USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 216 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 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 115:sc= 1.19 USER MOD Single : A 28 CYS SG : rot 180:sc= 0.034 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 38 HIS : no HD1:sc= 0.831 K(o=0.83,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 12 -9.865 -4.832 1.920 1.00 0.00 N ATOM 23 CA PRO A 12 -10.055 -6.277 1.835 1.00 0.00 C ATOM 24 C PRO A 12 -8.777 -7.051 2.220 1.00 0.00 C ATOM 25 O PRO A 12 -7.688 -6.462 2.256 1.00 0.00 O ATOM 26 CB PRO A 12 -10.485 -6.568 0.389 1.00 0.00 C ATOM 27 CG PRO A 12 -10.890 -5.209 -0.176 1.00 0.00 C ATOM 28 CD PRO A 12 -10.014 -4.236 0.604 1.00 0.00 C ATOM 0 HA PRO A 12 -10.813 -6.611 2.543 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.670 -7.009 -0.185 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.315 -7.273 0.357 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.705 -5.147 -1.248 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.950 -5.009 -0.023 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.046 -4.102 0.120 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.478 -3.252 0.667 1.00 0.00 H new ATOM 36 N PRO A 13 -8.854 -8.369 2.482 1.00 0.00 N ATOM 37 CA PRO A 13 -7.670 -9.158 2.793 1.00 0.00 C ATOM 38 C PRO A 13 -6.721 -9.208 1.595 1.00 0.00 C ATOM 39 O PRO A 13 -7.117 -9.213 0.424 1.00 0.00 O ATOM 40 CB PRO A 13 -8.179 -10.534 3.225 1.00 0.00 C ATOM 41 CG PRO A 13 -9.487 -10.658 2.452 1.00 0.00 C ATOM 42 CD PRO A 13 -10.029 -9.227 2.443 1.00 0.00 C ATOM 0 HA PRO A 13 -7.079 -8.719 3.597 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.477 -11.326 2.965 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.337 -10.589 4.302 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.323 -11.032 1.441 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.178 -11.347 2.939 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.624 -9.038 1.550 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.676 -9.046 3.301 1.00 0.00 H new ATOM 50 N GLY A 14 -5.438 -9.199 1.928 1.00 0.00 N ATOM 51 CA GLY A 14 -4.333 -9.077 0.987 1.00 0.00 C ATOM 52 C GLY A 14 -4.201 -7.711 0.296 1.00 0.00 C ATOM 53 O GLY A 14 -3.517 -7.633 -0.722 1.00 0.00 O ATOM 0 H GLY A 14 -5.127 -9.279 2.896 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.403 -9.289 1.515 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.445 -9.843 0.220 1.00 0.00 H new ATOM 57 N GLN A 15 -4.815 -6.637 0.815 1.00 0.00 N ATOM 58 CA GLN A 15 -4.719 -5.258 0.338 1.00 0.00 C ATOM 59 C GLN A 15 -4.464 -4.318 1.524 1.00 0.00 C ATOM 60 O GLN A 15 -5.126 -4.402 2.561 1.00 0.00 O ATOM 61 CB GLN A 15 -5.984 -4.860 -0.437 1.00 0.00 C ATOM 62 CG GLN A 15 -5.831 -5.227 -1.921 1.00 0.00 C ATOM 63 CD GLN A 15 -7.164 -5.493 -2.593 1.00 0.00 C ATOM 64 OE1 GLN A 15 -7.672 -4.720 -3.395 1.00 0.00 O ATOM 65 NE2 GLN A 15 -7.757 -6.630 -2.305 1.00 0.00 N ATOM 0 H GLN A 15 -5.427 -6.718 1.627 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.879 -5.175 -0.352 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.852 -5.367 -0.017 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.160 -3.789 -0.335 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.320 -4.417 -2.442 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.200 -6.111 -2.010 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.331 -7.272 -1.636 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -8.643 -6.870 -2.750 1.00 0.00 H new ATOM 74 N PHE A 16 -3.485 -3.431 1.371 1.00 0.00 N ATOM 75 CA PHE A 16 -3.128 -2.374 2.343 1.00 0.00 C ATOM 76 C PHE A 16 -3.114 -0.970 1.703 1.00 0.00 C ATOM 77 O PHE A 16 -3.070 -0.855 0.477 1.00 0.00 O ATOM 78 CB PHE A 16 -1.768 -2.702 2.991 1.00 0.00 C ATOM 79 CG PHE A 16 -0.572 -2.330 2.135 1.00 0.00 C ATOM 80 CD1 PHE A 16 -0.273 -3.097 1.003 1.00 0.00 C ATOM 81 CD2 PHE A 16 0.195 -1.183 2.414 1.00 0.00 C ATOM 82 CE1 PHE A 16 0.765 -2.724 0.143 1.00 0.00 C ATOM 83 CE2 PHE A 16 1.221 -0.785 1.536 1.00 0.00 C ATOM 84 CZ PHE A 16 1.503 -1.561 0.393 1.00 0.00 C ATOM 0 H PHE A 16 -2.891 -3.419 0.542 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.898 -2.354 3.114 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.696 -2.179 3.945 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.729 -3.769 3.208 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.849 -3.985 0.792 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.004 -0.606 3.305 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.998 -3.335 -0.717 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.790 0.111 1.737 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.286 -1.259 -0.287 1.00 0.00 H new ATOM 94 N ARG A 17 -3.110 0.108 2.504 1.00 0.00 N ATOM 95 CA ARG A 17 -2.907 1.490 2.020 1.00 0.00 C ATOM 96 C ARG A 17 -1.509 2.041 2.312 1.00 0.00 C ATOM 97 O ARG A 17 -0.912 1.760 3.351 1.00 0.00 O ATOM 98 CB ARG A 17 -4.014 2.428 2.519 1.00 0.00 C ATOM 99 CG ARG A 17 -4.066 2.657 4.041 1.00 0.00 C ATOM 100 CD ARG A 17 -5.181 3.643 4.434 1.00 0.00 C ATOM 101 NE ARG A 17 -6.523 3.174 4.037 1.00 0.00 N ATOM 102 CZ ARG A 17 -7.266 2.242 4.600 1.00 0.00 C ATOM 103 NH1 ARG A 17 -6.934 1.648 5.708 1.00 0.00 N ATOM 104 NH2 ARG A 17 -8.382 1.875 4.047 1.00 0.00 N ATOM 0 H ARG A 17 -3.248 0.048 3.513 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.977 1.443 0.933 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.893 3.394 2.030 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.975 2.027 2.198 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.228 1.705 4.546 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.105 3.040 4.384 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.159 3.798 5.513 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.986 4.609 3.969 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.929 3.631 3.220 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -6.065 1.898 6.180 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.543 0.932 6.105 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.686 2.308 3.175 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.955 1.154 4.485 1.00 0.00 H new ATOM 118 N CYS A 18 -1.010 2.842 1.374 1.00 0.00 N ATOM 119 CA CYS A 18 0.365 3.335 1.326 1.00 0.00 C ATOM 120 C CYS A 18 0.599 4.618 2.139 1.00 0.00 C ATOM 121 O CYS A 18 0.972 4.576 3.314 1.00 0.00 O ATOM 122 CB CYS A 18 0.740 3.520 -0.152 1.00 0.00 C ATOM 123 SG CYS A 18 1.389 2.026 -0.907 1.00 0.00 S ATOM 0 H CYS A 18 -1.575 3.179 0.595 1.00 0.00 H new ATOM 0 HA CYS A 18 1.013 2.599 1.803 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.140 3.847 -0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.482 4.314 -0.236 1.00 0.00 H new ATOM 128 N SER A 19 0.410 5.757 1.477 1.00 0.00 N ATOM 129 CA SER A 19 0.965 7.073 1.857 1.00 0.00 C ATOM 130 C SER A 19 -0.106 8.111 2.185 1.00 0.00 C ATOM 131 O SER A 19 0.058 9.321 2.014 1.00 0.00 O ATOM 132 CB SER A 19 1.969 7.563 0.803 1.00 0.00 C ATOM 133 OG SER A 19 2.992 6.600 0.609 1.00 0.00 O ATOM 0 H SER A 19 -0.154 5.800 0.628 1.00 0.00 H new ATOM 0 HA SER A 19 1.508 6.934 2.792 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.454 7.751 -0.139 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.407 8.509 1.121 1.00 0.00 H new ATOM 0 HG SER A 19 2.938 6.244 -0.302 1.00 0.00 H new ATOM 139 N GLU A 20 -1.216 7.596 2.695 1.00 0.00 N ATOM 140 CA GLU A 20 -2.390 8.318 3.186 1.00 0.00 C ATOM 141 C GLU A 20 -2.929 7.644 4.473 1.00 0.00 C ATOM 142 O GLU A 20 -3.248 6.449 4.438 1.00 0.00 O ATOM 143 CB GLU A 20 -3.426 8.371 2.056 1.00 0.00 C ATOM 144 CG GLU A 20 -4.638 9.243 2.406 1.00 0.00 C ATOM 145 CD GLU A 20 -5.522 9.518 1.171 1.00 0.00 C ATOM 146 OE1 GLU A 20 -5.888 8.566 0.440 1.00 0.00 O ATOM 147 OE2 GLU A 20 -5.852 10.703 0.913 1.00 0.00 O ATOM 0 H GLU A 20 -1.332 6.587 2.785 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.137 9.342 3.463 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.954 8.758 1.153 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.764 7.360 1.831 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.232 8.749 3.175 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.296 10.189 2.826 1.00 0.00 H new ATOM 154 N PRO A 21 -2.976 8.349 5.623 1.00 0.00 N ATOM 155 CA PRO A 21 -3.341 7.772 6.923 1.00 0.00 C ATOM 156 C PRO A 21 -4.853 7.481 7.069 1.00 0.00 C ATOM 157 O PRO A 21 -5.657 7.934 6.247 1.00 0.00 O ATOM 158 CB PRO A 21 -2.875 8.813 7.951 1.00 0.00 C ATOM 159 CG PRO A 21 -3.024 10.134 7.200 1.00 0.00 C ATOM 160 CD PRO A 21 -2.611 9.749 5.782 1.00 0.00 C ATOM 0 HA PRO A 21 -2.871 6.798 7.057 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -3.487 8.791 8.853 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -1.844 8.640 8.261 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.046 10.511 7.238 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -2.382 10.912 7.614 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.120 10.371 5.045 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.540 9.892 5.635 1.00 0.00 H new ATOM 224 N GLU A 27 -7.683 4.676 -1.495 1.00 0.00 N ATOM 225 CA GLU A 27 -7.599 3.505 -2.369 1.00 0.00 C ATOM 226 C GLU A 27 -6.246 2.814 -2.211 1.00 0.00 C ATOM 227 O GLU A 27 -5.166 3.386 -2.378 1.00 0.00 O ATOM 228 CB GLU A 27 -7.900 3.906 -3.824 1.00 0.00 C ATOM 229 CG GLU A 27 -7.947 2.726 -4.807 1.00 0.00 C ATOM 230 CD GLU A 27 -9.122 1.771 -4.512 1.00 0.00 C ATOM 231 OE1 GLU A 27 -8.978 0.877 -3.644 1.00 0.00 O ATOM 232 OE2 GLU A 27 -10.196 1.908 -5.149 1.00 0.00 O ATOM 0 HA GLU A 27 -8.356 2.777 -2.076 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -8.857 4.428 -3.855 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.141 4.613 -4.159 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -8.036 3.106 -5.825 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.009 2.173 -4.754 1.00 0.00 H new ATOM 239 N CYS A 28 -6.372 1.565 -1.796 1.00 0.00 N ATOM 240 CA CYS A 28 -5.368 0.617 -1.390 1.00 0.00 C ATOM 241 C CYS A 28 -4.620 -0.016 -2.583 1.00 0.00 C ATOM 242 O CYS A 28 -4.883 0.285 -3.752 1.00 0.00 O ATOM 243 CB CYS A 28 -6.168 -0.433 -0.624 1.00 0.00 C ATOM 244 SG CYS A 28 -7.267 0.195 0.678 1.00 0.00 S ATOM 0 H CYS A 28 -7.301 1.148 -1.731 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.581 1.086 -0.800 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.769 -0.996 -1.339 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.468 -1.136 -0.173 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.884 -0.800 1.243 1.00 0.00 H new ATOM 249 N TYR A 29 -3.713 -0.945 -2.280 1.00 0.00 N ATOM 250 CA TYR A 29 -2.923 -1.724 -3.235 1.00 0.00 C ATOM 251 C TYR A 29 -2.720 -3.145 -2.683 1.00 0.00 C ATOM 252 O TYR A 29 -2.804 -3.335 -1.463 1.00 0.00 O ATOM 253 CB TYR A 29 -1.561 -1.032 -3.462 1.00 0.00 C ATOM 254 CG TYR A 29 -1.596 0.409 -3.956 1.00 0.00 C ATOM 255 CD1 TYR A 29 -1.724 0.705 -5.330 1.00 0.00 C ATOM 256 CD2 TYR A 29 -1.467 1.465 -3.029 1.00 0.00 C ATOM 257 CE1 TYR A 29 -1.751 2.043 -5.771 1.00 0.00 C ATOM 258 CE2 TYR A 29 -1.498 2.804 -3.464 1.00 0.00 C ATOM 259 CZ TYR A 29 -1.644 3.098 -4.837 1.00 0.00 C ATOM 260 OH TYR A 29 -1.669 4.395 -5.252 1.00 0.00 O ATOM 0 H TYR A 29 -3.498 -1.187 -1.313 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.446 -1.786 -4.189 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.007 -1.056 -2.523 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.995 -1.624 -4.181 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.802 -0.099 -6.047 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.344 1.245 -1.979 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.854 2.262 -6.824 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.410 3.607 -2.747 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.585 4.988 -4.477 1.00 0.00 H new ATOM 270 N PRO A 30 -2.468 -4.167 -3.525 1.00 0.00 N ATOM 271 CA PRO A 30 -2.205 -5.520 -3.033 1.00 0.00 C ATOM 272 C PRO A 30 -0.982 -5.566 -2.114 1.00 0.00 C ATOM 273 O PRO A 30 -0.006 -4.858 -2.330 1.00 0.00 O ATOM 274 CB PRO A 30 -1.967 -6.382 -4.274 1.00 0.00 C ATOM 275 CG PRO A 30 -2.573 -5.574 -5.421 1.00 0.00 C ATOM 276 CD PRO A 30 -2.360 -4.128 -4.977 1.00 0.00 C ATOM 0 HA PRO A 30 -3.046 -5.879 -2.440 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.904 -6.563 -4.434 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -2.446 -7.357 -4.178 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -2.075 -5.782 -6.368 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -3.630 -5.801 -5.560 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -1.385 -3.757 -5.292 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -3.109 -3.466 -5.412 1.00 0.00 H new ATOM 284 N GLN A 31 -0.971 -6.483 -1.152 1.00 0.00 N ATOM 285 CA GLN A 31 0.221 -6.833 -0.365 1.00 0.00 C ATOM 286 C GLN A 31 1.204 -7.722 -1.148 1.00 0.00 C ATOM 287 O GLN A 31 2.298 -8.029 -0.679 1.00 0.00 O ATOM 288 CB GLN A 31 -0.198 -7.525 0.944 1.00 0.00 C ATOM 289 CG GLN A 31 -1.036 -6.629 1.875 1.00 0.00 C ATOM 290 CD GLN A 31 -1.577 -7.369 3.101 1.00 0.00 C ATOM 291 OE1 GLN A 31 -1.003 -8.326 3.605 1.00 0.00 O ATOM 292 NE2 GLN A 31 -2.709 -6.957 3.636 1.00 0.00 N ATOM 0 H GLN A 31 -1.800 -7.016 -0.888 1.00 0.00 H new ATOM 0 HA GLN A 31 0.744 -5.904 -0.138 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.770 -8.421 0.704 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.696 -7.851 1.475 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -0.425 -5.789 2.206 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.872 -6.213 1.312 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.204 -6.162 3.233 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.090 -7.433 4.454 1.00 0.00 H new ATOM 301 N ASP A 32 0.858 -8.082 -2.384 1.00 0.00 N ATOM 302 CA ASP A 32 1.821 -8.475 -3.409 1.00 0.00 C ATOM 303 C ASP A 32 2.784 -7.333 -3.741 1.00 0.00 C ATOM 304 O ASP A 32 3.979 -7.528 -3.960 1.00 0.00 O ATOM 305 CB ASP A 32 1.034 -8.886 -4.657 1.00 0.00 C ATOM 306 CG ASP A 32 1.862 -9.762 -5.610 1.00 0.00 C ATOM 307 OD1 ASP A 32 2.251 -10.888 -5.214 1.00 0.00 O ATOM 308 OD2 ASP A 32 2.099 -9.340 -6.767 1.00 0.00 O ATOM 0 H ASP A 32 -0.110 -8.109 -2.704 1.00 0.00 H new ATOM 0 HA ASP A 32 2.425 -9.305 -3.043 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.138 -9.428 -4.356 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.703 -7.992 -5.185 1.00 0.00 H new ATOM 313 N TRP A 33 2.237 -6.120 -3.696 1.00 0.00 N ATOM 314 CA TRP A 33 2.903 -4.828 -3.762 1.00 0.00 C ATOM 315 C TRP A 33 3.254 -4.293 -2.375 1.00 0.00 C ATOM 316 O TRP A 33 3.107 -3.113 -2.073 1.00 0.00 O ATOM 317 CB TRP A 33 2.101 -3.810 -4.579 1.00 0.00 C ATOM 318 CG TRP A 33 1.601 -4.156 -5.957 1.00 0.00 C ATOM 319 CD1 TRP A 33 1.669 -5.357 -6.583 1.00 0.00 C ATOM 320 CD2 TRP A 33 0.896 -3.274 -6.884 1.00 0.00 C ATOM 321 NE1 TRP A 33 1.009 -5.292 -7.796 1.00 0.00 N ATOM 322 CE2 TRP A 33 0.488 -4.037 -8.017 1.00 0.00 C ATOM 323 CE3 TRP A 33 0.550 -1.904 -6.875 1.00 0.00 C ATOM 324 CZ2 TRP A 33 -0.277 -3.492 -9.058 1.00 0.00 C ATOM 325 CZ3 TRP A 33 -0.197 -1.339 -7.928 1.00 0.00 C ATOM 326 CH2 TRP A 33 -0.634 -2.135 -9.002 1.00 0.00 C ATOM 0 H TRP A 33 1.227 -6.011 -3.604 1.00 0.00 H new ATOM 0 HA TRP A 33 3.844 -4.987 -4.288 1.00 0.00 H new ATOM 0 HB2 TRP A 33 1.232 -3.532 -3.982 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.719 -2.918 -4.676 1.00 0.00 H new ATOM 0 HD1 TRP A 33 2.165 -6.233 -6.192 1.00 0.00 H new ATOM 0 HE1 TRP A 33 0.919 -6.074 -8.445 1.00 0.00 H new ATOM 0 HE3 TRP A 33 0.862 -1.281 -6.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -0.587 -4.107 -9.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -0.436 -0.286 -7.910 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -1.243 -1.703 -9.782 1.00 0.00 H new ATOM 337 N LEU A 34 3.746 -5.206 -1.547 1.00 0.00 N ATOM 338 CA LEU A 34 4.454 -4.995 -0.290 1.00 0.00 C ATOM 339 C LEU A 34 5.706 -5.895 -0.297 1.00 0.00 C ATOM 340 O LEU A 34 5.608 -7.118 -0.185 1.00 0.00 O ATOM 341 CB LEU A 34 3.477 -5.273 0.871 1.00 0.00 C ATOM 342 CG LEU A 34 4.008 -4.855 2.251 1.00 0.00 C ATOM 343 CD1 LEU A 34 3.994 -3.340 2.437 1.00 0.00 C ATOM 344 CD2 LEU A 34 3.132 -5.459 3.349 1.00 0.00 C ATOM 0 H LEU A 34 3.652 -6.200 -1.756 1.00 0.00 H new ATOM 0 HA LEU A 34 4.800 -3.970 -0.161 1.00 0.00 H new ATOM 0 HB2 LEU A 34 2.542 -4.747 0.679 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.246 -6.338 0.890 1.00 0.00 H new ATOM 0 HG LEU A 34 5.035 -5.215 2.315 1.00 0.00 H new ATOM 0 HD11 LEU A 34 4.378 -3.091 3.426 1.00 0.00 H new ATOM 0 HD12 LEU A 34 4.621 -2.874 1.677 1.00 0.00 H new ATOM 0 HD13 LEU A 34 2.973 -2.971 2.341 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.514 -5.159 4.325 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.108 -5.103 3.235 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.149 -6.546 3.271 1.00 0.00 H new ATOM 356 N CYS A 35 6.876 -5.287 -0.511 1.00 0.00 N ATOM 357 CA CYS A 35 8.140 -5.888 -0.915 1.00 0.00 C ATOM 358 C CYS A 35 7.988 -6.749 -2.179 1.00 0.00 C ATOM 359 O CYS A 35 8.126 -7.975 -2.170 1.00 0.00 O ATOM 360 CB CYS A 35 8.757 -6.552 0.293 1.00 0.00 C ATOM 361 SG CYS A 35 10.352 -7.365 0.117 1.00 0.00 S ATOM 0 H CYS A 35 6.966 -4.278 -0.395 1.00 0.00 H new ATOM 0 HA CYS A 35 8.856 -5.134 -1.242 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.857 -5.795 1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 35 8.048 -7.294 0.660 1.00 0.00 H new ATOM 366 N ASP A 36 7.685 -6.072 -3.289 1.00 0.00 N ATOM 367 CA ASP A 36 7.669 -6.676 -4.630 1.00 0.00 C ATOM 368 C ASP A 36 9.085 -6.730 -5.245 1.00 0.00 C ATOM 369 O ASP A 36 9.315 -7.406 -6.250 1.00 0.00 O ATOM 370 CB ASP A 36 6.712 -5.877 -5.531 1.00 0.00 C ATOM 371 CG ASP A 36 6.469 -6.541 -6.901 1.00 0.00 C ATOM 372 OD1 ASP A 36 6.146 -7.753 -6.954 1.00 0.00 O ATOM 373 OD2 ASP A 36 6.567 -5.839 -7.936 1.00 0.00 O ATOM 0 H ASP A 36 7.442 -5.081 -3.286 1.00 0.00 H new ATOM 0 HA ASP A 36 7.318 -7.705 -4.547 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.757 -5.756 -5.019 1.00 0.00 H new ATOM 0 HB3 ASP A 36 7.119 -4.878 -5.686 1.00 0.00 H new ATOM 378 N GLY A 37 10.039 -6.005 -4.648 1.00 0.00 N ATOM 379 CA GLY A 37 11.361 -5.724 -5.225 1.00 0.00 C ATOM 380 C GLY A 37 11.392 -4.496 -6.144 1.00 0.00 C ATOM 381 O GLY A 37 12.385 -4.225 -6.824 1.00 0.00 O ATOM 0 H GLY A 37 9.910 -5.587 -3.727 1.00 0.00 H new ATOM 0 HA2 GLY A 37 12.076 -5.577 -4.415 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.693 -6.596 -5.789 1.00 0.00 H new ATOM 385 N HIS A 38 10.263 -3.798 -6.186 1.00 0.00 N ATOM 386 CA HIS A 38 9.895 -2.649 -6.997 1.00 0.00 C ATOM 387 C HIS A 38 8.941 -1.751 -6.186 1.00 0.00 C ATOM 388 O HIS A 38 7.910 -2.264 -5.743 1.00 0.00 O ATOM 389 CB HIS A 38 9.217 -3.207 -8.253 1.00 0.00 C ATOM 390 CG HIS A 38 8.400 -2.189 -9.007 1.00 0.00 C ATOM 391 ND1 HIS A 38 8.862 -1.197 -9.854 1.00 0.00 N ATOM 392 CD2 HIS A 38 7.067 -1.983 -8.797 1.00 0.00 C ATOM 393 CE1 HIS A 38 7.813 -0.392 -10.135 1.00 0.00 C ATOM 394 NE2 HIS A 38 6.707 -0.867 -9.523 1.00 0.00 N ATOM 0 H HIS A 38 9.490 -4.060 -5.575 1.00 0.00 H new ATOM 0 HA HIS A 38 10.755 -2.041 -7.278 1.00 0.00 H new ATOM 0 HB2 HIS A 38 9.981 -3.611 -8.918 1.00 0.00 H new ATOM 0 HB3 HIS A 38 8.572 -4.038 -7.967 1.00 0.00 H new ATOM 0 HD2 HIS A 38 6.416 -2.582 -8.178 1.00 0.00 H new ATOM 0 HE1 HIS A 38 7.853 0.493 -10.753 1.00 0.00 H new ATOM 0 HE2 HIS A 38 5.770 -0.470 -9.587 1.00 0.00 H new ATOM 403 N PRO A 39 9.245 -0.457 -5.959 1.00 0.00 N ATOM 404 CA PRO A 39 8.359 0.424 -5.210 1.00 0.00 C ATOM 405 C PRO A 39 7.116 0.785 -6.009 1.00 0.00 C ATOM 406 O PRO A 39 7.168 0.911 -7.234 1.00 0.00 O ATOM 407 CB PRO A 39 9.126 1.703 -4.927 1.00 0.00 C ATOM 408 CG PRO A 39 10.401 1.634 -5.774 1.00 0.00 C ATOM 409 CD PRO A 39 10.348 0.296 -6.522 1.00 0.00 C ATOM 0 HA PRO A 39 8.042 -0.084 -4.299 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.532 2.579 -5.188 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.367 1.786 -3.867 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.449 2.469 -6.473 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.289 1.693 -5.145 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.201 0.456 -7.590 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.286 -0.248 -6.407 1.00 0.00 H new ATOM 417 N ASP A 40 6.031 1.087 -5.310 1.00 0.00 N ATOM 418 CA ASP A 40 4.804 1.577 -5.944 1.00 0.00 C ATOM 419 C ASP A 40 4.011 2.499 -5.008 1.00 0.00 C ATOM 420 O ASP A 40 2.911 2.930 -5.356 1.00 0.00 O ATOM 421 CB ASP A 40 3.961 0.390 -6.463 1.00 0.00 C ATOM 422 CG ASP A 40 3.495 0.632 -7.913 1.00 0.00 C ATOM 423 OD1 ASP A 40 2.437 1.270 -8.126 1.00 0.00 O ATOM 424 OD2 ASP A 40 4.203 0.192 -8.853 1.00 0.00 O ATOM 0 H ASP A 40 5.971 1.002 -4.295 1.00 0.00 H new ATOM 0 HA ASP A 40 5.078 2.188 -6.804 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.549 -0.526 -6.415 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.094 0.246 -5.818 1.00 0.00 H new ATOM 429 N CYS A 41 4.548 2.826 -3.817 1.00 0.00 N ATOM 430 CA CYS A 41 3.727 3.422 -2.745 1.00 0.00 C ATOM 431 C CYS A 41 3.332 4.904 -2.915 1.00 0.00 C ATOM 432 O CYS A 41 2.937 5.580 -1.966 1.00 0.00 O ATOM 433 CB CYS A 41 4.299 3.125 -1.360 1.00 0.00 C ATOM 434 SG CYS A 41 3.311 2.070 -0.243 1.00 0.00 S ATOM 0 H CYS A 41 5.530 2.691 -3.575 1.00 0.00 H new ATOM 0 HA CYS A 41 2.771 2.909 -2.844 1.00 0.00 H new ATOM 0 HB2 CYS A 41 5.273 2.653 -1.493 1.00 0.00 H new ATOM 0 HB3 CYS A 41 4.472 4.077 -0.857 1.00 0.00 H new ATOM 439 N ASP A 42 3.599 5.441 -4.098 1.00 0.00 N ATOM 440 CA ASP A 42 3.904 6.841 -4.446 1.00 0.00 C ATOM 441 C ASP A 42 5.012 7.524 -3.609 1.00 0.00 C ATOM 442 O ASP A 42 5.465 8.629 -3.910 1.00 0.00 O ATOM 443 CB ASP A 42 2.603 7.655 -4.547 1.00 0.00 C ATOM 444 CG ASP A 42 2.789 9.003 -5.266 1.00 0.00 C ATOM 445 OD1 ASP A 42 3.189 9.005 -6.456 1.00 0.00 O ATOM 446 OD2 ASP A 42 2.486 10.063 -4.666 1.00 0.00 O ATOM 0 H ASP A 42 3.611 4.853 -4.931 1.00 0.00 H new ATOM 0 HA ASP A 42 4.370 6.812 -5.431 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.854 7.067 -5.078 1.00 0.00 H new ATOM 0 HB3 ASP A 42 2.215 7.835 -3.544 1.00 0.00 H new ATOM 451 N ASP A 43 5.533 6.798 -2.624 1.00 0.00 N ATOM 452 CA ASP A 43 6.749 7.040 -1.855 1.00 0.00 C ATOM 453 C ASP A 43 7.715 5.851 -1.890 1.00 0.00 C ATOM 454 O ASP A 43 8.828 5.912 -1.374 1.00 0.00 O ATOM 455 CB ASP A 43 6.363 7.425 -0.427 1.00 0.00 C ATOM 456 CG ASP A 43 7.367 8.318 0.321 1.00 0.00 C ATOM 457 OD1 ASP A 43 8.244 8.965 -0.302 1.00 0.00 O ATOM 458 OD2 ASP A 43 7.210 8.428 1.560 1.00 0.00 O ATOM 0 H ASP A 43 5.069 5.944 -2.315 1.00 0.00 H new ATOM 0 HA ASP A 43 7.294 7.865 -2.314 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.402 7.938 -0.457 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.219 6.511 0.149 1.00 0.00 H new ATOM 463 N GLY A 44 7.277 4.746 -2.502 1.00 0.00 N ATOM 464 CA GLY A 44 8.016 3.476 -2.455 1.00 0.00 C ATOM 465 C GLY A 44 8.097 2.827 -1.081 1.00 0.00 C ATOM 466 O GLY A 44 8.883 1.907 -0.882 1.00 0.00 O ATOM 0 H GLY A 44 6.411 4.704 -3.039 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.546 2.774 -3.144 1.00 0.00 H new ATOM 0 HA3 GLY A 44 9.029 3.649 -2.818 1.00 0.00 H new ATOM 470 N ARG A 45 7.259 3.266 -0.142 1.00 0.00 N ATOM 471 CA ARG A 45 7.220 2.782 1.248 1.00 0.00 C ATOM 472 C ARG A 45 6.549 1.421 1.377 1.00 0.00 C ATOM 473 O ARG A 45 6.394 0.906 2.484 1.00 0.00 O ATOM 474 CB ARG A 45 6.672 3.851 2.217 1.00 0.00 C ATOM 475 CG ARG A 45 5.169 4.152 2.092 1.00 0.00 C ATOM 476 CD ARG A 45 4.655 5.055 3.220 1.00 0.00 C ATOM 477 NE ARG A 45 5.255 6.402 3.180 1.00 0.00 N ATOM 478 CZ ARG A 45 5.164 7.344 4.099 1.00 0.00 C ATOM 479 NH1 ARG A 45 4.476 7.189 5.196 1.00 0.00 N ATOM 480 NH2 ARG A 45 5.775 8.477 3.925 1.00 0.00 N ATOM 0 H ARG A 45 6.565 3.990 -0.328 1.00 0.00 H new ATOM 0 HA ARG A 45 8.251 2.611 1.558 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.876 3.529 3.238 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.224 4.777 2.058 1.00 0.00 H new ATOM 0 HG2 ARG A 45 4.976 4.630 1.132 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.612 3.215 2.099 1.00 0.00 H new ATOM 0 HD2 ARG A 45 3.571 5.141 3.147 1.00 0.00 H new ATOM 0 HD3 ARG A 45 4.874 4.591 4.182 1.00 0.00 H new ATOM 0 HE ARG A 45 5.801 6.630 2.349 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.982 6.313 5.369 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.432 7.943 5.881 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.323 8.636 3.080 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.707 9.207 4.634 1.00 0.00 H new ATOM 494 N ASP A 46 6.198 0.815 0.243 1.00 0.00 N ATOM 495 CA ASP A 46 5.831 -0.576 0.157 1.00 0.00 C ATOM 496 C ASP A 46 7.057 -1.473 0.208 1.00 0.00 C ATOM 497 O ASP A 46 7.004 -2.607 0.684 1.00 0.00 O ATOM 498 CB ASP A 46 5.077 -0.868 -1.137 1.00 0.00 C ATOM 499 CG ASP A 46 5.820 -0.480 -2.420 1.00 0.00 C ATOM 500 OD1 ASP A 46 6.275 0.686 -2.530 1.00 0.00 O ATOM 501 OD2 ASP A 46 5.919 -1.330 -3.329 1.00 0.00 O ATOM 0 H ASP A 46 6.164 1.299 -0.654 1.00 0.00 H new ATOM 0 HA ASP A 46 5.188 -0.784 1.012 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.849 -1.933 -1.175 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.124 -0.339 -1.112 1.00 0.00 H new ATOM 506 N GLU A 47 8.172 -0.951 -0.291 1.00 0.00 N ATOM 507 CA GLU A 47 9.433 -1.669 -0.274 1.00 0.00 C ATOM 508 C GLU A 47 10.117 -1.621 1.091 1.00 0.00 C ATOM 509 O GLU A 47 10.826 -2.549 1.487 1.00 0.00 O ATOM 510 CB GLU A 47 10.360 -1.047 -1.310 1.00 0.00 C ATOM 511 CG GLU A 47 9.880 -1.373 -2.715 1.00 0.00 C ATOM 512 CD GLU A 47 10.380 -2.758 -3.135 1.00 0.00 C ATOM 513 OE1 GLU A 47 11.572 -2.886 -3.500 1.00 0.00 O ATOM 514 OE2 GLU A 47 9.583 -3.724 -3.087 1.00 0.00 O ATOM 0 H GLU A 47 8.224 -0.025 -0.715 1.00 0.00 H new ATOM 0 HA GLU A 47 9.223 -2.715 -0.500 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.396 0.034 -1.173 1.00 0.00 H new ATOM 0 HB3 GLU A 47 11.375 -1.420 -1.170 1.00 0.00 H new ATOM 0 HG2 GLU A 47 8.791 -1.345 -2.751 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.242 -0.620 -3.415 1.00 0.00 H new ATOM 521 N TRP A 48 9.924 -0.500 1.782 1.00 0.00 N ATOM 522 CA TRP A 48 10.728 -0.075 2.919 1.00 0.00 C ATOM 523 C TRP A 48 10.631 -1.040 4.093 1.00 0.00 C ATOM 524 O TRP A 48 9.609 -1.185 4.768 1.00 0.00 O ATOM 525 CB TRP A 48 10.376 1.328 3.387 1.00 0.00 C ATOM 526 CG TRP A 48 10.567 2.476 2.450 1.00 0.00 C ATOM 527 CD1 TRP A 48 10.965 2.457 1.158 1.00 0.00 C ATOM 528 CD2 TRP A 48 10.264 3.861 2.753 1.00 0.00 C ATOM 529 NE1 TRP A 48 10.827 3.726 0.619 1.00 0.00 N ATOM 530 CE2 TRP A 48 10.413 4.642 1.572 1.00 0.00 C ATOM 531 CE3 TRP A 48 9.819 4.499 3.924 1.00 0.00 C ATOM 532 CZ2 TRP A 48 10.118 6.015 1.561 1.00 0.00 C ATOM 533 CZ3 TRP A 48 9.550 5.881 3.932 1.00 0.00 C ATOM 534 CH2 TRP A 48 9.701 6.636 2.753 1.00 0.00 C ATOM 0 H TRP A 48 9.178 0.158 1.556 1.00 0.00 H new ATOM 0 HA TRP A 48 11.756 -0.072 2.558 1.00 0.00 H new ATOM 0 HB2 TRP A 48 9.329 1.321 3.688 1.00 0.00 H new ATOM 0 HB3 TRP A 48 10.964 1.533 4.282 1.00 0.00 H new ATOM 0 HD1 TRP A 48 11.332 1.590 0.630 1.00 0.00 H new ATOM 0 HE1 TRP A 48 11.008 3.957 -0.358 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.682 3.923 4.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.210 6.587 0.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 9.228 6.363 4.843 1.00 0.00 H new ATOM 0 HH2 TRP A 48 9.496 7.696 2.764 1.00 0.00 H new ATOM 545 N GLY A 49 11.755 -1.705 4.306 1.00 0.00 N ATOM 546 CA GLY A 49 11.976 -2.684 5.361 1.00 0.00 C ATOM 547 C GLY A 49 11.329 -4.050 5.099 1.00 0.00 C ATOM 548 O GLY A 49 11.497 -4.953 5.921 1.00 0.00 O ATOM 0 H GLY A 49 12.579 -1.571 3.720 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.049 -2.823 5.493 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.588 -2.285 6.298 1.00 0.00 H new ATOM 552 N CYS A 50 10.611 -4.224 3.975 1.00 0.00 N ATOM 553 CA CYS A 50 9.924 -5.439 3.537 1.00 0.00 C ATOM 554 C CYS A 50 9.094 -6.178 4.622 1.00 0.00 C ATOM 555 O CYS A 50 8.858 -7.388 4.550 1.00 0.00 O ATOM 556 CB CYS A 50 11.018 -6.248 2.822 1.00 0.00 C ATOM 557 SG CYS A 50 10.673 -7.856 2.056 1.00 0.00 S ATOM 0 H CYS A 50 10.491 -3.463 3.307 1.00 0.00 H new ATOM 0 HA CYS A 50 9.100 -5.220 2.858 1.00 0.00 H new ATOM 0 HB2 CYS A 50 11.423 -5.607 2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 50 11.816 -6.409 3.547 1.00 0.00 H new ATOM 562 N GLY A 51 8.610 -5.430 5.623 1.00 0.00 N ATOM 563 CA GLY A 51 7.812 -5.905 6.766 1.00 0.00 C ATOM 564 C GLY A 51 7.763 -4.902 7.919 1.00 0.00 C ATOM 565 O GLY A 51 8.147 -5.278 9.049 1.00 0.00 O ATOM 0 H GLY A 51 8.772 -4.424 5.661 1.00 0.00 H new ATOM 0 HA2 GLY A 51 6.796 -6.114 6.431 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.229 -6.845 7.127 1.00 0.00 H new