USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 310 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 Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 30:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 21 HIS : no HD1:sc= -0.0301 X(o=-0.03,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.66 X(o=-0.66,f=-0.34) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 35 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0323) USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 5 5.728 8.702 -0.213 1.00 0.00 N ATOM 60 CA PRO A 5 4.604 7.874 0.291 1.00 0.00 C ATOM 61 C PRO A 5 4.493 6.515 -0.431 1.00 0.00 C ATOM 62 O PRO A 5 3.947 5.553 0.114 1.00 0.00 O ATOM 63 CB PRO A 5 3.360 8.734 0.016 1.00 0.00 C ATOM 64 CG PRO A 5 3.833 9.839 -0.868 1.00 0.00 C ATOM 65 CD PRO A 5 5.271 10.058 -0.536 1.00 0.00 C ATOM 0 HA PRO A 5 4.736 7.622 1.343 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.577 8.150 -0.469 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.939 9.124 0.943 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.713 9.574 -1.919 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.253 10.746 -0.700 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.822 10.484 -1.375 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.395 10.740 0.305 1.00 0.00 H new ATOM 73 N ARG A 6 5.027 6.453 -1.650 1.00 0.00 N ATOM 74 CA ARG A 6 5.095 5.221 -2.421 1.00 0.00 C ATOM 75 C ARG A 6 5.810 4.111 -1.645 1.00 0.00 C ATOM 76 O ARG A 6 5.338 2.972 -1.616 1.00 0.00 O ATOM 77 CB ARG A 6 5.777 5.459 -3.780 1.00 0.00 C ATOM 78 CG ARG A 6 6.043 4.189 -4.581 1.00 0.00 C ATOM 79 CD ARG A 6 6.431 4.496 -6.014 1.00 0.00 C ATOM 80 NE ARG A 6 5.298 5.044 -6.776 1.00 0.00 N ATOM 81 CZ ARG A 6 5.286 5.286 -8.094 1.00 0.00 C ATOM 82 NH1 ARG A 6 6.398 5.148 -8.816 1.00 0.00 N ATOM 83 NH2 ARG A 6 4.155 5.678 -8.684 1.00 0.00 N ATOM 0 H ARG A 6 5.425 7.261 -2.129 1.00 0.00 H new ATOM 0 HA ARG A 6 4.072 4.893 -2.603 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.152 6.125 -4.375 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.723 5.974 -3.613 1.00 0.00 H new ATOM 0 HG2 ARG A 6 6.840 3.619 -4.103 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.152 3.561 -4.573 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.256 5.209 -6.024 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.790 3.587 -6.497 1.00 0.00 H new ATOM 0 HE ARG A 6 4.447 5.258 -6.256 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.266 4.856 -8.366 1.00 0.00 H new ATOM 0 HH12 ARG A 6 6.381 5.334 -9.819 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.305 5.792 -8.132 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.141 5.863 -9.687 1.00 0.00 H new ATOM 97 N THR A 7 6.897 4.460 -0.956 1.00 0.00 N ATOM 98 CA THR A 7 7.674 3.479 -0.228 1.00 0.00 C ATOM 99 C THR A 7 6.842 2.869 0.913 1.00 0.00 C ATOM 100 O THR A 7 7.049 1.716 1.277 1.00 0.00 O ATOM 101 CB THR A 7 9.041 4.063 0.317 1.00 0.00 C ATOM 102 OG1 THR A 7 9.930 2.996 0.694 1.00 0.00 O ATOM 103 CG2 THR A 7 8.844 4.955 1.537 1.00 0.00 C ATOM 0 H THR A 7 7.252 5.414 -0.892 1.00 0.00 H new ATOM 0 HA THR A 7 7.934 2.691 -0.935 1.00 0.00 H new ATOM 0 HB THR A 7 9.464 4.656 -0.494 1.00 0.00 H new ATOM 0 HG1 THR A 7 10.771 3.373 1.027 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.810 5.331 1.873 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.200 5.794 1.274 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.380 4.379 2.338 1.00 0.00 H new ATOM 111 N GLU A 8 5.861 3.629 1.414 1.00 0.00 N ATOM 112 CA GLU A 8 5.035 3.186 2.516 1.00 0.00 C ATOM 113 C GLU A 8 4.113 2.056 2.084 1.00 0.00 C ATOM 114 O GLU A 8 4.131 0.963 2.675 1.00 0.00 O ATOM 115 CB GLU A 8 4.205 4.340 3.100 1.00 0.00 C ATOM 116 CG GLU A 8 5.020 5.506 3.633 1.00 0.00 C ATOM 117 CD GLU A 8 4.160 6.539 4.334 1.00 0.00 C ATOM 118 OE1 GLU A 8 3.809 6.328 5.510 1.00 0.00 O ATOM 119 OE2 GLU A 8 3.848 7.602 3.735 1.00 0.00 O ATOM 0 H GLU A 8 5.628 4.558 1.063 1.00 0.00 H new ATOM 0 HA GLU A 8 5.706 2.819 3.293 1.00 0.00 H new ATOM 0 HB2 GLU A 8 3.530 4.710 2.328 1.00 0.00 H new ATOM 0 HB3 GLU A 8 3.584 3.950 3.907 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.773 5.132 4.327 1.00 0.00 H new ATOM 0 HG3 GLU A 8 5.553 5.980 2.809 1.00 0.00 H new ATOM 126 N TYR A 9 3.341 2.280 1.031 1.00 0.00 N ATOM 127 CA TYR A 9 2.377 1.280 0.617 1.00 0.00 C ATOM 128 C TYR A 9 3.082 0.094 -0.060 1.00 0.00 C ATOM 129 O TYR A 9 2.618 -1.044 0.011 1.00 0.00 O ATOM 130 CB TYR A 9 1.276 1.889 -0.278 1.00 0.00 C ATOM 131 CG TYR A 9 1.483 1.707 -1.754 1.00 0.00 C ATOM 132 CD1 TYR A 9 2.317 2.534 -2.481 1.00 0.00 C ATOM 133 CD2 TYR A 9 0.836 0.686 -2.411 1.00 0.00 C ATOM 134 CE1 TYR A 9 2.497 2.340 -3.830 1.00 0.00 C ATOM 135 CE2 TYR A 9 1.007 0.485 -3.740 1.00 0.00 C ATOM 136 CZ TYR A 9 1.838 1.311 -4.459 1.00 0.00 C ATOM 137 OH TYR A 9 2.012 1.108 -5.811 1.00 0.00 O ATOM 0 H TYR A 9 3.363 3.126 0.461 1.00 0.00 H new ATOM 0 HA TYR A 9 1.878 0.900 1.509 1.00 0.00 H new ATOM 0 HB2 TYR A 9 0.319 1.445 -0.003 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.205 2.956 -0.065 1.00 0.00 H new ATOM 0 HD1 TYR A 9 2.833 3.342 -1.984 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.179 0.032 -1.857 1.00 0.00 H new ATOM 0 HE1 TYR A 9 3.151 2.991 -4.391 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.490 -0.324 -4.235 1.00 0.00 H new ATOM 0 HH TYR A 9 2.909 1.403 -6.073 1.00 0.00 H new ATOM 147 N GLU A 10 4.219 0.366 -0.691 1.00 0.00 N ATOM 148 CA GLU A 10 4.999 -0.671 -1.341 1.00 0.00 C ATOM 149 C GLU A 10 5.580 -1.603 -0.265 1.00 0.00 C ATOM 150 O GLU A 10 5.620 -2.820 -0.432 1.00 0.00 O ATOM 151 CB GLU A 10 6.103 -0.032 -2.193 1.00 0.00 C ATOM 152 CG GLU A 10 6.882 -0.991 -3.077 1.00 0.00 C ATOM 153 CD GLU A 10 6.017 -1.671 -4.110 1.00 0.00 C ATOM 154 OE1 GLU A 10 5.660 -1.038 -5.118 1.00 0.00 O ATOM 155 OE2 GLU A 10 5.702 -2.851 -3.954 1.00 0.00 O ATOM 0 H GLU A 10 4.619 1.301 -0.764 1.00 0.00 H new ATOM 0 HA GLU A 10 4.369 -1.261 -2.007 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.653 0.734 -2.825 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.804 0.474 -1.529 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.680 -0.446 -3.581 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.357 -1.748 -2.453 1.00 0.00 H new ATOM 162 N ALA A 11 5.961 -1.016 0.876 1.00 0.00 N ATOM 163 CA ALA A 11 6.465 -1.786 2.009 1.00 0.00 C ATOM 164 C ALA A 11 5.356 -2.653 2.591 1.00 0.00 C ATOM 165 O ALA A 11 5.615 -3.729 3.133 1.00 0.00 O ATOM 166 CB ALA A 11 7.033 -0.873 3.077 1.00 0.00 C ATOM 0 H ALA A 11 5.928 -0.009 1.035 1.00 0.00 H new ATOM 0 HA ALA A 11 7.268 -2.431 1.652 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.401 -1.472 3.910 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.853 -0.290 2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.253 -0.199 3.432 1.00 0.00 H new ATOM 172 N CYS A 12 4.124 -2.176 2.472 1.00 0.00 N ATOM 173 CA CYS A 12 2.949 -2.930 2.888 1.00 0.00 C ATOM 174 C CYS A 12 2.837 -4.217 2.075 1.00 0.00 C ATOM 175 O CYS A 12 2.592 -5.292 2.631 1.00 0.00 O ATOM 176 CB CYS A 12 1.681 -2.088 2.734 1.00 0.00 C ATOM 177 SG CYS A 12 0.129 -3.011 2.957 1.00 0.00 S ATOM 0 H CYS A 12 3.911 -1.257 2.085 1.00 0.00 H new ATOM 0 HA CYS A 12 3.059 -3.188 3.941 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.711 -1.273 3.457 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.680 -1.634 1.743 1.00 0.00 H new ATOM 182 N ARG A 13 3.063 -4.105 0.765 1.00 0.00 N ATOM 183 CA ARG A 13 3.056 -5.259 -0.128 1.00 0.00 C ATOM 184 C ARG A 13 4.102 -6.266 0.321 1.00 0.00 C ATOM 185 O ARG A 13 3.809 -7.459 0.460 1.00 0.00 O ATOM 186 CB ARG A 13 3.341 -4.837 -1.562 1.00 0.00 C ATOM 187 CG ARG A 13 2.276 -3.970 -2.201 1.00 0.00 C ATOM 188 CD ARG A 13 2.705 -3.588 -3.593 1.00 0.00 C ATOM 189 NE ARG A 13 1.658 -2.926 -4.362 1.00 0.00 N ATOM 190 CZ ARG A 13 1.863 -2.316 -5.535 1.00 0.00 C ATOM 191 NH1 ARG A 13 3.098 -2.009 -5.932 1.00 0.00 N ATOM 192 NH2 ARG A 13 0.828 -1.968 -6.277 1.00 0.00 N ATOM 0 H ARG A 13 3.254 -3.218 0.299 1.00 0.00 H new ATOM 0 HA ARG A 13 2.067 -5.715 -0.089 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.288 -4.298 -1.584 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.470 -5.733 -2.169 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.328 -4.507 -2.236 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.113 -3.075 -1.601 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.571 -2.929 -3.530 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.025 -4.484 -4.125 1.00 0.00 H new ATOM 0 HE ARG A 13 0.711 -2.928 -3.982 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.896 -2.239 -5.340 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.245 -1.544 -6.828 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.120 -2.165 -5.955 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.976 -1.503 -7.172 1.00 0.00 H new ATOM 206 N VAL A 14 5.310 -5.761 0.593 1.00 0.00 N ATOM 207 CA VAL A 14 6.420 -6.581 1.081 1.00 0.00 C ATOM 208 C VAL A 14 6.025 -7.262 2.405 1.00 0.00 C ATOM 209 O VAL A 14 6.281 -8.453 2.615 1.00 0.00 O ATOM 210 CB VAL A 14 7.704 -5.730 1.320 1.00 0.00 C ATOM 211 CG1 VAL A 14 8.874 -6.613 1.716 1.00 0.00 C ATOM 212 CG2 VAL A 14 8.060 -4.908 0.095 1.00 0.00 C ATOM 0 H VAL A 14 5.544 -4.775 0.481 1.00 0.00 H new ATOM 0 HA VAL A 14 6.635 -7.328 0.317 1.00 0.00 H new ATOM 0 HB VAL A 14 7.491 -5.044 2.140 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.758 -5.996 1.877 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.632 -7.147 2.635 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.073 -7.331 0.921 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.960 -4.327 0.296 1.00 0.00 H new ATOM 0 HG22 VAL A 14 8.239 -5.573 -0.750 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.237 -4.233 -0.142 1.00 0.00 H new ATOM 222 N ARG A 15 5.374 -6.498 3.276 1.00 0.00 N ATOM 223 CA ARG A 15 4.914 -7.004 4.560 1.00 0.00 C ATOM 224 C ARG A 15 3.960 -8.149 4.341 1.00 0.00 C ATOM 225 O ARG A 15 4.126 -9.216 4.894 1.00 0.00 O ATOM 226 CB ARG A 15 4.204 -5.912 5.369 1.00 0.00 C ATOM 227 CG ARG A 15 3.737 -6.363 6.751 1.00 0.00 C ATOM 228 CD ARG A 15 3.035 -5.242 7.500 1.00 0.00 C ATOM 229 NE ARG A 15 1.772 -4.825 6.858 1.00 0.00 N ATOM 230 CZ ARG A 15 1.337 -3.553 6.785 1.00 0.00 C ATOM 231 NH1 ARG A 15 2.126 -2.555 7.155 1.00 0.00 N ATOM 232 NH2 ARG A 15 0.125 -3.284 6.313 1.00 0.00 N ATOM 0 H ARG A 15 5.152 -5.516 3.111 1.00 0.00 H new ATOM 0 HA ARG A 15 5.787 -7.340 5.120 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.879 -5.064 5.484 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.342 -5.559 4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 15 3.060 -7.211 6.648 1.00 0.00 H new ATOM 0 HG3 ARG A 15 4.594 -6.707 7.330 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.828 -5.567 8.520 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.703 -4.383 7.568 1.00 0.00 H new ATOM 0 HE ARG A 15 1.189 -5.551 6.441 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.067 -2.749 7.497 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.792 -1.593 7.098 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.482 -4.043 6.003 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.199 -2.318 6.260 1.00 0.00 H new ATOM 246 N CYS A 16 2.993 -7.928 3.498 1.00 0.00 N ATOM 247 CA CYS A 16 1.983 -8.908 3.226 1.00 0.00 C ATOM 248 C CYS A 16 2.506 -10.160 2.553 1.00 0.00 C ATOM 249 O CYS A 16 2.051 -11.241 2.863 1.00 0.00 O ATOM 250 CB CYS A 16 0.823 -8.303 2.471 1.00 0.00 C ATOM 251 SG CYS A 16 -0.081 -7.074 3.453 1.00 0.00 S ATOM 0 H CYS A 16 2.883 -7.058 2.977 1.00 0.00 H new ATOM 0 HA CYS A 16 1.619 -9.240 4.198 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.192 -7.834 1.559 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.139 -9.095 2.167 1.00 0.00 H new ATOM 256 N GLN A 17 3.478 -10.048 1.678 1.00 0.00 N ATOM 257 CA GLN A 17 3.973 -11.240 1.014 1.00 0.00 C ATOM 258 C GLN A 17 4.849 -12.077 1.949 1.00 0.00 C ATOM 259 O GLN A 17 5.029 -13.275 1.737 1.00 0.00 O ATOM 260 CB GLN A 17 4.668 -10.916 -0.307 1.00 0.00 C ATOM 261 CG GLN A 17 5.958 -10.145 -0.194 1.00 0.00 C ATOM 262 CD GLN A 17 6.404 -9.639 -1.535 1.00 0.00 C ATOM 263 OE1 GLN A 17 6.066 -8.533 -1.929 1.00 0.00 O ATOM 264 NE2 GLN A 17 7.127 -10.438 -2.266 1.00 0.00 N ATOM 0 H GLN A 17 3.933 -9.175 1.412 1.00 0.00 H new ATOM 0 HA GLN A 17 3.109 -11.853 0.758 1.00 0.00 H new ATOM 0 HB2 GLN A 17 4.869 -11.851 -0.829 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.978 -10.346 -0.929 1.00 0.00 H new ATOM 0 HG2 GLN A 17 5.825 -9.306 0.489 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.731 -10.784 0.233 1.00 0.00 H new ATOM 0 HE21 GLN A 17 7.393 -11.356 -1.908 1.00 0.00 H new ATOM 0 HE22 GLN A 17 7.427 -10.146 -3.196 1.00 0.00 H new ATOM 273 N VAL A 18 5.362 -11.453 2.991 1.00 0.00 N ATOM 274 CA VAL A 18 6.145 -12.171 3.973 1.00 0.00 C ATOM 275 C VAL A 18 5.266 -12.633 5.147 1.00 0.00 C ATOM 276 O VAL A 18 5.159 -13.826 5.412 1.00 0.00 O ATOM 277 CB VAL A 18 7.335 -11.325 4.494 1.00 0.00 C ATOM 278 CG1 VAL A 18 8.128 -12.084 5.549 1.00 0.00 C ATOM 279 CG2 VAL A 18 8.247 -10.931 3.343 1.00 0.00 C ATOM 0 H VAL A 18 5.251 -10.456 3.178 1.00 0.00 H new ATOM 0 HA VAL A 18 6.554 -13.050 3.474 1.00 0.00 H new ATOM 0 HB VAL A 18 6.930 -10.424 4.953 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.956 -11.466 5.896 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.478 -12.325 6.390 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.519 -13.005 5.117 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.078 -10.337 3.724 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.633 -11.829 2.861 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.684 -10.344 2.617 1.00 0.00 H new ATOM 289 N ALA A 19 4.610 -11.686 5.801 1.00 0.00 N ATOM 290 CA ALA A 19 3.816 -11.964 6.997 1.00 0.00 C ATOM 291 C ALA A 19 2.536 -12.722 6.679 1.00 0.00 C ATOM 292 O ALA A 19 2.235 -13.735 7.323 1.00 0.00 O ATOM 293 CB ALA A 19 3.497 -10.675 7.742 1.00 0.00 C ATOM 0 H ALA A 19 4.610 -10.705 5.522 1.00 0.00 H new ATOM 0 HA ALA A 19 4.421 -12.605 7.638 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.906 -10.904 8.629 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.425 -10.188 8.041 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.931 -10.009 7.091 1.00 0.00 H new ATOM 299 N GLU A 20 1.794 -12.256 5.690 1.00 0.00 N ATOM 300 CA GLU A 20 0.544 -12.899 5.330 1.00 0.00 C ATOM 301 C GLU A 20 0.860 -14.103 4.468 1.00 0.00 C ATOM 302 O GLU A 20 0.410 -15.213 4.744 1.00 0.00 O ATOM 303 CB GLU A 20 -0.379 -11.939 4.558 1.00 0.00 C ATOM 304 CG GLU A 20 -0.694 -10.630 5.267 1.00 0.00 C ATOM 305 CD GLU A 20 -1.414 -10.829 6.573 1.00 0.00 C ATOM 306 OE1 GLU A 20 -0.753 -11.028 7.598 1.00 0.00 O ATOM 307 OE2 GLU A 20 -2.657 -10.754 6.605 1.00 0.00 O ATOM 0 H GLU A 20 2.033 -11.441 5.126 1.00 0.00 H new ATOM 0 HA GLU A 20 0.024 -13.199 6.240 1.00 0.00 H new ATOM 0 HB2 GLU A 20 0.083 -11.711 3.597 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.316 -12.454 4.347 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.234 -10.089 5.449 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.304 -10.006 4.613 1.00 0.00 H new ATOM 314 N HIS A 21 1.647 -13.841 3.427 1.00 0.00 N ATOM 315 CA HIS A 21 2.138 -14.821 2.466 1.00 0.00 C ATOM 316 C HIS A 21 0.983 -15.593 1.812 1.00 0.00 C ATOM 317 O HIS A 21 0.495 -16.604 2.340 1.00 0.00 O ATOM 318 CB HIS A 21 3.185 -15.753 3.123 1.00 0.00 C ATOM 319 CG HIS A 21 3.925 -16.664 2.178 1.00 0.00 C ATOM 320 ND1 HIS A 21 5.263 -16.529 1.877 1.00 0.00 N ATOM 321 CD2 HIS A 21 3.504 -17.761 1.504 1.00 0.00 C ATOM 322 CE1 HIS A 21 5.609 -17.516 1.056 1.00 0.00 C ATOM 323 NE2 HIS A 21 4.572 -18.301 0.794 1.00 0.00 N ATOM 0 H HIS A 21 1.974 -12.897 3.223 1.00 0.00 H new ATOM 0 HA HIS A 21 2.644 -14.291 1.659 1.00 0.00 H new ATOM 0 HB2 HIS A 21 3.913 -15.138 3.652 1.00 0.00 H new ATOM 0 HB3 HIS A 21 2.682 -16.365 3.871 1.00 0.00 H new ATOM 0 HD2 HIS A 21 2.498 -18.154 1.516 1.00 0.00 H new ATOM 0 HE1 HIS A 21 6.602 -17.660 0.656 1.00 0.00 H new ATOM 0 HE2 HIS A 21 4.560 -19.128 0.197 1.00 0.00 H new ATOM 331 N GLY A 22 0.532 -15.094 0.691 1.00 0.00 N ATOM 332 CA GLY A 22 -0.559 -15.694 -0.016 1.00 0.00 C ATOM 333 C GLY A 22 -1.082 -14.765 -1.068 1.00 0.00 C ATOM 334 O GLY A 22 -1.018 -13.546 -0.894 1.00 0.00 O ATOM 0 H GLY A 22 0.914 -14.260 0.246 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.232 -16.626 -0.477 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.357 -15.947 0.683 1.00 0.00 H new ATOM 338 N VAL A 23 -1.603 -15.321 -2.139 1.00 0.00 N ATOM 339 CA VAL A 23 -2.122 -14.528 -3.252 1.00 0.00 C ATOM 340 C VAL A 23 -3.358 -13.758 -2.812 1.00 0.00 C ATOM 341 O VAL A 23 -3.436 -12.542 -2.969 1.00 0.00 O ATOM 342 CB VAL A 23 -2.457 -15.423 -4.476 1.00 0.00 C ATOM 343 CG1 VAL A 23 -3.001 -14.595 -5.638 1.00 0.00 C ATOM 344 CG2 VAL A 23 -1.227 -16.201 -4.911 1.00 0.00 C ATOM 0 H VAL A 23 -1.683 -16.329 -2.271 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.347 -13.823 -3.554 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.233 -16.127 -4.175 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.225 -15.251 -6.479 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -3.911 -14.082 -5.325 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.256 -13.859 -5.941 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.476 -16.824 -5.770 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.434 -15.505 -5.185 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.887 -16.833 -4.090 1.00 0.00 H new ATOM 354 N GLU A 24 -4.292 -14.479 -2.221 1.00 0.00 N ATOM 355 CA GLU A 24 -5.540 -13.926 -1.689 1.00 0.00 C ATOM 356 C GLU A 24 -5.218 -12.822 -0.693 1.00 0.00 C ATOM 357 O GLU A 24 -5.833 -11.760 -0.677 1.00 0.00 O ATOM 358 CB GLU A 24 -6.358 -15.007 -0.938 1.00 0.00 C ATOM 359 CG GLU A 24 -6.541 -16.344 -1.655 1.00 0.00 C ATOM 360 CD GLU A 24 -5.318 -17.230 -1.575 1.00 0.00 C ATOM 361 OE1 GLU A 24 -5.220 -18.031 -0.634 1.00 0.00 O ATOM 362 OE2 GLU A 24 -4.436 -17.135 -2.443 1.00 0.00 O ATOM 0 H GLU A 24 -4.210 -15.487 -2.091 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.121 -13.547 -2.530 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.874 -15.197 0.020 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -7.345 -14.598 -0.721 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.392 -16.869 -1.221 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.781 -16.159 -2.702 1.00 0.00 H new ATOM 369 N ARG A 25 -4.202 -13.080 0.091 1.00 0.00 N ATOM 370 CA ARG A 25 -3.786 -12.196 1.146 1.00 0.00 C ATOM 371 C ARG A 25 -3.153 -10.924 0.580 1.00 0.00 C ATOM 372 O ARG A 25 -3.349 -9.834 1.118 1.00 0.00 O ATOM 373 CB ARG A 25 -2.865 -12.944 2.103 1.00 0.00 C ATOM 374 CG ARG A 25 -3.532 -14.203 2.654 1.00 0.00 C ATOM 375 CD ARG A 25 -2.643 -15.003 3.584 1.00 0.00 C ATOM 376 NE ARG A 25 -3.310 -16.246 4.005 1.00 0.00 N ATOM 377 CZ ARG A 25 -2.749 -17.240 4.710 1.00 0.00 C ATOM 378 NH1 ARG A 25 -1.492 -17.149 5.118 1.00 0.00 N ATOM 379 NH2 ARG A 25 -3.459 -18.324 5.006 1.00 0.00 N ATOM 0 H ARG A 25 -3.633 -13.923 0.012 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.657 -11.869 1.715 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.945 -13.215 1.586 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.586 -12.288 2.928 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.440 -13.920 3.187 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -3.836 -14.837 1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.705 -15.240 3.082 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.393 -14.404 4.460 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.287 -16.362 3.736 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.943 -16.318 4.897 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.073 -17.909 5.654 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.428 -18.399 4.697 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.035 -19.081 5.542 1.00 0.00 H new ATOM 393 N GLN A 26 -2.437 -11.048 -0.533 1.00 0.00 N ATOM 394 CA GLN A 26 -1.895 -9.881 -1.200 1.00 0.00 C ATOM 395 C GLN A 26 -2.985 -9.109 -1.918 1.00 0.00 C ATOM 396 O GLN A 26 -2.928 -7.891 -1.991 1.00 0.00 O ATOM 397 CB GLN A 26 -0.740 -10.213 -2.132 1.00 0.00 C ATOM 398 CG GLN A 26 0.557 -10.527 -1.408 1.00 0.00 C ATOM 399 CD GLN A 26 1.715 -10.742 -2.357 1.00 0.00 C ATOM 400 OE1 GLN A 26 1.991 -11.871 -2.784 1.00 0.00 O ATOM 401 NE2 GLN A 26 2.384 -9.681 -2.720 1.00 0.00 N ATOM 0 H GLN A 26 -2.223 -11.937 -0.984 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.480 -9.241 -0.421 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -1.017 -11.067 -2.750 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.575 -9.372 -2.806 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.796 -9.710 -0.728 1.00 0.00 H new ATOM 0 HG3 GLN A 26 0.421 -11.420 -0.798 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.129 -8.766 -2.349 1.00 0.00 H new ATOM 0 HE22 GLN A 26 3.161 -9.767 -3.375 1.00 0.00 H new ATOM 410 N ARG A 27 -3.998 -9.818 -2.417 1.00 0.00 N ATOM 411 CA ARG A 27 -5.166 -9.173 -3.029 1.00 0.00 C ATOM 412 C ARG A 27 -5.874 -8.315 -1.984 1.00 0.00 C ATOM 413 O ARG A 27 -6.299 -7.179 -2.264 1.00 0.00 O ATOM 414 CB ARG A 27 -6.143 -10.212 -3.587 1.00 0.00 C ATOM 415 CG ARG A 27 -5.608 -11.020 -4.753 1.00 0.00 C ATOM 416 CD ARG A 27 -6.615 -12.062 -5.213 1.00 0.00 C ATOM 417 NE ARG A 27 -7.905 -11.461 -5.595 1.00 0.00 N ATOM 418 CZ ARG A 27 -8.915 -12.106 -6.191 1.00 0.00 C ATOM 419 NH1 ARG A 27 -8.812 -13.400 -6.491 1.00 0.00 N ATOM 420 NH2 ARG A 27 -10.039 -11.447 -6.473 1.00 0.00 N ATOM 0 H ARG A 27 -4.036 -10.837 -2.411 1.00 0.00 H new ATOM 0 HA ARG A 27 -4.823 -8.550 -3.855 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.422 -10.896 -2.786 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.053 -9.703 -3.903 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.369 -10.353 -5.581 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.680 -11.512 -4.462 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.206 -12.610 -6.062 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.776 -12.786 -4.414 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.039 -10.471 -5.388 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.957 -13.909 -6.266 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.588 -13.882 -6.945 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.124 -10.459 -6.235 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.814 -11.931 -6.927 1.00 0.00 H new ATOM 434 N ARG A 28 -5.970 -8.870 -0.782 1.00 0.00 N ATOM 435 CA ARG A 28 -6.525 -8.194 0.377 1.00 0.00 C ATOM 436 C ARG A 28 -5.722 -6.934 0.678 1.00 0.00 C ATOM 437 O ARG A 28 -6.276 -5.843 0.781 1.00 0.00 O ATOM 438 CB ARG A 28 -6.497 -9.137 1.586 1.00 0.00 C ATOM 439 CG ARG A 28 -6.976 -8.521 2.886 1.00 0.00 C ATOM 440 CD ARG A 28 -6.793 -9.483 4.046 1.00 0.00 C ATOM 441 NE ARG A 28 -7.126 -8.862 5.332 1.00 0.00 N ATOM 442 CZ ARG A 28 -6.674 -9.273 6.527 1.00 0.00 C ATOM 443 NH1 ARG A 28 -5.903 -10.354 6.622 1.00 0.00 N ATOM 444 NH2 ARG A 28 -7.004 -8.611 7.629 1.00 0.00 N ATOM 0 H ARG A 28 -5.657 -9.821 -0.585 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.557 -7.912 0.168 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.114 -10.008 1.364 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.477 -9.496 1.725 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.424 -7.601 3.081 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.028 -8.249 2.797 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.422 -10.360 3.893 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.761 -9.832 4.068 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.750 -8.055 5.317 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.652 -10.876 5.783 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.564 -10.660 7.534 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.603 -7.787 7.569 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.659 -8.926 8.536 1.00 0.00 H new ATOM 458 N CYS A 29 -4.412 -7.089 0.778 1.00 0.00 N ATOM 459 CA CYS A 29 -3.526 -5.981 1.062 1.00 0.00 C ATOM 460 C CYS A 29 -3.526 -4.932 -0.044 1.00 0.00 C ATOM 461 O CYS A 29 -3.347 -3.759 0.231 1.00 0.00 O ATOM 462 CB CYS A 29 -2.127 -6.476 1.364 1.00 0.00 C ATOM 463 SG CYS A 29 -2.002 -7.386 2.926 1.00 0.00 S ATOM 0 H CYS A 29 -3.938 -7.985 0.664 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.910 -5.483 1.952 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -1.795 -7.120 0.550 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.448 -5.624 1.394 1.00 0.00 H new ATOM 468 N GLN A 30 -3.753 -5.357 -1.275 1.00 0.00 N ATOM 469 CA GLN A 30 -3.867 -4.444 -2.409 1.00 0.00 C ATOM 470 C GLN A 30 -5.065 -3.522 -2.226 1.00 0.00 C ATOM 471 O GLN A 30 -4.985 -2.312 -2.470 1.00 0.00 O ATOM 472 CB GLN A 30 -4.009 -5.229 -3.709 1.00 0.00 C ATOM 473 CG GLN A 30 -4.256 -4.364 -4.928 1.00 0.00 C ATOM 474 CD GLN A 30 -4.279 -5.155 -6.193 1.00 0.00 C ATOM 475 OE1 GLN A 30 -5.326 -5.641 -6.627 1.00 0.00 O ATOM 476 NE2 GLN A 30 -3.143 -5.293 -6.797 1.00 0.00 N ATOM 0 H GLN A 30 -3.864 -6.341 -1.521 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.961 -3.840 -2.459 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.103 -5.814 -3.869 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.831 -5.937 -3.606 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.205 -3.841 -4.813 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.479 -3.603 -4.993 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.301 -4.874 -6.402 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.089 -5.821 -7.668 1.00 0.00 H new ATOM 485 N GLN A 31 -6.166 -4.098 -1.775 1.00 0.00 N ATOM 486 CA GLN A 31 -7.388 -3.347 -1.520 1.00 0.00 C ATOM 487 C GLN A 31 -7.157 -2.339 -0.406 1.00 0.00 C ATOM 488 O GLN A 31 -7.717 -1.254 -0.406 1.00 0.00 O ATOM 489 CB GLN A 31 -8.505 -4.299 -1.111 1.00 0.00 C ATOM 490 CG GLN A 31 -9.831 -3.623 -0.794 1.00 0.00 C ATOM 491 CD GLN A 31 -10.843 -4.604 -0.279 1.00 0.00 C ATOM 492 OE1 GLN A 31 -10.819 -5.774 -0.641 1.00 0.00 O ATOM 493 NE2 GLN A 31 -11.713 -4.160 0.585 1.00 0.00 N ATOM 0 H GLN A 31 -6.241 -5.095 -1.575 1.00 0.00 H new ATOM 0 HA GLN A 31 -7.672 -2.821 -2.431 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.662 -5.019 -1.914 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.182 -4.863 -0.236 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -9.673 -2.840 -0.052 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -10.217 -3.139 -1.691 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -11.701 -3.178 0.862 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -12.405 -4.794 0.984 1.00 0.00 H new ATOM 502 N VAL A 32 -6.330 -2.708 0.531 1.00 0.00 N ATOM 503 CA VAL A 32 -6.045 -1.859 1.651 1.00 0.00 C ATOM 504 C VAL A 32 -4.996 -0.803 1.291 1.00 0.00 C ATOM 505 O VAL A 32 -5.290 0.380 1.253 1.00 0.00 O ATOM 506 CB VAL A 32 -5.564 -2.681 2.884 1.00 0.00 C ATOM 507 CG1 VAL A 32 -5.309 -1.779 4.087 1.00 0.00 C ATOM 508 CG2 VAL A 32 -6.576 -3.757 3.238 1.00 0.00 C ATOM 0 H VAL A 32 -5.837 -3.601 0.540 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.975 -1.356 1.914 1.00 0.00 H new ATOM 0 HB VAL A 32 -4.622 -3.160 2.615 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -4.975 -2.383 4.930 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.540 -1.048 3.837 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.230 -1.260 4.355 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.222 -4.320 4.102 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -7.533 -3.292 3.476 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -6.701 -4.432 2.391 1.00 0.00 H new ATOM 518 N CYS A 33 -3.815 -1.243 0.957 1.00 0.00 N ATOM 519 CA CYS A 33 -2.682 -0.359 0.789 1.00 0.00 C ATOM 520 C CYS A 33 -2.674 0.495 -0.470 1.00 0.00 C ATOM 521 O CYS A 33 -2.335 1.683 -0.384 1.00 0.00 O ATOM 522 CB CYS A 33 -1.372 -1.077 1.078 1.00 0.00 C ATOM 523 SG CYS A 33 -1.294 -1.583 2.846 1.00 0.00 S ATOM 0 H CYS A 33 -3.604 -2.227 0.792 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.804 0.407 1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.282 -1.955 0.438 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.532 -0.423 0.843 1.00 0.00 H new ATOM 528 N GLU A 34 -3.053 -0.048 -1.628 1.00 0.00 N ATOM 529 CA GLU A 34 -3.160 0.805 -2.813 1.00 0.00 C ATOM 530 C GLU A 34 -4.231 1.859 -2.627 1.00 0.00 C ATOM 531 O GLU A 34 -4.068 3.008 -3.053 1.00 0.00 O ATOM 532 CB GLU A 34 -3.400 0.052 -4.127 1.00 0.00 C ATOM 533 CG GLU A 34 -2.157 -0.494 -4.801 1.00 0.00 C ATOM 534 CD GLU A 34 -1.692 -1.846 -4.315 1.00 0.00 C ATOM 535 OE1 GLU A 34 -1.535 -2.749 -5.179 1.00 0.00 O ATOM 536 OE2 GLU A 34 -1.448 -2.033 -3.131 1.00 0.00 O ATOM 0 H GLU A 34 -3.282 -1.032 -1.770 1.00 0.00 H new ATOM 0 HA GLU A 34 -2.180 1.273 -2.906 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.080 -0.777 -3.932 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.905 0.722 -4.823 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.345 -0.558 -5.873 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -1.346 0.221 -4.662 1.00 0.00 H new ATOM 543 N LYS A 35 -5.305 1.487 -1.953 1.00 0.00 N ATOM 544 CA LYS A 35 -6.379 2.418 -1.686 1.00 0.00 C ATOM 545 C LYS A 35 -5.931 3.445 -0.652 1.00 0.00 C ATOM 546 O LYS A 35 -6.267 4.618 -0.757 1.00 0.00 O ATOM 547 CB LYS A 35 -7.642 1.688 -1.255 1.00 0.00 C ATOM 548 CG LYS A 35 -8.850 2.584 -1.010 1.00 0.00 C ATOM 549 CD LYS A 35 -10.123 1.766 -0.799 1.00 0.00 C ATOM 550 CE LYS A 35 -10.012 0.821 0.388 1.00 0.00 C ATOM 551 NZ LYS A 35 -9.853 1.542 1.666 1.00 0.00 N ATOM 0 H LYS A 35 -5.453 0.548 -1.583 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.623 2.951 -2.605 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -7.900 0.956 -2.021 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -7.429 1.132 -0.342 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -8.669 3.209 -0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.984 3.255 -1.859 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.965 2.441 -0.646 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -10.336 1.191 -1.700 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.903 0.195 0.435 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.162 0.155 0.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.867 0.862 2.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.947 2.053 1.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -10.633 2.220 1.781 1.00 0.00 H new ATOM 565 N ARG A 36 -5.144 3.004 0.330 1.00 0.00 N ATOM 566 CA ARG A 36 -4.556 3.925 1.298 1.00 0.00 C ATOM 567 C ARG A 36 -3.697 4.945 0.596 1.00 0.00 C ATOM 568 O ARG A 36 -3.830 6.127 0.839 1.00 0.00 O ATOM 569 CB ARG A 36 -3.736 3.218 2.382 1.00 0.00 C ATOM 570 CG ARG A 36 -4.558 2.479 3.423 1.00 0.00 C ATOM 571 CD ARG A 36 -3.667 1.849 4.479 1.00 0.00 C ATOM 572 NE ARG A 36 -2.854 2.851 5.190 1.00 0.00 N ATOM 573 CZ ARG A 36 -1.920 2.574 6.119 1.00 0.00 C ATOM 574 NH1 ARG A 36 -1.737 1.333 6.534 1.00 0.00 N ATOM 575 NH2 ARG A 36 -1.195 3.546 6.649 1.00 0.00 N ATOM 0 H ARG A 36 -4.902 2.024 0.474 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.390 4.418 1.798 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.061 2.509 1.902 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.115 3.957 2.888 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.256 3.170 3.897 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.154 1.706 2.938 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.284 1.308 5.197 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.010 1.118 4.008 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.011 3.832 4.960 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.305 0.578 6.150 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.028 1.130 7.238 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.342 4.511 6.354 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.489 3.330 7.353 1.00 0.00 H new ATOM 589 N LEU A 37 -2.856 4.478 -0.314 1.00 0.00 N ATOM 590 CA LEU A 37 -1.973 5.341 -1.085 1.00 0.00 C ATOM 591 C LEU A 37 -2.808 6.276 -1.981 1.00 0.00 C ATOM 592 O LEU A 37 -2.479 7.454 -2.158 1.00 0.00 O ATOM 593 CB LEU A 37 -0.987 4.464 -1.901 1.00 0.00 C ATOM 594 CG LEU A 37 0.231 5.140 -2.586 1.00 0.00 C ATOM 595 CD1 LEU A 37 -0.152 5.948 -3.802 1.00 0.00 C ATOM 596 CD2 LEU A 37 1.001 6.002 -1.596 1.00 0.00 C ATOM 0 H LEU A 37 -2.766 3.487 -0.540 1.00 0.00 H new ATOM 0 HA LEU A 37 -1.384 5.974 -0.422 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.603 3.693 -1.234 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.561 3.957 -2.677 1.00 0.00 H new ATOM 0 HG LEU A 37 0.876 4.333 -2.933 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.741 6.396 -4.237 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.626 5.297 -4.537 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -0.848 6.735 -3.511 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.850 6.465 -2.100 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.345 6.778 -1.203 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.361 5.381 -0.776 1.00 0.00 H new ATOM 608 N ARG A 38 -3.907 5.753 -2.494 1.00 0.00 N ATOM 609 CA ARG A 38 -4.819 6.512 -3.336 1.00 0.00 C ATOM 610 C ARG A 38 -5.402 7.691 -2.547 1.00 0.00 C ATOM 611 O ARG A 38 -5.537 8.803 -3.076 1.00 0.00 O ATOM 612 CB ARG A 38 -5.956 5.613 -3.819 1.00 0.00 C ATOM 613 CG ARG A 38 -6.843 6.237 -4.879 1.00 0.00 C ATOM 614 CD ARG A 38 -8.076 5.397 -5.129 1.00 0.00 C ATOM 615 NE ARG A 38 -8.974 5.402 -3.979 1.00 0.00 N ATOM 616 CZ ARG A 38 -10.066 4.664 -3.840 1.00 0.00 C ATOM 617 NH1 ARG A 38 -10.359 3.708 -4.717 1.00 0.00 N ATOM 618 NH2 ARG A 38 -10.852 4.881 -2.803 1.00 0.00 N ATOM 0 H ARG A 38 -4.195 4.787 -2.339 1.00 0.00 H new ATOM 0 HA ARG A 38 -4.268 6.890 -4.197 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -5.530 4.691 -4.216 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -6.573 5.337 -2.964 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -7.140 7.238 -4.565 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -6.282 6.348 -5.807 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.603 5.776 -6.004 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -7.779 4.373 -5.355 1.00 0.00 H new ATOM 0 HE ARG A 38 -8.740 6.031 -3.211 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -9.740 3.535 -5.509 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -11.203 3.148 -4.598 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -10.615 5.606 -2.126 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -11.697 4.324 -2.678 1.00 0.00 H new ATOM 632 N GLU A 39 -5.741 7.450 -1.288 1.00 0.00 N ATOM 633 CA GLU A 39 -6.301 8.490 -0.435 1.00 0.00 C ATOM 634 C GLU A 39 -5.188 9.384 0.098 1.00 0.00 C ATOM 635 O GLU A 39 -5.378 10.580 0.276 1.00 0.00 O ATOM 636 CB GLU A 39 -7.092 7.885 0.731 1.00 0.00 C ATOM 637 CG GLU A 39 -8.167 6.885 0.318 1.00 0.00 C ATOM 638 CD GLU A 39 -9.093 7.418 -0.738 1.00 0.00 C ATOM 639 OE1 GLU A 39 -10.015 8.186 -0.413 1.00 0.00 O ATOM 640 OE2 GLU A 39 -8.921 7.077 -1.919 1.00 0.00 O ATOM 0 H GLU A 39 -5.638 6.542 -0.834 1.00 0.00 H new ATOM 0 HA GLU A 39 -6.987 9.087 -1.036 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -6.395 7.391 1.408 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -7.562 8.693 1.292 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -7.688 5.978 -0.051 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.750 6.604 1.195 1.00 0.00 H new ATOM 647 N ARG A 40 -4.035 8.775 0.313 1.00 0.00 N ATOM 648 CA ARG A 40 -2.811 9.417 0.805 1.00 0.00 C ATOM 649 C ARG A 40 -2.510 10.665 -0.032 1.00 0.00 C ATOM 650 O ARG A 40 -2.344 11.776 0.504 1.00 0.00 O ATOM 651 CB ARG A 40 -1.668 8.392 0.668 1.00 0.00 C ATOM 652 CG ARG A 40 -0.355 8.710 1.344 1.00 0.00 C ATOM 653 CD ARG A 40 -0.522 8.778 2.837 1.00 0.00 C ATOM 654 NE ARG A 40 0.752 8.749 3.557 1.00 0.00 N ATOM 655 CZ ARG A 40 0.902 9.123 4.823 1.00 0.00 C ATOM 656 NH1 ARG A 40 -0.097 9.723 5.469 1.00 0.00 N ATOM 657 NH2 ARG A 40 2.049 8.890 5.440 1.00 0.00 N ATOM 0 H ARG A 40 -3.913 7.776 0.145 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.922 9.726 1.844 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.024 7.439 1.058 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.472 8.248 -0.395 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.383 7.948 1.091 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.028 9.661 0.973 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.059 9.691 3.096 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.138 7.942 3.167 1.00 0.00 H new ATOM 0 HE ARG A 40 1.577 8.421 3.055 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.981 9.897 4.992 1.00 0.00 H new ATOM 0 HH12 ARG A 40 0.023 10.008 6.441 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.810 8.426 4.944 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.172 9.174 6.412 1.00 0.00 H new ATOM 671 N GLU A 41 -2.468 10.478 -1.341 1.00 0.00 N ATOM 672 CA GLU A 41 -2.238 11.576 -2.260 1.00 0.00 C ATOM 673 C GLU A 41 -3.542 12.305 -2.608 1.00 0.00 C ATOM 674 O GLU A 41 -3.544 13.510 -2.798 1.00 0.00 O ATOM 675 CB GLU A 41 -1.535 11.092 -3.533 1.00 0.00 C ATOM 676 CG GLU A 41 -2.258 9.976 -4.266 1.00 0.00 C ATOM 677 CD GLU A 41 -1.612 9.640 -5.576 1.00 0.00 C ATOM 678 OE1 GLU A 41 -0.558 8.991 -5.585 1.00 0.00 O ATOM 679 OE2 GLU A 41 -2.152 10.020 -6.630 1.00 0.00 O ATOM 0 H GLU A 41 -2.591 9.571 -1.791 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.584 12.287 -1.756 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.416 11.937 -4.211 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.534 10.749 -3.272 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -2.280 9.086 -3.636 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.293 10.270 -4.439 1.00 0.00 H new