USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 180 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 13 CYS SG : rot 139:sc= 0.461 USER MOD Set 1.2: A 16 CYS SG : rot -43:sc= 0.449 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.98 K(o=-1.4,f=-1.9) USER MOD Set 1.4: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 1.5: A 33 THR OG1 : rot -140:sc= -0.104 USER MOD Set 1.6: A 34 HIS : no HD1:sc= -0.208 K(o=-1.4,f=-2.8) USER MOD Single : A 14 ASN : amide:sc= -2.03! C(o=-2!,f=-5.8!) USER MOD Single : A 18 CYS SG : rot -127:sc= 0.402 USER MOD Single : A 21 SER OG : rot 180:sc= 0.00752 USER MOD Single : A 25 SER OG : rot -101:sc= 1.46 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.0858 K(o=-0.086,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -3.746 -10.753 0.424 1.00 0.00 N ATOM 98 CA PHE A 11 -3.043 -9.477 0.483 1.00 0.00 C ATOM 99 C PHE A 11 -1.919 -9.523 1.514 1.00 0.00 C ATOM 100 O PHE A 11 -2.112 -9.982 2.640 1.00 0.00 O ATOM 101 CB PHE A 11 -4.018 -8.349 0.825 1.00 0.00 C ATOM 102 CG PHE A 11 -5.170 -8.241 -0.133 1.00 0.00 C ATOM 103 CD1 PHE A 11 -4.948 -8.000 -1.479 1.00 0.00 C ATOM 104 CD2 PHE A 11 -6.474 -8.383 0.313 1.00 0.00 C ATOM 105 CE1 PHE A 11 -6.007 -7.900 -2.362 1.00 0.00 C ATOM 106 CE2 PHE A 11 -7.537 -8.284 -0.566 1.00 0.00 C ATOM 107 CZ PHE A 11 -7.302 -8.044 -1.905 1.00 0.00 C ATOM 0 HA PHE A 11 -2.606 -9.285 -0.497 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.406 -8.508 1.831 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.477 -7.403 0.838 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.937 -7.889 -1.842 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.663 -8.573 1.359 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.822 -7.709 -3.409 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.549 -8.394 -0.206 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.130 -7.969 -2.594 1.00 0.00 H new ATOM 117 N PHE A 12 -0.743 -9.044 1.121 1.00 0.00 N ATOM 118 CA PHE A 12 0.413 -9.030 2.010 1.00 0.00 C ATOM 119 C PHE A 12 1.026 -7.635 2.084 1.00 0.00 C ATOM 120 O PHE A 12 1.289 -7.005 1.059 1.00 0.00 O ATOM 121 CB PHE A 12 1.462 -10.036 1.531 1.00 0.00 C ATOM 122 CG PHE A 12 0.974 -11.457 1.529 1.00 0.00 C ATOM 123 CD1 PHE A 12 1.032 -12.224 2.681 1.00 0.00 C ATOM 124 CD2 PHE A 12 0.457 -12.024 0.376 1.00 0.00 C ATOM 125 CE1 PHE A 12 0.585 -13.532 2.682 1.00 0.00 C ATOM 126 CE2 PHE A 12 0.007 -13.331 0.371 1.00 0.00 C ATOM 127 CZ PHE A 12 0.070 -14.086 1.526 1.00 0.00 C ATOM 0 H PHE A 12 -0.566 -8.660 0.193 1.00 0.00 H new ATOM 0 HA PHE A 12 0.077 -9.312 3.008 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.778 -9.767 0.523 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.342 -9.963 2.170 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.431 -11.795 3.588 1.00 0.00 H new ATOM 0 HD2 PHE A 12 0.405 -11.438 -0.530 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.638 -14.121 3.586 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.393 -13.761 -0.535 1.00 0.00 H new ATOM 0 HZ PHE A 12 -0.282 -15.107 1.525 1.00 0.00 H new ATOM 137 N CYS A 13 1.252 -7.159 3.304 1.00 0.00 N ATOM 138 CA CYS A 13 1.832 -5.838 3.514 1.00 0.00 C ATOM 139 C CYS A 13 3.262 -5.782 2.983 1.00 0.00 C ATOM 140 O CYS A 13 3.989 -6.774 3.022 1.00 0.00 O ATOM 141 CB CYS A 13 1.815 -5.482 5.002 1.00 0.00 C ATOM 142 SG CYS A 13 2.509 -3.841 5.381 1.00 0.00 S ATOM 0 H CYS A 13 1.042 -7.669 4.162 1.00 0.00 H new ATOM 0 HA CYS A 13 1.230 -5.112 2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.787 -5.522 5.363 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.376 -6.238 5.552 1.00 0.00 H new ATOM 0 HG CYS A 13 1.778 -3.259 6.285 1.00 0.00 H new ATOM 147 N ASN A 14 3.658 -4.614 2.488 1.00 0.00 N ATOM 148 CA ASN A 14 5.000 -4.428 1.949 1.00 0.00 C ATOM 149 C ASN A 14 5.975 -4.015 3.047 1.00 0.00 C ATOM 150 O ASN A 14 7.055 -4.591 3.180 1.00 0.00 O ATOM 151 CB ASN A 14 4.985 -3.372 0.842 1.00 0.00 C ATOM 152 CG ASN A 14 6.379 -2.898 0.476 1.00 0.00 C ATOM 153 OD1 ASN A 14 7.146 -2.467 1.337 1.00 0.00 O ATOM 154 ND2 ASN A 14 6.712 -2.976 -0.807 1.00 0.00 N ATOM 0 H ASN A 14 3.069 -3.782 2.449 1.00 0.00 H new ATOM 0 HA ASN A 14 5.332 -5.379 1.532 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.500 -3.784 -0.043 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.387 -2.520 1.165 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.636 -2.672 -1.113 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.044 -3.340 -1.486 1.00 0.00 H new ATOM 161 N GLU A 15 5.586 -3.015 3.832 1.00 0.00 N ATOM 162 CA GLU A 15 6.426 -2.526 4.919 1.00 0.00 C ATOM 163 C GLU A 15 6.815 -3.663 5.860 1.00 0.00 C ATOM 164 O GLU A 15 7.954 -3.741 6.321 1.00 0.00 O ATOM 165 CB GLU A 15 5.700 -1.429 5.700 1.00 0.00 C ATOM 166 CG GLU A 15 5.688 -0.085 4.991 1.00 0.00 C ATOM 167 CD GLU A 15 7.072 0.361 4.561 1.00 0.00 C ATOM 168 OE1 GLU A 15 8.043 0.060 5.286 1.00 0.00 O ATOM 169 OE2 GLU A 15 7.183 1.010 3.500 1.00 0.00 O ATOM 0 H GLU A 15 4.695 -2.528 3.735 1.00 0.00 H new ATOM 0 HA GLU A 15 7.335 -2.111 4.483 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.672 -1.744 5.882 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.175 -1.313 6.674 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.042 -0.146 4.115 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.258 0.667 5.653 1.00 0.00 H new ATOM 176 N CYS A 16 5.859 -4.543 6.142 1.00 0.00 N ATOM 177 CA CYS A 16 6.099 -5.675 7.028 1.00 0.00 C ATOM 178 C CYS A 16 5.469 -6.947 6.468 1.00 0.00 C ATOM 179 O CYS A 16 4.865 -6.933 5.395 1.00 0.00 O ATOM 180 CB CYS A 16 5.538 -5.386 8.422 1.00 0.00 C ATOM 181 SG CYS A 16 3.728 -5.550 8.544 1.00 0.00 S ATOM 0 H CYS A 16 4.911 -4.493 5.769 1.00 0.00 H new ATOM 0 HA CYS A 16 7.176 -5.826 7.101 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.003 -6.065 9.137 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.821 -4.374 8.713 1.00 0.00 H new ATOM 0 HG CYS A 16 3.171 -4.997 7.508 1.00 0.00 H new ATOM 186 N ASP A 17 5.615 -8.045 7.202 1.00 0.00 N ATOM 187 CA ASP A 17 5.059 -9.326 6.780 1.00 0.00 C ATOM 188 C ASP A 17 3.745 -9.611 7.499 1.00 0.00 C ATOM 189 O ASP A 17 3.724 -9.835 8.710 1.00 0.00 O ATOM 190 CB ASP A 17 6.058 -10.452 7.049 1.00 0.00 C ATOM 191 CG ASP A 17 6.116 -10.836 8.515 1.00 0.00 C ATOM 192 OD1 ASP A 17 6.530 -9.989 9.334 1.00 0.00 O ATOM 193 OD2 ASP A 17 5.748 -11.984 8.843 1.00 0.00 O ATOM 0 H ASP A 17 6.113 -8.074 8.092 1.00 0.00 H new ATOM 0 HA ASP A 17 4.862 -9.274 5.709 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.784 -11.326 6.458 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.049 -10.141 6.718 1.00 0.00 H new ATOM 198 N CYS A 18 2.650 -9.601 6.747 1.00 0.00 N ATOM 199 CA CYS A 18 1.331 -9.858 7.313 1.00 0.00 C ATOM 200 C CYS A 18 0.350 -10.295 6.229 1.00 0.00 C ATOM 201 O CYS A 18 0.513 -9.956 5.057 1.00 0.00 O ATOM 202 CB CYS A 18 0.805 -8.608 8.020 1.00 0.00 C ATOM 203 SG CYS A 18 -0.319 -8.954 9.393 1.00 0.00 S ATOM 0 H CYS A 18 2.650 -9.418 5.744 1.00 0.00 H new ATOM 0 HA CYS A 18 1.425 -10.665 8.039 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.651 -8.032 8.394 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.290 -7.982 7.292 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.421 -8.284 9.231 1.00 0.00 H new ATOM 209 N ARG A 19 -0.668 -11.050 6.630 1.00 0.00 N ATOM 210 CA ARG A 19 -1.673 -11.536 5.693 1.00 0.00 C ATOM 211 C ARG A 19 -3.054 -10.990 6.045 1.00 0.00 C ATOM 212 O ARG A 19 -3.358 -10.747 7.213 1.00 0.00 O ATOM 213 CB ARG A 19 -1.703 -13.066 5.693 1.00 0.00 C ATOM 214 CG ARG A 19 -2.118 -13.667 7.026 1.00 0.00 C ATOM 215 CD ARG A 19 -3.624 -13.860 7.106 1.00 0.00 C ATOM 216 NE ARG A 19 -4.053 -14.269 8.440 1.00 0.00 N ATOM 217 CZ ARG A 19 -3.941 -15.510 8.901 1.00 0.00 C ATOM 218 NH1 ARG A 19 -3.416 -16.459 8.138 1.00 0.00 N ATOM 219 NH2 ARG A 19 -4.355 -15.804 10.127 1.00 0.00 N ATOM 0 H ARG A 19 -0.818 -11.338 7.597 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.405 -11.184 4.697 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.391 -13.407 4.920 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.714 -13.440 5.427 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.619 -14.626 7.165 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.790 -13.017 7.837 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.124 -12.930 6.834 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.932 -14.612 6.380 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.461 -13.563 9.052 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.097 -16.237 7.195 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.331 -17.411 8.494 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.760 -15.077 10.717 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.268 -16.757 10.480 1.00 0.00 H new ATOM 233 N PHE A 20 -3.885 -10.797 5.026 1.00 0.00 N ATOM 234 CA PHE A 20 -5.233 -10.278 5.227 1.00 0.00 C ATOM 235 C PHE A 20 -6.209 -10.899 4.233 1.00 0.00 C ATOM 236 O PHE A 20 -5.893 -11.061 3.055 1.00 0.00 O ATOM 237 CB PHE A 20 -5.242 -8.754 5.084 1.00 0.00 C ATOM 238 CG PHE A 20 -4.396 -8.051 6.106 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.804 -7.973 7.428 1.00 0.00 C ATOM 240 CD2 PHE A 20 -3.192 -7.468 5.745 1.00 0.00 C ATOM 241 CE1 PHE A 20 -4.027 -7.326 8.370 1.00 0.00 C ATOM 242 CE2 PHE A 20 -2.411 -6.819 6.684 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.829 -6.749 7.998 1.00 0.00 C ATOM 0 H PHE A 20 -3.649 -10.992 4.053 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.551 -10.544 6.235 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.889 -8.489 4.087 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.268 -8.396 5.165 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.740 -8.423 7.725 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.860 -7.521 4.719 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.357 -7.272 9.397 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.475 -6.367 6.390 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.220 -6.244 8.733 1.00 0.00 H new ATOM 253 N SER A 21 -7.398 -11.246 4.718 1.00 0.00 N ATOM 254 CA SER A 21 -8.420 -11.854 3.874 1.00 0.00 C ATOM 255 C SER A 21 -9.271 -10.785 3.197 1.00 0.00 C ATOM 256 O SER A 21 -10.409 -11.040 2.802 1.00 0.00 O ATOM 257 CB SER A 21 -9.310 -12.782 4.703 1.00 0.00 C ATOM 258 OG SER A 21 -9.799 -12.122 5.858 1.00 0.00 O ATOM 0 H SER A 21 -7.677 -11.116 5.691 1.00 0.00 H new ATOM 0 HA SER A 21 -7.919 -12.438 3.102 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.147 -13.127 4.096 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.744 -13.666 4.997 1.00 0.00 H new ATOM 0 HG SER A 21 -10.366 -12.736 6.370 1.00 0.00 H new ATOM 264 N GLU A 22 -8.712 -9.586 3.066 1.00 0.00 N ATOM 265 CA GLU A 22 -9.420 -8.477 2.437 1.00 0.00 C ATOM 266 C GLU A 22 -8.475 -7.309 2.171 1.00 0.00 C ATOM 267 O GLU A 22 -7.490 -7.120 2.884 1.00 0.00 O ATOM 268 CB GLU A 22 -10.581 -8.018 3.321 1.00 0.00 C ATOM 269 CG GLU A 22 -11.692 -7.321 2.554 1.00 0.00 C ATOM 270 CD GLU A 22 -12.975 -7.211 3.355 1.00 0.00 C ATOM 271 OE1 GLU A 22 -12.897 -7.221 4.602 1.00 0.00 O ATOM 272 OE2 GLU A 22 -14.055 -7.115 2.736 1.00 0.00 O ATOM 0 H GLU A 22 -7.771 -9.358 3.387 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.815 -8.826 1.483 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.996 -8.883 3.839 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.199 -7.341 4.085 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.360 -6.323 2.268 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.890 -7.867 1.632 1.00 0.00 H new ATOM 279 N GLU A 23 -8.783 -6.529 1.140 1.00 0.00 N ATOM 280 CA GLU A 23 -7.961 -5.380 0.779 1.00 0.00 C ATOM 281 C GLU A 23 -8.210 -4.213 1.730 1.00 0.00 C ATOM 282 O GLU A 23 -7.314 -3.410 1.992 1.00 0.00 O ATOM 283 CB GLU A 23 -8.250 -4.949 -0.660 1.00 0.00 C ATOM 284 CG GLU A 23 -9.579 -4.231 -0.826 1.00 0.00 C ATOM 285 CD GLU A 23 -10.029 -4.163 -2.272 1.00 0.00 C ATOM 286 OE1 GLU A 23 -9.243 -3.685 -3.117 1.00 0.00 O ATOM 287 OE2 GLU A 23 -11.168 -4.587 -2.559 1.00 0.00 O ATOM 0 H GLU A 23 -9.595 -6.672 0.540 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.915 -5.675 0.859 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.448 -4.295 -1.002 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.240 -5.829 -1.303 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -10.340 -4.742 -0.236 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.493 -3.220 -0.428 1.00 0.00 H new ATOM 294 N ALA A 24 -9.433 -4.125 2.243 1.00 0.00 N ATOM 295 CA ALA A 24 -9.800 -3.058 3.166 1.00 0.00 C ATOM 296 C ALA A 24 -8.978 -3.135 4.448 1.00 0.00 C ATOM 297 O ALA A 24 -8.535 -2.114 4.974 1.00 0.00 O ATOM 298 CB ALA A 24 -11.286 -3.124 3.484 1.00 0.00 C ATOM 0 H ALA A 24 -10.187 -4.780 2.035 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.585 -2.104 2.685 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.546 -2.322 4.174 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.860 -3.012 2.564 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.518 -4.086 3.942 1.00 0.00 H new ATOM 304 N SER A 25 -8.779 -4.351 4.946 1.00 0.00 N ATOM 305 CA SER A 25 -8.014 -4.559 6.170 1.00 0.00 C ATOM 306 C SER A 25 -6.591 -4.031 6.018 1.00 0.00 C ATOM 307 O SER A 25 -6.112 -3.255 6.846 1.00 0.00 O ATOM 308 CB SER A 25 -7.983 -6.046 6.530 1.00 0.00 C ATOM 309 OG SER A 25 -7.279 -6.263 7.741 1.00 0.00 O ATOM 0 H SER A 25 -9.137 -5.207 4.521 1.00 0.00 H new ATOM 0 HA SER A 25 -8.503 -4.008 6.973 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.002 -6.422 6.626 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.510 -6.609 5.725 1.00 0.00 H new ATOM 0 HG SER A 25 -6.374 -6.581 7.541 1.00 0.00 H new ATOM 315 N LEU A 26 -5.919 -4.457 4.954 1.00 0.00 N ATOM 316 CA LEU A 26 -4.550 -4.028 4.692 1.00 0.00 C ATOM 317 C LEU A 26 -4.439 -2.507 4.731 1.00 0.00 C ATOM 318 O LEU A 26 -3.645 -1.951 5.490 1.00 0.00 O ATOM 319 CB LEU A 26 -4.083 -4.550 3.332 1.00 0.00 C ATOM 320 CG LEU A 26 -2.821 -3.902 2.761 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.578 -4.619 3.265 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.861 -3.904 1.240 1.00 0.00 C ATOM 0 H LEU A 26 -6.300 -5.099 4.259 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.910 -4.441 5.472 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.910 -5.623 3.417 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.893 -4.414 2.615 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.781 -2.867 3.101 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.690 -4.144 2.848 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.542 -4.564 4.353 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.610 -5.664 2.955 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.955 -3.439 0.852 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.925 -4.930 0.879 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.731 -3.344 0.898 1.00 0.00 H new ATOM 334 N LYS A 27 -5.242 -1.839 3.910 1.00 0.00 N ATOM 335 CA LYS A 27 -5.238 -0.382 3.852 1.00 0.00 C ATOM 336 C LYS A 27 -5.172 0.218 5.253 1.00 0.00 C ATOM 337 O LYS A 27 -4.343 1.085 5.528 1.00 0.00 O ATOM 338 CB LYS A 27 -6.487 0.124 3.127 1.00 0.00 C ATOM 339 CG LYS A 27 -6.424 -0.042 1.619 1.00 0.00 C ATOM 340 CD LYS A 27 -7.352 0.932 0.912 1.00 0.00 C ATOM 341 CE LYS A 27 -8.813 0.600 1.174 1.00 0.00 C ATOM 342 NZ LYS A 27 -9.723 1.345 0.261 1.00 0.00 N ATOM 0 H LYS A 27 -5.905 -2.284 3.275 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.353 -0.068 3.299 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.358 -0.409 3.507 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.631 1.178 3.362 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.401 0.115 1.277 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.696 -1.063 1.353 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.142 1.947 1.250 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.159 0.907 -0.160 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.970 -0.471 1.049 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.060 0.840 2.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -10.709 1.091 0.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.592 2.367 0.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.504 1.097 -0.725 1.00 0.00 H new ATOM 356 N ARG A 28 -6.049 -0.251 6.134 1.00 0.00 N ATOM 357 CA ARG A 28 -6.090 0.239 7.507 1.00 0.00 C ATOM 358 C ARG A 28 -4.814 -0.135 8.256 1.00 0.00 C ATOM 359 O ARG A 28 -4.141 0.725 8.825 1.00 0.00 O ATOM 360 CB ARG A 28 -7.308 -0.328 8.238 1.00 0.00 C ATOM 361 CG ARG A 28 -7.684 0.449 9.489 1.00 0.00 C ATOM 362 CD ARG A 28 -8.384 1.755 9.145 1.00 0.00 C ATOM 363 NE ARG A 28 -9.667 1.530 8.484 1.00 0.00 N ATOM 364 CZ ARG A 28 -10.734 1.035 9.101 1.00 0.00 C ATOM 365 NH1 ARG A 28 -10.672 0.714 10.386 1.00 0.00 N ATOM 366 NH2 ARG A 28 -11.867 0.860 8.432 1.00 0.00 N ATOM 0 H ARG A 28 -6.741 -0.970 5.922 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.168 1.326 7.476 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.159 -0.336 7.557 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.108 -1.364 8.511 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.336 -0.160 10.115 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.787 0.658 10.072 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.542 2.333 10.056 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.742 2.351 8.497 1.00 0.00 H new ATOM 0 HE ARG A 28 -9.748 1.766 7.495 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.803 0.847 10.904 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.493 0.334 10.857 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -11.919 1.106 7.443 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -12.686 0.480 8.907 1.00 0.00 H new ATOM 380 N HIS A 29 -4.488 -1.424 8.252 1.00 0.00 N ATOM 381 CA HIS A 29 -3.294 -1.912 8.931 1.00 0.00 C ATOM 382 C HIS A 29 -2.099 -1.008 8.646 1.00 0.00 C ATOM 383 O HIS A 29 -1.491 -0.456 9.564 1.00 0.00 O ATOM 384 CB HIS A 29 -2.981 -3.343 8.492 1.00 0.00 C ATOM 385 CG HIS A 29 -1.546 -3.729 8.684 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.104 -4.472 9.758 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.452 -3.471 7.930 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.201 -4.653 9.657 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.621 -4.056 8.556 1.00 0.00 N ATOM 0 H HIS A 29 -5.034 -2.149 7.786 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.487 -1.902 10.004 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.612 -4.032 9.053 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.241 -3.457 7.440 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.428 -2.910 7.008 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.819 -5.197 10.356 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.585 -4.033 8.225 1.00 0.00 H new ATOM 397 N THR A 30 -1.765 -0.861 7.368 1.00 0.00 N ATOM 398 CA THR A 30 -0.642 -0.025 6.962 1.00 0.00 C ATOM 399 C THR A 30 -0.685 1.330 7.659 1.00 0.00 C ATOM 400 O THR A 30 0.355 1.911 7.973 1.00 0.00 O ATOM 401 CB THR A 30 -0.628 0.195 5.437 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.683 -1.066 4.760 1.00 0.00 O ATOM 403 CG2 THR A 30 0.622 0.951 5.011 1.00 0.00 C ATOM 0 H THR A 30 -2.257 -1.310 6.596 1.00 0.00 H new ATOM 0 HA THR A 30 0.266 -0.552 7.254 1.00 0.00 H new ATOM 0 HB THR A 30 -1.502 0.789 5.169 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.675 -0.918 3.791 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.610 1.095 3.931 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.646 1.922 5.506 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.506 0.379 5.291 1.00 0.00 H new ATOM 411 N LEU A 31 -1.893 1.829 7.899 1.00 0.00 N ATOM 412 CA LEU A 31 -2.071 3.117 8.561 1.00 0.00 C ATOM 413 C LEU A 31 -2.136 2.946 10.075 1.00 0.00 C ATOM 414 O LEU A 31 -1.950 3.904 10.825 1.00 0.00 O ATOM 415 CB LEU A 31 -3.344 3.799 8.057 1.00 0.00 C ATOM 416 CG LEU A 31 -3.200 4.635 6.786 1.00 0.00 C ATOM 417 CD1 LEU A 31 -2.481 5.942 7.085 1.00 0.00 C ATOM 418 CD2 LEU A 31 -2.459 3.851 5.712 1.00 0.00 C ATOM 0 H LEU A 31 -2.763 1.361 7.645 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.212 3.744 8.322 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.097 3.031 7.879 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.725 4.443 8.850 1.00 0.00 H new ATOM 0 HG LEU A 31 -4.197 4.869 6.414 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.388 6.524 6.168 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -3.051 6.511 7.820 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.488 5.729 7.482 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -2.366 4.462 4.814 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -1.466 3.586 6.075 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -3.014 2.943 5.477 1.00 0.00 H new ATOM 430 N GLN A 32 -2.398 1.721 10.517 1.00 0.00 N ATOM 431 CA GLN A 32 -2.486 1.425 11.942 1.00 0.00 C ATOM 432 C GLN A 32 -1.128 1.005 12.495 1.00 0.00 C ATOM 433 O GLN A 32 -0.545 1.696 13.332 1.00 0.00 O ATOM 434 CB GLN A 32 -3.516 0.323 12.194 1.00 0.00 C ATOM 435 CG GLN A 32 -4.936 0.841 12.349 1.00 0.00 C ATOM 436 CD GLN A 32 -5.891 -0.218 12.864 1.00 0.00 C ATOM 437 OE1 GLN A 32 -6.693 -0.767 12.108 1.00 0.00 O ATOM 438 NE2 GLN A 32 -5.809 -0.512 14.156 1.00 0.00 N ATOM 0 H GLN A 32 -2.553 0.917 9.909 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.803 2.332 12.457 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.485 -0.387 11.368 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.237 -0.224 13.095 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.937 1.689 13.034 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.292 1.208 11.386 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.129 -0.032 14.746 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.426 -1.218 14.559 1.00 0.00 H new ATOM 447 N THR A 33 -0.629 -0.133 12.024 1.00 0.00 N ATOM 448 CA THR A 33 0.660 -0.646 12.472 1.00 0.00 C ATOM 449 C THR A 33 1.781 0.339 12.165 1.00 0.00 C ATOM 450 O THR A 33 2.605 0.647 13.027 1.00 0.00 O ATOM 451 CB THR A 33 0.986 -1.999 11.812 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.037 -2.953 12.120 1.00 0.00 O ATOM 453 CG2 THR A 33 2.333 -2.522 12.286 1.00 0.00 C ATOM 0 H THR A 33 -1.098 -0.717 11.332 1.00 0.00 H new ATOM 0 HA THR A 33 0.587 -0.784 13.551 1.00 0.00 H new ATOM 0 HB THR A 33 1.031 -1.850 10.733 1.00 0.00 H new ATOM 0 HG1 THR A 33 0.372 -3.826 12.296 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.541 -3.478 11.806 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.113 -1.807 12.024 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.311 -2.656 13.368 1.00 0.00 H new ATOM 461 N HIS A 34 1.808 0.833 10.931 1.00 0.00 N ATOM 462 CA HIS A 34 2.829 1.786 10.510 1.00 0.00 C ATOM 463 C HIS A 34 2.276 3.208 10.507 1.00 0.00 C ATOM 464 O HIS A 34 1.083 3.420 10.292 1.00 0.00 O ATOM 465 CB HIS A 34 3.350 1.426 9.119 1.00 0.00 C ATOM 466 CG HIS A 34 3.573 -0.042 8.924 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.415 -0.788 9.722 1.00 0.00 N ATOM 468 CD2 HIS A 34 3.056 -0.903 8.017 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.408 -2.044 9.312 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.591 -2.141 8.279 1.00 0.00 N ATOM 0 H HIS A 34 1.134 0.589 10.205 1.00 0.00 H new ATOM 0 HA HIS A 34 3.653 1.737 11.222 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.640 1.780 8.371 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.287 1.954 8.943 1.00 0.00 H new ATOM 0 HD2 HIS A 34 2.353 -0.662 7.233 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.974 -2.854 9.748 1.00 0.00 H new ATOM 0 HE2 HIS A 34 3.390 -2.996 7.760 1.00 0.00 H new