 1.00 0.00 H new ATOM 439 N HIS A 32 -3.043 -0.068 7.210 1.00 0.00 N ATOM 440 CA HIS A 32 -2.488 -1.305 7.702 1.00 0.00 C ATOM 441 C HIS A 32 -1.305 -0.987 8.577 1.00 0.00 C ATOM 442 O HIS A 32 -0.559 -0.049 8.308 1.00 0.00 O ATOM 443 CB HIS A 32 -2.041 -2.261 6.574 1.00 0.00 C ATOM 444 CG HIS A 32 -0.974 -1.756 5.647 1.00 0.00 C ATOM 445 ND1 HIS A 32 0.335 -1.737 6.029 1.00 0.00 N ATOM 446 CD2 HIS A 32 -1.018 -1.356 4.355 1.00 0.00 C ATOM 447 CE1 HIS A 32 1.067 -1.333 5.011 1.00 0.00 C ATOM 448 NE2 HIS A 32 0.275 -1.103 3.972 1.00 0.00 N ATOM 0 H HIS A 32 -2.350 0.563 6.806 1.00 0.00 H new ATOM 0 HA HIS A 32 -3.273 -1.817 8.259 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.686 -3.184 7.031 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -2.917 -2.517 5.978 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -1.902 -1.255 3.743 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.140 -1.209 5.021 1.00 0.00 H new ATOM 0 HE2 HIS A 32 0.575 -0.792 3.048 1.00 0.00 H new ATOM 457 N SER A 33 -1.081 -1.794 9.616 1.00 0.00 N ATOM 458 CA SER A 33 -0.102 -1.507 10.652 1.00 0.00 C ATOM 459 C SER A 33 1.354 -1.606 10.273 1.00 0.00 C ATOM 460 O SER A 33 2.198 -0.988 10.910 1.00 0.00 O ATOM 461 CB SER A 33 -0.266 -2.463 11.844 1.00 0.00 C ATOM 462 OG SER A 33 -1.561 -2.302 12.405 1.00 0.00 O ATOM 0 H SER A 33 -1.581 -2.671 9.758 1.00 0.00 H new ATOM 0 HA SER A 33 -0.321 -0.463 10.874 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.124 -3.494 11.519 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.496 -2.258 12.596 1.00 0.00 H new ATOM 0 HG SER A 33 -1.667 -2.913 13.164 1.00 0.00 H new ATOM 468 N ALA A 34 1.715 -2.383 9.235 1.00 0.00 N ATOM 469 CA ALA A 34 3.088 -2.517 8.789 1.00 0.00 C ATOM 470 C ALA A 34 3.762 -1.212 8.363 1.00 0.00 C ATOM 471 O ALA A 34 4.975 -1.049 8.463 1.00 0.00 O ATOM 472 CB ALA A 34 3.161 -3.553 7.650 1.00 0.00 C ATOM 0 H ALA A 34 1.050 -2.932 8.689 1.00 0.00 H new ATOM 0 HA ALA A 34 3.651 -2.853 9.660 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.193 -3.653 7.315 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.801 -4.517 8.011 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.540 -3.223 6.817 1.00 0.00 H new ATOM 478 N CYS A 35 2.971 -0.225 7.906 1.00 0.00 N ATOM 479 CA CYS A 35 3.447 1.108 7.616 1.00 0.00 C ATOM 480 C CYS A 35 3.305 2.029 8.817 1.00 0.00 C ATOM 481 O CYS A 35 2.601 1.715 9.770 1.00 0.00 O ATOM 482 CB CYS A 35 2.728 1.654 6.361 1.00 0.00 C ATOM 483 SG CYS A 35 1.017 2.245 6.592 1.00 0.00 S ATOM 0 H CYS A 35 1.974 -0.348 7.731 1.00 0.00 H new ATOM 0 HA CYS A 35 4.515 1.064 7.401 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.321 2.476 5.959 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.718 0.869 5.605 1.00 0.00 H new ATOM 488 N ASP A 36 4.001 3.181 8.821 1.00 0.00 N ATOM 489 CA ASP A 36 4.081 4.018 10.013 1.00 0.00 C ATOM 490 C ASP A 36 3.269 5.300 9.904 1.00 0.00 C ATOM 491 O ASP A 36 2.706 5.767 10.887 1.00 0.00 O ATOM 492 CB ASP A 36 5.563 4.338 10.346 1.00 0.00 C ATOM 493 CG ASP A 36 6.321 3.025 10.328 1.00 0.00 C ATOM 494 OD1 ASP A 36 6.012 2.024 10.950 1.00 0.00 O ATOM 495 OD2 ASP A 36 7.380 3.004 9.450 1.00 0.00 O ATOM 0 H ASP A 36 4.509 3.544 8.015 1.00 0.00 H new ATOM 0 HA ASP A 36 3.639 3.444 10.827 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.980 5.033 9.617 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.643 4.815 11.323 1.00 0.00 H new ATOM 501 N LYS A 37 3.183 5.916 8.710 1.00 0.00 N ATOM 502 CA LYS A 37 2.360 7.077 8.483 1.00 0.00 C ATOM 503 C LYS A 37 1.316 6.778 7.430 1.00 0.00 C ATOM 504 O LYS A 37 1.619 6.455 6.278 1.00 0.00 O ATOM 505 CB LYS A 37 3.206 8.273 7.998 1.00 0.00 C ATOM 506 CG LYS A 37 2.418 9.585 7.868 1.00 0.00 C ATOM 507 CD LYS A 37 2.037 10.177 9.231 1.00 0.00 C ATOM 508 CE LYS A 37 1.180 11.437 9.122 1.00 0.00 C ATOM 509 NZ LYS A 37 -0.190 11.114 8.673 1.00 0.00 N ATOM 0 H LYS A 37 3.693 5.606 7.883 1.00 0.00 H new ATOM 0 HA LYS A 37 1.884 7.330 9.430 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.033 8.425 8.692 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.643 8.027 7.030 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.014 10.310 7.314 1.00 0.00 H new ATOM 0 HG3 LYS A 37 1.513 9.406 7.287 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.496 9.426 9.807 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.946 10.411 9.785 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.140 11.938 10.089 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.640 12.134 8.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -0.456 11.744 7.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -0.226 10.126 8.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -0.854 11.244 9.463 1.00 0.00 H new ATOM 523 N CYS A 38 0.038 6.945 7.782 1.00 0.00 N ATOM 524 CA CYS A 38 -1.051 6.582 6.931 1.00 0.00 C ATOM 525 C CYS A 38 -2.217 7.468 7.273 1.00 0.00 C ATOM 526 O CYS A 38 -2.491 7.797 8.427 1.00 0.00 O ATOM 527 CB CYS A 38 -1.422 5.116 7.250 1.00 0.00 C ATOM 528 SG CYS A 38 -2.711 4.403 6.174 1.00 0.00 S ATOM 0 H CYS A 38 -0.251 7.341 8.677 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.792 6.690 5.878 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.524 4.503 7.173 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.759 5.058 8.285 1.00 0.00 H new ATOM 533 N VAL A 39 -2.882 7.950 6.221 1.00 0.00 N ATOM 534 CA VAL A 39 -3.935 8.916 6.301 1.00 0.00 C ATOM 535 C VAL A 39 -5.119 8.234 5.679 1.00 0.00 C ATOM 536 O VAL A 39 -4.951 7.487 4.717 1.00 0.00 O ATOM 537 CB VAL A 39 -3.522 10.104 5.462 1.00 0.00 C ATOM 538 CG1 VAL A 39 -4.646 11.127 5.323 1.00 0.00 C ATOM 539 CG2 VAL A 39 -2.313 10.779 6.125 1.00 0.00 C ATOM 0 H VAL A 39 -2.681 7.657 5.265 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.153 9.255 7.314 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.274 9.743 4.464 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -4.304 11.963 4.713 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -5.507 10.659 4.847 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.930 11.491 6.310 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -2.004 11.638 5.530 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.586 11.111 7.127 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.489 10.068 6.190 1.00 0.00 H new ATOM 549 N CYS A 40 -6.333 8.438 6.213 1.00 0.00 N ATOM 550 CA CYS A 40 -7.503 7.737 5.765 1.00 0.00 C ATOM 551 C CYS A 40 -8.700 8.629 5.928 1.00 0.00 C ATOM 552 O CYS A 40 -8.740 9.518 6.785 1.00 0.00 O ATOM 553 CB CYS A 40 -7.628 6.454 6.607 1.00 0.00 C ATOM 554 SG CYS A 40 -8.863 5.214 6.116 1.00 0.00 S ATOM 0 H CYS A 40 -6.511 9.100 6.969 1.00 0.00 H new ATOM 0 HA CYS A 40 -7.434 7.466 4.712 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -6.653 5.966 6.615 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -7.845 6.750 7.633 1.00 0.00 H new ATOM 559 N ALA A 41 -9.722 8.411 5.093 1.00 0.00 N ATOM 560 CA ALA A 41 -10.786 9.363 4.956 1.00 0.00 C ATOM 561 C ALA A 41 -11.915 8.843 4.095 1.00 0.00 C ATOM 562 O ALA A 41 -11.770 8.006 3.204 1.00 0.00 O ATOM 563 CB ALA A 41 -10.257 10.623 4.242 1.00 0.00 C ATOM 0 H ALA A 41 -9.818 7.579 4.510 1.00 0.00 H new ATOM 0 HA ALA A 41 -11.150 9.568 5.963 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -11.064 11.348 4.137 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.450 11.062 4.828 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.882 10.352 3.255 1.00 0.00 H new ATOM 569 N TYR A 42 -13.107 9.386 4.390 1.00 0.00 N ATOM 570 CA TYR A 42 -14.421 8.900 4.035 1.00 0.00 C ATOM 571 C TYR A 42 -14.882 9.301 2.654 1.00 0.00 C ATOM 572 O TYR A 42 -16.057 9.177 2.309 1.00 0.00 O ATOM 573 CB TYR A 42 -15.432 9.454 5.075 1.00 0.00 C ATOM 574 CG TYR A 42 -15.393 10.972 5.172 1.00 0.00 C ATOM 575 CD1 TYR A 42 -16.087 11.788 4.255 1.00 0.00 C ATOM 576 CD2 TYR A 42 -14.596 11.601 6.144 1.00 0.00 C ATOM 577 CE1 TYR A 42 -15.969 13.184 4.292 1.00 0.00 C ATOM 578 CE2 TYR A 42 -14.463 12.992 6.171 1.00 0.00 C ATOM 579 CZ TYR A 42 -15.152 13.784 5.250 1.00 0.00 C ATOM 580 OH TYR A 42 -15.019 15.180 5.293 1.00 0.00 O ATOM 0 H TYR A 42 -13.165 10.250 4.929 1.00 0.00 H new ATOM 0 HA TYR A 42 -14.367 7.811 4.034 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -16.439 9.136 4.804 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -15.215 9.025 6.053 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -16.721 11.329 3.511 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -14.080 11.002 6.879 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -16.509 13.793 3.582 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -13.824 13.457 6.908 1.00 0.00 H new ATOM 0 HH TYR A 42 -14.413 15.429 6.022 1.00 0.00 H new ATOM 590 N SER A 43 -13.925 9.808 1.883 1.00 0.00 N ATOM 591 CA SER A 43 -14.017 10.601 0.682 1.00 0.00 C ATOM 592 C SER A 43 -14.740 9.954 -0.482 1.00 0.00 C ATOM 593 O SER A 43 -15.376 8.907 -0.394 1.00 0.00 O ATOM 594 CB SER A 43 -12.580 10.979 0.225 1.00 0.00 C ATOM 595 OG SER A 43 -11.817 11.488 1.319 1.00 0.00 O ATOM 0 H SER A 43 -12.947 9.646 2.125 1.00 0.00 H new ATOM 0 HA SER A 43 -14.620 11.467 0.953 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.084 10.103 -0.193 1.00 0.00 H new ATOM 0 HB3 SER A 43 -12.630 11.726 -0.568 1.00 0.00 H new ATOM 0 HG SER A 43 -10.916 11.718 1.010 1.00 0.00 H new ATOM 601 N ASN A 44 -14.639 10.581 -1.653 1.00 0.00 N ATOM 602 CA ASN A 44 -15.299 10.141 -2.846 1.00 0.00 C ATOM 603 C ASN A 44 -14.383 10.554 -4.001 1.00 0.00 C ATOM 604 O ASN A 44 -14.384 11.717 -4.411 1.00 0.00 O ATOM 605 CB ASN A 44 -16.668 10.843 -2.892 1.00 0.00 C ATOM 606 CG ASN A 44 -17.521 10.420 -4.075 1.00 0.00 C ATOM 607 OD1 ASN A 44 -17.679 11.194 -5.024 1.00 0.00 O ATOM 608 ND2 ASN A 44 -18.101 9.204 -4.044 1.00 0.00 N ATOM 0 H ASN A 44 -14.081 11.425 -1.784 1.00 0.00 H new ATOM 0 HA ASN A 44 -15.475 9.067 -2.896 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -17.208 10.631 -1.969 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -16.514 11.921 -2.931 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -18.690 8.900 -4.819 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -17.951 8.588 -3.245 1.00 0.00 H new ATOM 615 N PRO A 45 -13.543 9.667 -4.519 1.00 0.00 N ATOM 616 CA PRO A 45 -13.389 8.277 -4.099 1.00 0.00 C ATOM 617 C PRO A 45 -12.768 8.146 -2.712 1.00 0.00 C ATOM 618 O PRO A 45 -11.983 9.030 -2.355 1.00 0.00 O ATOM 619 CB PRO A 45 -12.479 7.696 -5.187 1.00 0.00 C ATOM 620 CG PRO A 45 -11.587 8.872 -5.592 1.00 0.00 C ATOM 621 CD PRO A 45 -12.545 10.062 -5.512 1.00 0.00 C ATOM 0 HA PRO A 45 -14.343 7.758 -4.005 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -11.890 6.860 -4.810 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -13.056 7.323 -6.033 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -10.739 8.988 -4.917 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -11.181 8.746 -6.596 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -12.024 10.971 -5.210 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -13.006 10.265 -6.478 1.00 0.00 H new ATOM 629 N PRO A 46 -13.105 7.155 -1.882 1.00 0.00 N ATOM 630 CA PRO A 46 -12.578 7.044 -0.527 1.00 0.00 C ATOM 631 C PRO A 46 -11.100 6.754 -0.562 1.00 0.00 C ATOM 632 O PRO A 46 -10.610 6.186 -1.534 1.00 0.00 O ATOM 633 CB PRO A 46 -13.402 5.927 0.113 1.00 0.00 C ATOM 634 CG PRO A 46 -13.861 5.074 -1.066 1.00 0.00 C ATOM 635 CD PRO A 46 -14.062 6.091 -2.190 1.00 0.00 C ATOM 0 HA PRO A 46 -12.665 7.963 0.052 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -12.806 5.346 0.816 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.250 6.327 0.669 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -13.116 4.324 -1.332 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.784 4.540 -0.839 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -13.867 5.649 -3.167 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -15.085 6.468 -2.209 1.00 0.00 H new ATOM 643 N GLN A 47 -10.351 7.222 0.443 1.00 0.00 N ATOM 644 CA GLN A 47 -8.945 7.436 0.240 1.00 0.00 C ATOM 645 C GLN A 47 -8.199 7.139 1.497 1.00 0.00 C ATOM 646 O GLN A 47 -8.389 7.801 2.515 1.00 0.00 O ATOM 647 CB GLN A 47 -8.682 8.906 -0.165 1.00 0.00 C ATOM 648 CG GLN A 47 -8.382 9.070 -1.657 1.00 0.00 C ATOM 649 CD GLN A 47 -7.019 8.496 -2.030 1.00 0.00 C ATOM 650 OE1 GLN A 47 -6.011 8.614 -1.329 1.00 0.00 O ATOM 651 NE2 GLN A 47 -7.004 7.853 -3.214 1.00 0.00 N ATOM 0 H GLN A 47 -10.698 7.450 1.375 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.605 6.773 -0.556 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -9.552 9.510 0.094 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.843 9.292 0.413 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -9.157 8.573 -2.240 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -8.415 10.127 -1.920 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -7.860 7.777 -3.764 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -6.137 7.442 -3.560 1.00 0.00 H new ATOM 660 N CYS A 48 -7.286 6.159 1.436 1.00 0.00 N ATOM 661 CA CYS A 48 -6.560 5.713 2.584 1.00 0.00 C ATOM 662 C CYS A 48 -5.330 5.036 2.045 1.00 0.00 C ATOM 663 O CYS A 48 -5.394 4.071 1.280 1.00 0.00 O ATOM 664 CB CYS A 48 -7.333 4.683 3.462 1.00 0.00 C ATOM 665 SG CYS A 48 -8.944 5.276 4.090 1.00 0.00 S ATOM 0 H CYS A 48 -7.046 5.666 0.576 1.00 0.00 H new ATOM 0 HA CYS A 48 -6.360 6.571 3.226 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.497 3.778 2.878 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.707 4.406 4.310 1.00 0.00 H new ATOM 670 N GLN A 49 -4.163 5.598 2.392 1.00 0.00 N ATOM 671 CA GLN A 49 -2.896 5.138 1.909 1.00 0.00 C ATOM 672 C GLN A 49 -1.812 5.415 2.922 1.00 0.00 C ATOM 673 O GLN A 49 -1.875 6.344 3.729 1.00 0.00 O ATOM 674 CB GLN A 49 -2.492 5.759 0.548 1.00 0.00 C ATOM 675 CG GLN A 49 -2.214 7.274 0.569 1.00 0.00 C ATOM 676 CD GLN A 49 -1.671 7.741 -0.784 1.00 0.00 C ATOM 677 OE1 GLN A 49 -2.253 7.501 -1.841 1.00 0.00 O ATOM 678 NE2 GLN A 49 -0.494 8.406 -0.752 1.00 0.00 N ATOM 0 H GLN A 49 -4.095 6.394 3.026 1.00 0.00 H new ATOM 0 HA GLN A 49 -3.007 4.065 1.755 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.600 5.248 0.185 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.287 5.563 -0.172 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -3.131 7.814 0.805 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.496 7.507 1.355 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -0.036 8.590 0.141 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -0.064 8.724 -1.621 1.00 0.00 H new ATOM 687 N CYS A 50 -0.757 4.586 2.867 1.00 0.00 N ATOM 688 CA CYS A 50 0.427 4.717 3.687 1.00 0.00 C ATOM 689 C CYS A 50 1.393 5.681 3.035 1.00 0.00 C ATOM 690 O CYS A 50 2.171 5.298 2.173 1.00 0.00 O ATOM 691 CB CYS A 50 1.174 3.370 3.814 1.00 0.00 C ATOM 692 SG CYS A 50 0.240 2.115 4.730 1.00 0.00 S ATOM 0 H CYS A 50 -0.717 3.790 2.230 1.00 0.00 H new ATOM 0 HA CYS A 50 0.102 5.065 4.668 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.397 2.991 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.129 3.538 4.312 1.00 0.00 H new ATOM 697 N TYR A 51 1.340 6.962 3.429 1.00 0.00 N ATOM 698 CA TYR A 51 2.146 8.050 2.899 1.00 0.00 C ATOM 699 C TYR A 51 3.635 7.796 2.848 1.00 0.00 C ATOM 700 O TYR A 51 4.316 8.096 1.875 1.00 0.00 O ATOM 701 CB TYR A 51 1.834 9.385 3.621 1.00 0.00 C ATOM 702 CG TYR A 51 0.871 10.152 2.756 1.00 0.00 C ATOM 703 CD1 TYR A 51 -0.518 9.990 2.893 1.00 0.00 C ATOM 704 CD2 TYR A 51 1.351 10.954 1.706 1.00 0.00 C ATOM 705 CE1 TYR A 51 -1.401 10.630 2.017 1.00 0.00 C ATOM 706 CE2 TYR A 51 0.472 11.586 0.825 1.00 0.00 C ATOM 707 CZ TYR A 51 -0.906 11.417 0.971 1.00 0.00 C ATOM 708 OH TYR A 51 -1.786 11.981 0.029 1.00 0.00 O ATOM 0 H TYR A 51 0.701 7.273 4.161 1.00 0.00 H new ATOM 0 HA TYR A 51 1.845 8.122 1.854 1.00 0.00 H new ATOM 0 HB2 TYR A 51 1.401 9.197 4.604 1.00 0.00 H new ATOM 0 HB3 TYR A 51 2.748 9.958 3.779 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -0.908 9.365 3.683 1.00 0.00 H new ATOM 0 HD2 TYR A 51 2.416 11.083 1.579 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -2.467 10.517 2.148 1.00 0.00 H new ATOM 0 HE2 TYR A 51 0.858 12.206 0.030 1.00 0.00 H new ATOM 0 HH TYR A 51 -1.275 12.498 -0.628 1.00 0.00 H new ATOM 718 N ASP A 52 4.165 7.215 3.938 1.00 0.00 N ATOM 719 CA ASP A 52 5.570 6.860 4.037 1.00 0.00 C ATOM 720 C ASP A 52 5.996 5.748 3.080 1.00 0.00 C ATOM 721 O ASP A 52 5.597 4.591 3.223 1.00 0.00 O ATOM 722 CB ASP A 52 6.007 6.558 5.502 1.00 0.00 C ATOM 723 CG ASP A 52 5.413 5.327 6.188 1.00 0.00 C ATOM 724 OD1 ASP A 52 5.817 4.835 7.224 1.00 0.00 O ATOM 725 OD2 ASP A 52 4.300 4.784 5.572 1.00 0.00 O ATOM 0 H ASP A 52 3.622 6.983 4.769 1.00 0.00 H new ATOM 0 HA ASP A 52 6.107 7.752 3.714 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.092 6.455 5.513 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.763 7.429 6.110 1.00 0.00 H new ATOM 731 N THR A 53 6.819 6.097 2.088 1.00 0.00 N ATOM 732 CA THR A 53 7.340 5.190 1.084 1.00 0.00 C ATOM 733 C THR A 53 8.633 4.611 1.596 1.00 0.00 C ATOM 734 O THR A 53 9.599 5.329 1.853 1.00 0.00 O ATOM 735 CB THR A 53 7.518 5.905 -0.251 1.00 0.00 C ATOM 736 OG1 THR A 53 6.237 6.272 -0.731 1.00 0.00 O ATOM 737 CG2 THR A 53 8.150 5.038 -1.343 1.00 0.00 C ATOM 0 H THR A 53 7.147 7.055 1.965 1.00 0.00 H new ATOM 0 HA THR A 53 6.636 4.378 0.905 1.00 0.00 H new ATOM 0 HB THR A 53 8.180 6.749 -0.059 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.330 6.736 -1.589 1.00 0.00 H new ATOM 0 HG21 THR A 53 8.242 5.619 -2.261 1.00 0.00 H new ATOM 0 HG22 THR A 53 9.138 4.709 -1.020 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.520 4.168 -1.526 1.00 0.00 H new ATOM 745 N HIS A 54 8.679 3.282 1.852 1.00 0.00 N ATOM 746 CA HIS A 54 9.779 2.732 2.621 1.00 0.00 C ATOM 747 C HIS A 54 10.190 1.344 2.200 1.00 0.00 C ATOM 748 O HIS A 54 11.246 1.167 1.607 1.00 0.00 O ATOM 749 CB HIS A 54 9.549 2.813 4.147 1.00 0.00 C ATOM 750 CG HIS A 54 10.785 2.561 4.949 1.00 0.00 C ATOM 751 ND1 HIS A 54 10.735 2.604 6.309 1.00 0.00 N ATOM 752 CD2 HIS A 54 12.078 2.353 4.598 1.00 0.00 C ATOM 753 CE1 HIS A 54 11.953 2.431 6.775 1.00 0.00 C ATOM 754 NE2 HIS A 54 12.789 2.272 5.762 1.00 0.00 N ATOM 0 H HIS A 54 7.983 2.604 1.541 1.00 0.00 H new ATOM 0 HA HIS A 54 10.622 3.382 2.385 1.00 0.00 H new ATOM 0 HB2 HIS A 54 9.158 3.800 4.396 1.00 0.00 H new ATOM 0 HB3 HIS A 54 8.787 2.087 4.431 1.00 0.00 H new ATOM 0 HD2 HIS A 54 12.469 2.268 3.595 1.00 0.00 H new ATOM 0 HE1 HIS A 54 12.227 2.420 7.820 1.00 0.00 H new ATOM 0 HE2 HIS A 54 13.794 2.115 5.837 1.00 0.00 H new ATOM 763 N LYS A 55 9.401 0.314 2.547 1.00 0.00 N ATOM 764 CA LYS A 55 9.828 -1.056 2.431 1.00 0.00 C ATOM 765 C LYS A 55 9.632 -1.613 1.026 1.00 0.00 C ATOM 766 O LYS A 55 9.502 -0.882 0.046 1.00 0.00 O ATOM 767 CB LYS A 55 9.072 -1.905 3.486 1.00 0.00 C ATOM 768 CG LYS A 55 9.135 -1.351 4.924 1.00 0.00 C ATOM 769 CD LYS A 55 7.822 -0.682 5.366 1.00 0.00 C ATOM 770 CE LYS A 55 7.891 0.016 6.734 1.00 0.00 C ATOM 771 NZ LYS A 55 8.225 -0.945 7.811 1.00 0.00 N ATOM 0 H LYS A 55 8.455 0.426 2.913 1.00 0.00 H new ATOM 0 HA LYS A 55 10.900 -1.101 2.620 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.027 -1.985 3.187 1.00 0.00 H new ATOM 0 HB3 LYS A 55 9.482 -2.915 3.482 1.00 0.00 H new ATOM 0 HG2 LYS A 55 9.372 -2.163 5.611 1.00 0.00 H new ATOM 0 HG3 LYS A 55 9.947 -0.627 4.994 1.00 0.00 H new ATOM 0 HD2 LYS A 55 7.531 0.050 4.613 1.00 0.00 H new ATOM 0 HD3 LYS A 55 7.037 -1.437 5.397 1.00 0.00 H new ATOM 0 HE2 LYS A 55 8.640 0.807 6.704 1.00 0.00 H new ATOM 0 HE3 LYS A 55 6.934 0.491 6.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 8.248 -0.448 8.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 7.505 -1.695 7.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 9.157 -1.367 7.623 1.00 0.00 H new ATOM 785 N PHE A 56 9.592 -2.948 0.892 1.00 0.00 N ATOM 786 CA PHE A 56 9.381 -3.635 -0.366 1.00 0.00 C ATOM 787 C PHE A 56 7.906 -3.629 -0.779 1.00 0.00 C ATOM 788 O PHE A 56 7.023 -3.169 -0.051 1.00 0.00 O ATOM 789 CB PHE A 56 9.986 -5.075 -0.341 1.00 0.00 C ATOM 790 CG PHE A 56 9.435 -5.919 0.787 1.00 0.00 C ATOM 791 CD1 PHE A 56 9.928 -5.812 2.102 1.00 0.00 C ATOM 792 CD2 PHE A 56 8.406 -6.839 0.533 1.00 0.00 C ATOM 793 CE1 PHE A 56 9.364 -6.562 3.140 1.00 0.00 C ATOM 794 CE2 PHE A 56 7.851 -7.602 1.565 1.00 0.00 C ATOM 795 CZ PHE A 56 8.318 -7.452 2.874 1.00 0.00 C ATOM 0 H PHE A 56 9.710 -3.583 1.681 1.00 0.00 H new ATOM 0 HA PHE A 56 9.919 -3.080 -1.135 1.00 0.00 H new ATOM 0 HB2 PHE A 56 9.781 -5.567 -1.292 1.00 0.00 H new ATOM 0 HB3 PHE A 56 11.070 -5.008 -0.244 1.00 0.00 H new ATOM 0 HD1 PHE A 56 10.750 -5.144 2.311 1.00 0.00 H new ATOM 0 HD2 PHE A 56 8.037 -6.959 -0.475 1.00 0.00 H new ATOM 0 HE1 PHE A 56 9.737 -6.454 4.148 1.00 0.00 H new ATOM 0 HE2 PHE A 56 7.062 -8.307 1.351 1.00 0.00 H new ATOM 0 HZ PHE A 56 7.873 -8.021 3.677 1.00 0.00 H new ATOM 805 N CYS A 57 7.585 -4.135 -1.987 1.00 0.00 N ATOM 806 CA CYS A 57 6.210 -4.330 -2.399 1.00 0.00 C ATOM 807 C CYS A 57 5.686 -5.619 -1.801 1.00 0.00 C ATOM 808 O CYS A 57 6.108 -6.717 -2.148 1.00 0.00 O ATOM 809 CB CYS A 57 6.054 -4.332 -3.939 1.00 0.00 C ATOM 810 SG CYS A 57 4.325 -4.292 -4.518 1.00 0.00 S ATOM 0 H CYS A 57 8.274 -4.412 -2.686 1.00 0.00 H new ATOM 0 HA CYS A 57 5.622 -3.490 -2.030 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.582 -3.470 -4.347 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.539 -5.222 -4.340 1.00 0.00 H new ATOM 815 N TYR A 58 4.774 -5.482 -0.828 1.00 0.00 N ATOM 816 CA TYR A 58 4.247 -6.594 -0.057 1.00 0.00 C ATOM 817 C TYR A 58 3.419 -7.566 -0.878 1.00 0.00 C ATOM 818 O TYR A 58 3.052 -7.319 -2.024 1.00 0.00 O ATOM 819 CB TYR A 58 3.343 -6.074 1.096 1.00 0.00 C ATOM 820 CG TYR A 58 3.496 -6.876 2.352 1.00 0.00 C ATOM 821 CD1 TYR A 58 4.659 -6.736 3.126 1.00 0.00 C ATOM 822 CD2 TYR A 58 2.463 -7.704 2.823 1.00 0.00 C ATOM 823 CE1 TYR A 58 4.783 -7.402 4.348 1.00 0.00 C ATOM 824 CE2 TYR A 58 2.592 -8.378 4.039 1.00 0.00 C ATOM 825 CZ TYR A 58 3.751 -8.229 4.802 1.00 0.00 C ATOM 826 OH TYR A 58 3.881 -8.890 6.033 1.00 0.00 O ATOM 0 H TYR A 58 4.383 -4.579 -0.558 1.00 0.00 H new ATOM 0 HA TYR A 58 5.123 -7.121 0.321 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.587 -5.032 1.302 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.301 -6.101 0.777 1.00 0.00 H new ATOM 0 HD1 TYR A 58 5.464 -6.108 2.774 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.562 -7.820 2.240 1.00 0.00 H new ATOM 0 HE1 TYR A 58 5.676 -7.278 4.942 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.794 -9.015 4.390 1.00 0.00 H new ATOM 0 HH TYR A 58 3.077 -9.424 6.204 1.00 0.00 H new ATOM 836 N LYS A 59 3.077 -8.698 -0.254 1.00 0.00 N ATOM 837 CA LYS A 59 2.072 -9.635 -0.710 1.00 0.00 C ATOM 838 C LYS A 59 0.731 -9.013 -1.081 1.00 0.00 C ATOM 839 O LYS A 59 0.259 -8.026 -0.499 1.00 0.00 O ATOM 840 CB LYS A 59 1.832 -10.770 0.307 1.00 0.00 C ATOM 841 CG LYS A 59 3.024 -11.712 0.557 1.00 0.00 C ATOM 842 CD LYS A 59 3.281 -12.741 -0.559 1.00 0.00 C ATOM 843 CE LYS A 59 4.228 -12.278 -1.676 1.00 0.00 C ATOM 844 NZ LYS A 59 4.444 -13.360 -2.660 1.00 0.00 N ATOM 0 H LYS A 59 3.518 -8.989 0.619 1.00 0.00 H new ATOM 0 HA LYS A 59 2.501 -10.037 -1.628 1.00 0.00 H new ATOM 0 HB2 LYS A 59 1.541 -10.324 1.258 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.988 -11.367 -0.037 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.923 -11.110 0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.857 -12.246 1.492 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.692 -13.645 -0.109 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.325 -13.013 -1.006 1.00 0.00 H new ATOM 0 HE2 LYS A 59 3.810 -11.404 -2.175 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.183 -11.974 -1.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 5.087 -13.027 -3.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.864 -14.184 -2.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 3.533 -13.632 -3.083 1.00 0.00 H new ATOM 858 N ALA A 60 0.090 -9.610 -2.091 1.00 0.00 N ATOM 859 CA ALA A 60 -1.127 -9.126 -2.660 1.00 0.00 C ATOM 860 C ALA A 60 -2.310 -9.958 -2.237 1.00 0.00 C ATOM 861 O ALA A 60 -2.441 -11.144 -2.541 1.00 0.00 O ATOM 862 CB ALA A 60 -0.983 -9.153 -4.181 1.00 0.00 C ATOM 0 H ALA A 60 0.430 -10.465 -2.532 1.00 0.00 H new ATOM 0 HA ALA A 60 -1.307 -8.111 -2.307 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.901 -8.787 -4.640 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -0.150 -8.516 -4.479 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -0.795 -10.175 -4.511 1.00 0.00 H new ATOM 868 N CYS A 61 -3.239 -9.321 -1.517 1.00 0.00 N ATOM 869 CA CYS A 61 -4.525 -9.871 -1.198 1.00 0.00 C ATOM 870 C CYS A 61 -5.474 -9.806 -2.377 1.00 0.00 C ATOM 871 O CYS A 61 -5.112 -9.540 -3.518 1.00 0.00 O ATOM 872 CB CYS A 61 -5.137 -9.162 0.046 1.00 0.00 C ATOM 873 SG CYS A 61 -5.657 -7.420 -0.170 1.00 0.00 S ATOM 0 H CYS A 61 -3.096 -8.385 -1.138 1.00 0.00 H new ATOM 0 HA CYS A 61 -4.378 -10.924 -0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -6.003 -9.737 0.373 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -4.406 -9.201 0.853 1.00 0.00 H new ATOM 878 N HIS A 62 -6.748 -10.072 -2.109 1.00 0.00 N ATOM 879 CA HIS A 62 -7.835 -9.814 -3.013 1.00 0.00 C ATOM 880 C HIS A 62 -8.847 -9.033 -2.198 1.00 0.00 C ATOM 881 O HIS A 62 -8.738 -8.976 -0.977 1.00 0.00 O ATOM 882 CB HIS A 62 -8.435 -11.151 -3.493 1.00 0.00 C ATOM 883 CG HIS A 62 -7.351 -12.130 -3.839 1.00 0.00 C ATOM 884 ND1 HIS A 62 -6.620 -12.042 -4.988 1.00 0.00 N ATOM 885 CD2 HIS A 62 -6.780 -13.090 -3.074 1.00 0.00 C ATOM 886 CE1 HIS A 62 -5.643 -12.931 -4.929 1.00 0.00 C ATOM 887 NE2 HIS A 62 -5.717 -13.584 -3.777 1.00 0.00 N ATOM 0 H HIS A 62 -7.049 -10.486 -1.227 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.524 -9.263 -3.900 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -9.073 -11.569 -2.714 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.067 -10.979 -4.364 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -7.103 -13.406 -2.093 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.902 -13.099 -5.697 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -5.089 -14.327 -3.469 1.00 0.00 H new