USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=9 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 -120:sc= -0.431 USER MOD Set 1.2: A 16 CYS SG : rot -68:sc= -0.181 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -1.93 K(o=-2.7,f=-4.4) USER MOD Set 1.4: A 30 THR OG1 : rot 180:sc= 0 USER MOD Set 1.5: A 33 THR OG1 : rot 120:sc= 0.333 USER MOD Set 1.6: A 34 HIS : no HE2:sc= -0.54 K(o=-2.7,f=-4.9) USER MOD Set 2.1: A 21 SER OG : rot 180:sc= 0.23 USER MOD Set 2.2: A 25 SER OG : rot 135:sc= 0.246 USER MOD Single : A 14 ASN : amide:sc= -0.662 K(o=-0.66,f=-3!) USER MOD Single : A 18 CYS SG : rot 180:sc= -0.0908 USER MOD Single : A 27 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0135) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 97 N PHE A 11 -2.521 -10.966 1.731 1.00 0.00 N ATOM 98 CA PHE A 11 -2.039 -9.741 1.103 1.00 0.00 C ATOM 99 C PHE A 11 -0.732 -9.280 1.742 1.00 0.00 C ATOM 100 O PHE A 11 -0.638 -9.145 2.962 1.00 0.00 O ATOM 101 CB PHE A 11 -3.091 -8.636 1.215 1.00 0.00 C ATOM 102 CG PHE A 11 -4.115 -8.671 0.116 1.00 0.00 C ATOM 103 CD1 PHE A 11 -4.931 -9.778 -0.054 1.00 0.00 C ATOM 104 CD2 PHE A 11 -4.262 -7.596 -0.746 1.00 0.00 C ATOM 105 CE1 PHE A 11 -5.875 -9.812 -1.064 1.00 0.00 C ATOM 106 CE2 PHE A 11 -5.204 -7.625 -1.757 1.00 0.00 C ATOM 107 CZ PHE A 11 -6.010 -8.735 -1.917 1.00 0.00 C ATOM 0 HA PHE A 11 -1.854 -9.952 0.050 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.598 -8.724 2.176 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.592 -7.667 1.205 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -4.829 -10.624 0.610 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.634 -6.726 -0.626 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -6.506 -10.680 -1.185 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.310 -6.780 -2.421 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.745 -8.760 -2.708 1.00 0.00 H new ATOM 117 N PHE A 12 0.275 -9.041 0.908 1.00 0.00 N ATOM 118 CA PHE A 12 1.578 -8.597 1.390 1.00 0.00 C ATOM 119 C PHE A 12 1.532 -7.130 1.808 1.00 0.00 C ATOM 120 O PHE A 12 1.199 -6.255 1.008 1.00 0.00 O ATOM 121 CB PHE A 12 2.641 -8.798 0.308 1.00 0.00 C ATOM 122 CG PHE A 12 4.004 -9.109 0.858 1.00 0.00 C ATOM 123 CD1 PHE A 12 4.204 -10.220 1.662 1.00 0.00 C ATOM 124 CD2 PHE A 12 5.085 -8.291 0.571 1.00 0.00 C ATOM 125 CE1 PHE A 12 5.457 -10.510 2.169 1.00 0.00 C ATOM 126 CE2 PHE A 12 6.340 -8.576 1.075 1.00 0.00 C ATOM 127 CZ PHE A 12 6.526 -9.686 1.876 1.00 0.00 C ATOM 0 H PHE A 12 0.214 -9.147 -0.105 1.00 0.00 H new ATOM 0 HA PHE A 12 1.839 -9.197 2.262 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.330 -9.609 -0.350 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.701 -7.897 -0.303 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.371 -10.867 1.895 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.945 -7.421 -0.054 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.600 -11.380 2.793 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.175 -7.931 0.843 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.506 -9.909 2.272 1.00 0.00 H new ATOM 137 N CYS A 13 1.868 -6.868 3.067 1.00 0.00 N ATOM 138 CA CYS A 13 1.865 -5.509 3.593 1.00 0.00 C ATOM 139 C CYS A 13 2.910 -4.650 2.888 1.00 0.00 C ATOM 140 O CYS A 13 3.819 -5.168 2.240 1.00 0.00 O ATOM 141 CB CYS A 13 2.132 -5.522 5.099 1.00 0.00 C ATOM 142 SG CYS A 13 1.784 -3.939 5.930 1.00 0.00 S ATOM 0 H CYS A 13 2.146 -7.580 3.742 1.00 0.00 H new ATOM 0 HA CYS A 13 0.881 -5.077 3.409 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.525 -6.302 5.558 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.175 -5.788 5.270 1.00 0.00 H new ATOM 0 HG CYS A 13 2.870 -3.496 6.491 1.00 0.00 H new ATOM 147 N ASN A 14 2.774 -3.334 3.020 1.00 0.00 N ATOM 148 CA ASN A 14 3.707 -2.403 2.395 1.00 0.00 C ATOM 149 C ASN A 14 5.145 -2.886 2.553 1.00 0.00 C ATOM 150 O ASN A 14 5.884 -2.995 1.575 1.00 0.00 O ATOM 151 CB ASN A 14 3.554 -1.009 3.007 1.00 0.00 C ATOM 152 CG ASN A 14 4.332 0.045 2.244 1.00 0.00 C ATOM 153 OD1 ASN A 14 5.449 -0.200 1.788 1.00 0.00 O ATOM 154 ND2 ASN A 14 3.743 1.227 2.101 1.00 0.00 N ATOM 0 H ASN A 14 2.027 -2.889 3.554 1.00 0.00 H new ATOM 0 HA ASN A 14 3.475 -2.353 1.331 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.499 -0.736 3.024 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.895 -1.030 4.042 1.00 0.00 H new ATOM 0 HD21 ASN A 14 4.218 1.976 1.597 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.816 1.386 2.496 1.00 0.00 H new ATOM 161 N GLU A 15 5.535 -3.173 3.791 1.00 0.00 N ATOM 162 CA GLU A 15 6.885 -3.644 4.077 1.00 0.00 C ATOM 163 C GLU A 15 6.854 -5.020 4.736 1.00 0.00 C ATOM 164 O GLU A 15 7.429 -5.980 4.223 1.00 0.00 O ATOM 165 CB GLU A 15 7.615 -2.650 4.982 1.00 0.00 C ATOM 166 CG GLU A 15 6.839 -2.285 6.236 1.00 0.00 C ATOM 167 CD GLU A 15 7.262 -0.949 6.816 1.00 0.00 C ATOM 168 OE1 GLU A 15 7.174 0.066 6.095 1.00 0.00 O ATOM 169 OE2 GLU A 15 7.681 -0.920 7.992 1.00 0.00 O ATOM 0 H GLU A 15 4.935 -3.088 4.612 1.00 0.00 H new ATOM 0 HA GLU A 15 7.421 -3.725 3.131 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.577 -3.073 5.271 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.823 -1.742 4.416 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.774 -2.255 6.004 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.980 -3.063 6.986 1.00 0.00 H new ATOM 176 N CYS A 16 6.178 -5.108 5.877 1.00 0.00 N ATOM 177 CA CYS A 16 6.071 -6.364 6.608 1.00 0.00 C ATOM 178 C CYS A 16 5.245 -7.381 5.826 1.00 0.00 C ATOM 179 O CYS A 16 4.815 -7.115 4.703 1.00 0.00 O ATOM 180 CB CYS A 16 5.440 -6.127 7.982 1.00 0.00 C ATOM 181 SG CYS A 16 3.620 -6.196 7.986 1.00 0.00 S ATOM 0 H CYS A 16 5.696 -4.323 6.315 1.00 0.00 H new ATOM 0 HA CYS A 16 7.076 -6.764 6.741 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.823 -6.872 8.679 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.757 -5.152 8.352 1.00 0.00 H new ATOM 0 HG CYS A 16 3.146 -5.179 7.329 1.00 0.00 H new ATOM 186 N ASP A 17 5.026 -8.545 6.426 1.00 0.00 N ATOM 187 CA ASP A 17 4.250 -9.602 5.787 1.00 0.00 C ATOM 188 C ASP A 17 3.161 -10.117 6.722 1.00 0.00 C ATOM 189 O ASP A 17 3.381 -11.054 7.491 1.00 0.00 O ATOM 190 CB ASP A 17 5.165 -10.752 5.367 1.00 0.00 C ATOM 191 CG ASP A 17 4.389 -11.977 4.924 1.00 0.00 C ATOM 192 OD1 ASP A 17 3.362 -11.811 4.232 1.00 0.00 O ATOM 193 OD2 ASP A 17 4.809 -13.102 5.268 1.00 0.00 O ATOM 0 H ASP A 17 5.375 -8.781 7.355 1.00 0.00 H new ATOM 0 HA ASP A 17 3.774 -9.184 4.900 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.810 -10.420 4.554 1.00 0.00 H new ATOM 0 HB3 ASP A 17 5.815 -11.019 6.201 1.00 0.00 H new ATOM 198 N CYS A 18 1.987 -9.500 6.651 1.00 0.00 N ATOM 199 CA CYS A 18 0.863 -9.895 7.493 1.00 0.00 C ATOM 200 C CYS A 18 -0.301 -10.398 6.645 1.00 0.00 C ATOM 201 O CYS A 18 -0.436 -10.030 5.478 1.00 0.00 O ATOM 202 CB CYS A 18 0.409 -8.719 8.359 1.00 0.00 C ATOM 203 SG CYS A 18 -0.685 -9.185 9.721 1.00 0.00 S ATOM 0 H CYS A 18 1.788 -8.724 6.019 1.00 0.00 H new ATOM 0 HA CYS A 18 1.194 -10.707 8.141 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.289 -8.222 8.768 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.103 -7.993 7.728 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.013 -8.124 10.397 1.00 0.00 H new ATOM 209 N ARG A 19 -1.139 -11.241 7.239 1.00 0.00 N ATOM 210 CA ARG A 19 -2.290 -11.797 6.537 1.00 0.00 C ATOM 211 C ARG A 19 -3.534 -10.946 6.775 1.00 0.00 C ATOM 212 O ARG A 19 -3.840 -10.579 7.910 1.00 0.00 O ATOM 213 CB ARG A 19 -2.547 -13.234 6.993 1.00 0.00 C ATOM 214 CG ARG A 19 -1.562 -14.240 6.421 1.00 0.00 C ATOM 215 CD ARG A 19 -1.987 -15.669 6.721 1.00 0.00 C ATOM 216 NE ARG A 19 -1.579 -16.092 8.058 1.00 0.00 N ATOM 217 CZ ARG A 19 -0.378 -16.585 8.338 1.00 0.00 C ATOM 218 NH1 ARG A 19 0.529 -16.715 7.380 1.00 0.00 N ATOM 219 NH2 ARG A 19 -0.082 -16.948 9.580 1.00 0.00 N ATOM 0 H ARG A 19 -1.043 -11.554 8.205 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.069 -11.796 5.470 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.503 -13.274 8.081 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.557 -13.523 6.704 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.484 -14.101 5.343 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.572 -14.059 6.838 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.070 -15.752 6.629 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.552 -16.340 5.980 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.253 -16.004 8.818 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.305 -16.436 6.425 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.451 -17.094 7.598 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -0.777 -16.848 10.320 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.841 -17.327 9.795 1.00 0.00 H new ATOM 233 N PHE A 20 -4.246 -10.635 5.697 1.00 0.00 N ATOM 234 CA PHE A 20 -5.456 -9.826 5.788 1.00 0.00 C ATOM 235 C PHE A 20 -6.620 -10.506 5.073 1.00 0.00 C ATOM 236 O PHE A 20 -6.433 -11.174 4.057 1.00 0.00 O ATOM 237 CB PHE A 20 -5.215 -8.439 5.188 1.00 0.00 C ATOM 238 CG PHE A 20 -3.930 -7.806 5.641 1.00 0.00 C ATOM 239 CD1 PHE A 20 -3.882 -7.069 6.814 1.00 0.00 C ATOM 240 CD2 PHE A 20 -2.772 -7.947 4.895 1.00 0.00 C ATOM 241 CE1 PHE A 20 -2.701 -6.484 7.232 1.00 0.00 C ATOM 242 CE2 PHE A 20 -1.588 -7.365 5.308 1.00 0.00 C ATOM 243 CZ PHE A 20 -1.553 -6.634 6.479 1.00 0.00 C ATOM 0 H PHE A 20 -4.006 -10.931 4.751 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.712 -9.719 6.842 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.209 -8.518 4.101 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.046 -7.787 5.455 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -4.776 -6.950 7.408 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.794 -8.519 3.979 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.676 -5.910 8.147 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.692 -7.482 4.716 1.00 0.00 H new ATOM 0 HZ PHE A 20 -0.629 -6.180 6.806 1.00 0.00 H new ATOM 253 N SER A 21 -7.822 -10.331 5.614 1.00 0.00 N ATOM 254 CA SER A 21 -9.017 -10.931 5.031 1.00 0.00 C ATOM 255 C SER A 21 -9.277 -10.377 3.634 1.00 0.00 C ATOM 256 O SER A 21 -9.654 -11.113 2.723 1.00 0.00 O ATOM 257 CB SER A 21 -10.230 -10.676 5.927 1.00 0.00 C ATOM 258 OG SER A 21 -10.510 -9.290 6.024 1.00 0.00 O ATOM 0 H SER A 21 -7.994 -9.779 6.454 1.00 0.00 H new ATOM 0 HA SER A 21 -8.852 -12.006 4.952 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.099 -11.198 5.526 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.044 -11.083 6.921 1.00 0.00 H new ATOM 0 HG SER A 21 -11.290 -9.154 6.601 1.00 0.00 H new ATOM 264 N GLU A 22 -9.071 -9.073 3.473 1.00 0.00 N ATOM 265 CA GLU A 22 -9.284 -8.419 2.187 1.00 0.00 C ATOM 266 C GLU A 22 -8.389 -7.191 2.046 1.00 0.00 C ATOM 267 O GLU A 22 -7.789 -6.733 3.018 1.00 0.00 O ATOM 268 CB GLU A 22 -10.752 -8.014 2.033 1.00 0.00 C ATOM 269 CG GLU A 22 -11.112 -7.554 0.630 1.00 0.00 C ATOM 270 CD GLU A 22 -12.566 -7.813 0.287 1.00 0.00 C ATOM 271 OE1 GLU A 22 -13.428 -7.019 0.722 1.00 0.00 O ATOM 272 OE2 GLU A 22 -12.843 -8.808 -0.415 1.00 0.00 O ATOM 0 H GLU A 22 -8.757 -8.449 4.217 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.025 -9.128 1.400 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -11.384 -8.860 2.302 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.975 -7.213 2.738 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.905 -6.488 0.537 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -10.475 -8.067 -0.091 1.00 0.00 H new ATOM 279 N GLU A 23 -8.304 -6.665 0.829 1.00 0.00 N ATOM 280 CA GLU A 23 -7.481 -5.492 0.560 1.00 0.00 C ATOM 281 C GLU A 23 -7.740 -4.398 1.592 1.00 0.00 C ATOM 282 O GLU A 23 -6.806 -3.801 2.127 1.00 0.00 O ATOM 283 CB GLU A 23 -7.758 -4.958 -0.847 1.00 0.00 C ATOM 284 CG GLU A 23 -6.844 -3.814 -1.255 1.00 0.00 C ATOM 285 CD GLU A 23 -5.375 -4.174 -1.145 1.00 0.00 C ATOM 286 OE1 GLU A 23 -4.885 -4.325 -0.007 1.00 0.00 O ATOM 287 OE2 GLU A 23 -4.717 -4.303 -2.198 1.00 0.00 O ATOM 0 H GLU A 23 -8.795 -7.032 0.014 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.435 -5.791 0.627 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.649 -5.772 -1.563 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.793 -4.622 -0.902 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.067 -3.524 -2.282 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.050 -2.947 -0.627 1.00 0.00 H new ATOM 294 N ALA A 24 -9.015 -4.140 1.864 1.00 0.00 N ATOM 295 CA ALA A 24 -9.397 -3.119 2.832 1.00 0.00 C ATOM 296 C ALA A 24 -8.616 -3.275 4.132 1.00 0.00 C ATOM 297 O ALA A 24 -7.963 -2.338 4.591 1.00 0.00 O ATOM 298 CB ALA A 24 -10.893 -3.183 3.102 1.00 0.00 C ATOM 0 H ALA A 24 -9.800 -4.623 1.428 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.156 -2.144 2.409 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.165 -2.415 3.826 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.438 -3.015 2.173 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.149 -4.165 3.500 1.00 0.00 H new ATOM 304 N SER A 25 -8.688 -4.464 4.722 1.00 0.00 N ATOM 305 CA SER A 25 -7.990 -4.740 5.972 1.00 0.00 C ATOM 306 C SER A 25 -6.578 -4.164 5.945 1.00 0.00 C ATOM 307 O SER A 25 -6.244 -3.271 6.725 1.00 0.00 O ATOM 308 CB SER A 25 -7.934 -6.248 6.227 1.00 0.00 C ATOM 309 OG SER A 25 -9.092 -6.693 6.911 1.00 0.00 O ATOM 0 H SER A 25 -9.222 -5.251 4.355 1.00 0.00 H new ATOM 0 HA SER A 25 -8.542 -4.262 6.781 1.00 0.00 H new ATOM 0 HB2 SER A 25 -7.842 -6.777 5.278 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.047 -6.488 6.813 1.00 0.00 H new ATOM 0 HG SER A 25 -9.423 -7.516 6.493 1.00 0.00 H new ATOM 315 N LEU A 26 -5.752 -4.682 5.043 1.00 0.00 N ATOM 316 CA LEU A 26 -4.374 -4.221 4.913 1.00 0.00 C ATOM 317 C LEU A 26 -4.302 -2.698 4.973 1.00 0.00 C ATOM 318 O LEU A 26 -3.718 -2.129 5.895 1.00 0.00 O ATOM 319 CB LEU A 26 -3.770 -4.720 3.599 1.00 0.00 C ATOM 320 CG LEU A 26 -2.459 -4.060 3.169 1.00 0.00 C ATOM 321 CD1 LEU A 26 -1.376 -4.298 4.210 1.00 0.00 C ATOM 322 CD2 LEU A 26 -2.020 -4.583 1.809 1.00 0.00 C ATOM 0 H LEU A 26 -6.012 -5.422 4.391 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.801 -4.627 5.746 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.602 -5.794 3.684 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.504 -4.574 2.806 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.624 -2.986 3.086 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.450 -3.821 3.887 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.689 -3.874 5.164 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.211 -5.369 4.325 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.086 -4.103 1.519 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.872 -5.661 1.864 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.788 -4.360 1.068 1.00 0.00 H new ATOM 334 N LYS A 27 -4.902 -2.043 3.984 1.00 0.00 N ATOM 335 CA LYS A 27 -4.910 -0.586 3.925 1.00 0.00 C ATOM 336 C LYS A 27 -4.993 0.015 5.325 1.00 0.00 C ATOM 337 O LYS A 27 -4.244 0.932 5.662 1.00 0.00 O ATOM 338 CB LYS A 27 -6.085 -0.096 3.077 1.00 0.00 C ATOM 339 CG LYS A 27 -5.820 -0.147 1.582 1.00 0.00 C ATOM 340 CD LYS A 27 -7.094 0.068 0.783 1.00 0.00 C ATOM 341 CE LYS A 27 -6.790 0.398 -0.671 1.00 0.00 C ATOM 342 NZ LYS A 27 -6.342 1.809 -0.837 1.00 0.00 N ATOM 0 H LYS A 27 -5.389 -2.499 3.212 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.977 -0.261 3.464 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.963 -0.702 3.303 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.324 0.929 3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.089 0.616 1.315 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.384 -1.112 1.321 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.712 -0.829 0.832 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.672 0.878 1.228 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.017 -0.275 -1.042 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.680 0.226 -1.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.194 2.010 -1.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.068 2.451 -0.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -5.451 1.953 -0.321 1.00 0.00 H new ATOM 356 N ARG A 28 -5.907 -0.509 6.135 1.00 0.00 N ATOM 357 CA ARG A 28 -6.087 -0.024 7.498 1.00 0.00 C ATOM 358 C ARG A 28 -4.881 -0.376 8.364 1.00 0.00 C ATOM 359 O ARG A 28 -4.341 0.475 9.071 1.00 0.00 O ATOM 360 CB ARG A 28 -7.358 -0.617 8.109 1.00 0.00 C ATOM 361 CG ARG A 28 -7.560 -0.250 9.570 1.00 0.00 C ATOM 362 CD ARG A 28 -8.570 -1.167 10.241 1.00 0.00 C ATOM 363 NE ARG A 28 -9.133 -0.572 11.449 1.00 0.00 N ATOM 364 CZ ARG A 28 -10.137 0.298 11.441 1.00 0.00 C ATOM 365 NH1 ARG A 28 -10.686 0.672 10.293 1.00 0.00 N ATOM 366 NH2 ARG A 28 -10.594 0.797 12.583 1.00 0.00 N ATOM 0 H ARG A 28 -6.534 -1.269 5.871 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.182 1.061 7.461 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.220 -0.276 7.535 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.323 -1.703 8.017 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.607 -0.310 10.096 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -7.900 0.783 9.643 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.374 -1.395 9.541 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.090 -2.112 10.493 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.734 -0.839 12.349 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -10.337 0.291 9.413 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.457 1.340 10.290 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.174 0.513 13.468 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.365 1.465 12.575 1.00 0.00 H new ATOM 380 N HIS A 29 -4.465 -1.637 8.305 1.00 0.00 N ATOM 381 CA HIS A 29 -3.323 -2.103 9.084 1.00 0.00 C ATOM 382 C HIS A 29 -2.094 -1.238 8.817 1.00 0.00 C ATOM 383 O HIS A 29 -1.363 -0.877 9.739 1.00 0.00 O ATOM 384 CB HIS A 29 -3.015 -3.563 8.755 1.00 0.00 C ATOM 385 CG HIS A 29 -1.601 -3.960 9.052 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.196 -4.437 10.281 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.496 -3.949 8.272 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.097 -4.701 10.244 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.547 -4.414 9.035 1.00 0.00 N ATOM 0 H HIS A 29 -4.901 -2.354 7.726 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.579 -2.024 10.141 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.690 -4.204 9.321 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.219 -3.739 7.699 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.444 -3.633 7.241 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.687 -5.086 11.063 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.511 -4.520 8.720 1.00 0.00 H new ATOM 397 N THR A 30 -1.872 -0.911 7.547 1.00 0.00 N ATOM 398 CA THR A 30 -0.732 -0.091 7.158 1.00 0.00 C ATOM 399 C THR A 30 -0.779 1.274 7.834 1.00 0.00 C ATOM 400 O THR A 30 0.250 1.808 8.252 1.00 0.00 O ATOM 401 CB THR A 30 -0.677 0.106 5.631 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.768 -1.160 4.970 1.00 0.00 O ATOM 403 CG2 THR A 30 0.610 0.807 5.222 1.00 0.00 C ATOM 0 H THR A 30 -2.467 -1.202 6.771 1.00 0.00 H new ATOM 0 HA THR A 30 0.163 -0.622 7.481 1.00 0.00 H new ATOM 0 HB THR A 30 -1.521 0.730 5.337 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.734 -1.026 4.000 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.626 0.935 4.140 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.661 1.783 5.704 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.465 0.205 5.529 1.00 0.00 H new ATOM 411 N LEU A 31 -1.978 1.835 7.940 1.00 0.00 N ATOM 412 CA LEU A 31 -2.160 3.140 8.567 1.00 0.00 C ATOM 413 C LEU A 31 -2.054 3.034 10.085 1.00 0.00 C ATOM 414 O LEU A 31 -1.449 3.886 10.735 1.00 0.00 O ATOM 415 CB LEU A 31 -3.518 3.729 8.180 1.00 0.00 C ATOM 416 CG LEU A 31 -3.994 4.921 9.011 1.00 0.00 C ATOM 417 CD1 LEU A 31 -3.127 6.141 8.741 1.00 0.00 C ATOM 418 CD2 LEU A 31 -5.455 5.226 8.717 1.00 0.00 C ATOM 0 H LEU A 31 -2.839 1.407 7.600 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.369 3.800 8.211 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.474 4.035 7.135 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.267 2.940 8.250 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.903 4.663 10.066 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -3.481 6.979 9.341 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.093 5.918 9.004 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -3.185 6.402 7.684 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.777 6.077 9.317 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.572 5.463 7.659 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.065 4.357 8.963 1.00 0.00 H new ATOM 430 N GLN A 32 -2.643 1.981 10.643 1.00 0.00 N ATOM 431 CA GLN A 32 -2.613 1.763 12.084 1.00 0.00 C ATOM 432 C GLN A 32 -1.241 1.268 12.531 1.00 0.00 C ATOM 433 O GLN A 32 -0.527 1.957 13.261 1.00 0.00 O ATOM 434 CB GLN A 32 -3.689 0.756 12.492 1.00 0.00 C ATOM 435 CG GLN A 32 -5.106 1.237 12.223 1.00 0.00 C ATOM 436 CD GLN A 32 -5.650 2.103 13.342 1.00 0.00 C ATOM 437 OE1 GLN A 32 -5.618 3.331 13.265 1.00 0.00 O ATOM 438 NE2 GLN A 32 -6.155 1.465 14.392 1.00 0.00 N ATOM 0 H GLN A 32 -3.147 1.266 10.119 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.813 2.716 12.574 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.523 -0.178 11.955 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.585 0.536 13.554 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -5.123 1.801 11.291 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.759 0.375 12.086 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.162 0.445 14.414 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.536 1.995 15.176 1.00 0.00 H new ATOM 447 N THR A 33 -0.877 0.069 12.088 1.00 0.00 N ATOM 448 CA THR A 33 0.408 -0.520 12.443 1.00 0.00 C ATOM 449 C THR A 33 1.563 0.359 11.976 1.00 0.00 C ATOM 450 O THR A 33 2.441 0.718 12.762 1.00 0.00 O ATOM 451 CB THR A 33 0.570 -1.926 11.836 1.00 0.00 C ATOM 452 OG1 THR A 33 -0.485 -2.780 12.291 1.00 0.00 O ATOM 453 CG2 THR A 33 1.915 -2.528 12.213 1.00 0.00 C ATOM 0 H THR A 33 -1.455 -0.514 11.482 1.00 0.00 H new ATOM 0 HA THR A 33 0.430 -0.598 13.530 1.00 0.00 H new ATOM 0 HB THR A 33 0.522 -1.836 10.751 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.003 -3.098 11.522 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.006 -3.521 11.772 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.716 -1.891 11.839 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.988 -2.604 13.298 1.00 0.00 H new ATOM 461 N HIS A 34 1.557 0.704 10.692 1.00 0.00 N ATOM 462 CA HIS A 34 2.604 1.542 10.121 1.00 0.00 C ATOM 463 C HIS A 34 2.087 2.954 9.858 1.00 0.00 C ATOM 464 O HIS A 34 0.925 3.259 10.124 1.00 0.00 O ATOM 465 CB HIS A 34 3.127 0.928 8.822 1.00 0.00 C ATOM 466 CG HIS A 34 3.374 -0.546 8.914 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.635 -1.093 9.021 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.512 -1.590 8.915 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.539 -2.409 9.083 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.260 -2.736 9.021 1.00 0.00 N ATOM 0 H HIS A 34 0.838 0.416 10.028 1.00 0.00 H new ATOM 0 HA HIS A 34 3.421 1.601 10.841 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.409 1.119 8.025 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.055 1.427 8.542 1.00 0.00 H new ATOM 0 HD1 HIS A 34 5.507 -0.564 9.048 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.436 -1.532 8.845 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.365 -3.100 9.170 1.00 0.00 H new