USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 202 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 21 SER OG : rot -160:sc= -0.804 USER MOD Set 2.1: A 15 CYS SG : rot -133:sc= -0.095 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= -0.535 USER MOD Set 2.3: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 2.4: A 31 HIS : no HD1:sc= -2.88! C(o=-4.4!,f=-8!) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -0.899 X(o=-4.4,f=-4.7) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0498 X(o=-0.05,f=-0.54) USER MOD Single : A 24 GLN : amide:sc= -0.396 K(o=-0.4,f=-1.9!) USER MOD Single : A 27 HIS : no HD1:sc= -0.192 X(o=-0.19,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.271 K(o=-0.27,f=-1.7) USER MOD Single : A 32 GLN : amide:sc= -0.627 K(o=-0.63,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -2.929 -9.586 0.827 1.00 0.00 N ATOM 103 CA LYS A 11 -3.630 -8.309 0.886 1.00 0.00 C ATOM 104 C LYS A 11 -4.315 -8.002 -0.442 1.00 0.00 C ATOM 105 O LYS A 11 -3.804 -8.313 -1.518 1.00 0.00 O ATOM 106 CB LYS A 11 -2.655 -7.184 1.240 1.00 0.00 C ATOM 107 CG LYS A 11 -2.022 -7.338 2.613 1.00 0.00 C ATOM 108 CD LYS A 11 -0.798 -8.236 2.565 1.00 0.00 C ATOM 109 CE LYS A 11 -0.163 -8.387 3.939 1.00 0.00 C ATOM 110 NZ LYS A 11 0.809 -7.295 4.224 1.00 0.00 N ATOM 0 HA LYS A 11 -4.393 -8.378 1.661 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.867 -7.147 0.488 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.182 -6.231 1.197 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.740 -6.357 2.997 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.753 -7.754 3.307 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.080 -9.217 2.184 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.068 -7.821 1.869 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.942 -8.388 4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.344 -9.350 4.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.220 -7.434 5.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.567 -7.310 3.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.320 -6.378 4.190 1.00 0.00 H new ATOM 124 N PRO A 12 -5.499 -7.376 -0.368 1.00 0.00 N ATOM 125 CA PRO A 12 -6.278 -7.012 -1.555 1.00 0.00 C ATOM 126 C PRO A 12 -5.625 -5.890 -2.356 1.00 0.00 C ATOM 127 O PRO A 12 -6.026 -5.604 -3.484 1.00 0.00 O ATOM 128 CB PRO A 12 -7.615 -6.546 -0.973 1.00 0.00 C ATOM 129 CG PRO A 12 -7.289 -6.091 0.407 1.00 0.00 C ATOM 130 CD PRO A 12 -6.169 -6.976 0.881 1.00 0.00 C ATOM 0 HA PRO A 12 -6.369 -7.844 -2.254 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.044 -5.738 -1.565 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.345 -7.355 -0.961 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.987 -5.044 0.412 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.157 -6.176 1.061 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.491 -6.444 1.548 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.544 -7.840 1.430 1.00 0.00 H new ATOM 138 N PHE A 13 -4.616 -5.258 -1.765 1.00 0.00 N ATOM 139 CA PHE A 13 -3.907 -4.167 -2.423 1.00 0.00 C ATOM 140 C PHE A 13 -2.404 -4.427 -2.440 1.00 0.00 C ATOM 141 O PHE A 13 -1.846 -4.979 -1.491 1.00 0.00 O ATOM 142 CB PHE A 13 -4.199 -2.842 -1.716 1.00 0.00 C ATOM 143 CG PHE A 13 -5.613 -2.724 -1.223 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.680 -2.949 -2.078 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.875 -2.387 0.095 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.982 -2.841 -1.628 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.176 -2.278 0.551 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.230 -2.504 -0.312 1.00 0.00 C ATOM 0 H PHE A 13 -4.271 -5.483 -0.832 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.259 -4.107 -3.453 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.518 -2.732 -0.872 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.992 -2.020 -2.402 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.492 -3.212 -3.108 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.054 -2.207 0.774 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.805 -3.020 -2.305 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.368 -2.016 1.581 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.247 -2.417 0.042 1.00 0.00 H new ATOM 158 N LYS A 14 -1.753 -4.025 -3.526 1.00 0.00 N ATOM 159 CA LYS A 14 -0.314 -4.213 -3.670 1.00 0.00 C ATOM 160 C LYS A 14 0.288 -3.140 -4.572 1.00 0.00 C ATOM 161 O LYS A 14 -0.269 -2.813 -5.621 1.00 0.00 O ATOM 162 CB LYS A 14 -0.014 -5.601 -4.240 1.00 0.00 C ATOM 163 CG LYS A 14 1.470 -5.916 -4.327 1.00 0.00 C ATOM 164 CD LYS A 14 1.758 -6.953 -5.399 1.00 0.00 C ATOM 165 CE LYS A 14 3.147 -6.773 -5.990 1.00 0.00 C ATOM 166 NZ LYS A 14 3.440 -7.788 -7.040 1.00 0.00 N ATOM 0 H LYS A 14 -2.199 -3.566 -4.320 1.00 0.00 H new ATOM 0 HA LYS A 14 0.138 -4.128 -2.682 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.500 -6.353 -3.618 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.452 -5.678 -5.235 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.024 -5.003 -4.544 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.823 -6.281 -3.362 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.670 -7.952 -4.973 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.012 -6.877 -6.190 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.233 -5.774 -6.417 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.891 -6.846 -5.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.396 -7.631 -7.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.383 -8.741 -6.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.746 -7.702 -7.809 1.00 0.00 H new ATOM 180 N CYS A 15 1.428 -2.597 -4.159 1.00 0.00 N ATOM 181 CA CYS A 15 2.106 -1.562 -4.930 1.00 0.00 C ATOM 182 C CYS A 15 2.908 -2.175 -6.075 1.00 0.00 C ATOM 183 O CYS A 15 3.876 -2.900 -5.850 1.00 0.00 O ATOM 184 CB CYS A 15 3.030 -0.745 -4.025 1.00 0.00 C ATOM 185 SG CYS A 15 4.337 0.157 -4.917 1.00 0.00 S ATOM 0 H CYS A 15 1.902 -2.857 -3.294 1.00 0.00 H new ATOM 0 HA CYS A 15 1.348 -0.903 -5.353 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.430 -0.030 -3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.495 -1.413 -3.300 1.00 0.00 H new ATOM 0 HG CYS A 15 5.476 -0.022 -4.316 1.00 0.00 H new ATOM 190 N GLY A 16 2.498 -1.876 -7.304 1.00 0.00 N ATOM 191 CA GLY A 16 3.189 -2.405 -8.465 1.00 0.00 C ATOM 192 C GLY A 16 4.319 -1.505 -8.927 1.00 0.00 C ATOM 193 O GLY A 16 4.453 -1.230 -10.119 1.00 0.00 O ATOM 0 H GLY A 16 1.700 -1.277 -7.516 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.588 -3.391 -8.228 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.477 -2.536 -9.280 1.00 0.00 H new ATOM 197 N GLU A 17 5.131 -1.044 -7.981 1.00 0.00 N ATOM 198 CA GLU A 17 6.252 -0.168 -8.298 1.00 0.00 C ATOM 199 C GLU A 17 7.521 -0.628 -7.585 1.00 0.00 C ATOM 200 O GLU A 17 8.606 -0.636 -8.166 1.00 0.00 O ATOM 201 CB GLU A 17 5.928 1.275 -7.907 1.00 0.00 C ATOM 202 CG GLU A 17 4.665 1.813 -8.559 1.00 0.00 C ATOM 203 CD GLU A 17 4.209 3.125 -7.951 1.00 0.00 C ATOM 204 OE1 GLU A 17 4.836 4.165 -8.246 1.00 0.00 O ATOM 205 OE2 GLU A 17 3.226 3.113 -7.181 1.00 0.00 O ATOM 0 H GLU A 17 5.033 -1.263 -6.989 1.00 0.00 H new ATOM 0 HA GLU A 17 6.423 -0.215 -9.373 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.821 1.334 -6.824 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.768 1.914 -8.180 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.842 1.953 -9.625 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.868 1.076 -8.462 1.00 0.00 H new ATOM 212 N CYS A 18 7.375 -1.009 -6.320 1.00 0.00 N ATOM 213 CA CYS A 18 8.508 -1.468 -5.525 1.00 0.00 C ATOM 214 C CYS A 18 8.256 -2.872 -4.980 1.00 0.00 C ATOM 215 O CYS A 18 9.142 -3.724 -4.998 1.00 0.00 O ATOM 216 CB CYS A 18 8.772 -0.501 -4.369 1.00 0.00 C ATOM 217 SG CYS A 18 7.518 -0.559 -3.049 1.00 0.00 S ATOM 0 H CYS A 18 6.484 -1.009 -5.824 1.00 0.00 H new ATOM 0 HA CYS A 18 9.385 -1.499 -6.172 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.748 -0.725 -3.938 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.822 0.514 -4.763 1.00 0.00 H new ATOM 0 HG CYS A 18 7.829 0.292 -2.117 1.00 0.00 H new ATOM 222 N GLY A 19 7.039 -3.103 -4.497 1.00 0.00 N ATOM 223 CA GLY A 19 6.692 -4.404 -3.954 1.00 0.00 C ATOM 224 C GLY A 19 6.201 -4.323 -2.522 1.00 0.00 C ATOM 225 O GLY A 19 6.582 -5.137 -1.681 1.00 0.00 O ATOM 0 H GLY A 19 6.288 -2.413 -4.472 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.920 -4.859 -4.574 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.563 -5.057 -4.000 1.00 0.00 H new ATOM 229 N LYS A 20 5.356 -3.337 -2.243 1.00 0.00 N ATOM 230 CA LYS A 20 4.813 -3.150 -0.903 1.00 0.00 C ATOM 231 C LYS A 20 3.292 -3.272 -0.911 1.00 0.00 C ATOM 232 O LYS A 20 2.606 -2.549 -1.632 1.00 0.00 O ATOM 233 CB LYS A 20 5.223 -1.784 -0.349 1.00 0.00 C ATOM 234 CG LYS A 20 6.610 -1.769 0.268 1.00 0.00 C ATOM 235 CD LYS A 20 6.719 -0.731 1.372 1.00 0.00 C ATOM 236 CE LYS A 20 8.156 -0.272 1.567 1.00 0.00 C ATOM 237 NZ LYS A 20 8.348 0.409 2.877 1.00 0.00 N ATOM 0 H LYS A 20 5.032 -2.654 -2.928 1.00 0.00 H new ATOM 0 HA LYS A 20 5.220 -3.931 -0.261 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.184 -1.049 -1.153 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.497 -1.473 0.402 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.840 -2.755 0.671 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.350 -1.559 -0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.092 0.127 1.129 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.340 -1.149 2.305 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.823 -1.131 1.503 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.433 0.407 0.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.340 0.707 2.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.730 1.244 2.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.108 -0.247 3.648 1.00 0.00 H new ATOM 251 N SER A 21 2.772 -4.191 -0.102 1.00 0.00 N ATOM 252 CA SER A 21 1.333 -4.408 -0.018 1.00 0.00 C ATOM 253 C SER A 21 0.776 -3.859 1.292 1.00 0.00 C ATOM 254 O SER A 21 1.509 -3.687 2.267 1.00 0.00 O ATOM 255 CB SER A 21 1.014 -5.900 -0.136 1.00 0.00 C ATOM 256 OG SER A 21 1.612 -6.634 0.918 1.00 0.00 O ATOM 0 H SER A 21 3.326 -4.796 0.504 1.00 0.00 H new ATOM 0 HA SER A 21 0.861 -3.876 -0.844 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.066 -6.047 -0.118 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.371 -6.277 -1.094 1.00 0.00 H new ATOM 0 HG SER A 21 1.672 -7.579 0.665 1.00 0.00 H new ATOM 262 N TYR A 22 -0.523 -3.586 1.307 1.00 0.00 N ATOM 263 CA TYR A 22 -1.179 -3.054 2.496 1.00 0.00 C ATOM 264 C TYR A 22 -2.608 -3.578 2.610 1.00 0.00 C ATOM 265 O TYR A 22 -3.253 -3.877 1.606 1.00 0.00 O ATOM 266 CB TYR A 22 -1.186 -1.525 2.459 1.00 0.00 C ATOM 267 CG TYR A 22 0.193 -0.911 2.542 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.975 -0.754 1.405 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.713 -0.487 3.759 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.236 -0.195 1.477 1.00 0.00 C ATOM 271 CE2 TYR A 22 1.972 0.076 3.840 1.00 0.00 C ATOM 272 CZ TYR A 22 2.730 0.219 2.696 1.00 0.00 C ATOM 273 OH TYR A 22 3.985 0.779 2.772 1.00 0.00 O ATOM 0 H TYR A 22 -1.143 -3.724 0.509 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.618 -3.387 3.369 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.667 -1.194 1.538 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.791 -1.153 3.286 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.590 -1.075 0.448 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.123 -0.600 4.657 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.832 -0.083 0.583 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.361 0.402 4.793 1.00 0.00 H new ATOM 0 HH TYR A 22 4.181 1.017 3.702 1.00 0.00 H new ATOM 283 N ASN A 23 -3.094 -3.686 3.842 1.00 0.00 N ATOM 284 CA ASN A 23 -4.447 -4.173 4.090 1.00 0.00 C ATOM 285 C ASN A 23 -5.473 -3.068 3.861 1.00 0.00 C ATOM 286 O ASN A 23 -6.609 -3.335 3.469 1.00 0.00 O ATOM 287 CB ASN A 23 -4.565 -4.707 5.519 1.00 0.00 C ATOM 288 CG ASN A 23 -4.067 -6.134 5.646 1.00 0.00 C ATOM 289 OD1 ASN A 23 -4.511 -7.024 4.921 1.00 0.00 O ATOM 290 ND2 ASN A 23 -3.141 -6.357 6.571 1.00 0.00 N ATOM 0 H ASN A 23 -2.572 -3.443 4.684 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.650 -4.983 3.389 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.996 -4.065 6.192 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.606 -4.659 5.837 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.768 -7.297 6.703 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.802 -5.588 7.149 1.00 0.00 H new ATOM 297 N GLN A 24 -5.065 -1.828 4.109 1.00 0.00 N ATOM 298 CA GLN A 24 -5.950 -0.683 3.930 1.00 0.00 C ATOM 299 C GLN A 24 -5.597 0.084 2.660 1.00 0.00 C ATOM 300 O GLN A 24 -4.453 0.060 2.205 1.00 0.00 O ATOM 301 CB GLN A 24 -5.866 0.247 5.141 1.00 0.00 C ATOM 302 CG GLN A 24 -6.488 -0.336 6.400 1.00 0.00 C ATOM 303 CD GLN A 24 -5.582 -1.339 7.087 1.00 0.00 C ATOM 304 OE1 GLN A 24 -4.359 -1.276 6.962 1.00 0.00 O ATOM 305 NE2 GLN A 24 -6.180 -2.273 7.817 1.00 0.00 N ATOM 0 H GLN A 24 -4.128 -1.590 4.434 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.970 -1.055 3.836 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.820 0.481 5.337 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.363 1.187 4.902 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.721 0.472 7.093 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.431 -0.819 6.145 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.197 -2.287 7.893 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -5.622 -2.976 8.302 1.00 0.00 H new ATOM 314 N ARG A 25 -6.588 0.764 2.091 1.00 0.00 N ATOM 315 CA ARG A 25 -6.382 1.537 0.872 1.00 0.00 C ATOM 316 C ARG A 25 -5.630 2.831 1.169 1.00 0.00 C ATOM 317 O ARG A 25 -4.695 3.196 0.456 1.00 0.00 O ATOM 318 CB ARG A 25 -7.725 1.856 0.212 1.00 0.00 C ATOM 319 CG ARG A 25 -8.377 0.654 -0.452 1.00 0.00 C ATOM 320 CD ARG A 25 -9.855 0.896 -0.714 1.00 0.00 C ATOM 321 NE ARG A 25 -10.530 -0.306 -1.196 1.00 0.00 N ATOM 322 CZ ARG A 25 -10.546 -0.678 -2.471 1.00 0.00 C ATOM 323 NH1 ARG A 25 -9.926 0.053 -3.387 1.00 0.00 N ATOM 324 NH2 ARG A 25 -11.181 -1.786 -2.832 1.00 0.00 N ATOM 0 H ARG A 25 -7.540 0.795 2.455 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.782 0.937 0.188 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.404 2.258 0.964 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.578 2.637 -0.534 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.870 0.437 -1.392 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.258 -0.223 0.184 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.334 1.238 0.203 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.967 1.694 -1.448 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.016 -0.892 -0.517 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.435 0.904 -3.113 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.940 -0.236 -4.365 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.657 -2.353 -2.130 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.193 -2.071 -3.811 1.00 0.00 H new ATOM 338 N VAL A 26 -6.045 3.522 2.226 1.00 0.00 N ATOM 339 CA VAL A 26 -5.411 4.775 2.619 1.00 0.00 C ATOM 340 C VAL A 26 -3.938 4.564 2.951 1.00 0.00 C ATOM 341 O VAL A 26 -3.187 5.524 3.128 1.00 0.00 O ATOM 342 CB VAL A 26 -6.116 5.404 3.835 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.051 4.469 5.033 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.499 6.754 4.168 1.00 0.00 C ATOM 0 H VAL A 26 -6.818 3.235 2.826 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.496 5.453 1.770 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.165 5.561 3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.554 4.931 5.883 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.543 3.528 4.787 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.009 4.278 5.289 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.009 7.185 5.030 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.442 6.624 4.400 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.603 7.422 3.313 1.00 0.00 H new ATOM 354 N HIS A 27 -3.530 3.302 3.035 1.00 0.00 N ATOM 355 CA HIS A 27 -2.146 2.965 3.346 1.00 0.00 C ATOM 356 C HIS A 27 -1.339 2.750 2.069 1.00 0.00 C ATOM 357 O HIS A 27 -0.122 2.942 2.051 1.00 0.00 O ATOM 358 CB HIS A 27 -2.087 1.709 4.217 1.00 0.00 C ATOM 359 CG HIS A 27 -2.146 1.996 5.686 1.00 0.00 C ATOM 360 ND1 HIS A 27 -1.049 1.901 6.516 1.00 0.00 N ATOM 361 CD2 HIS A 27 -3.179 2.380 6.473 1.00 0.00 C ATOM 362 CE1 HIS A 27 -1.405 2.211 7.750 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.692 2.507 7.750 1.00 0.00 N ATOM 0 H HIS A 27 -4.138 2.496 2.892 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.710 3.800 3.895 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.915 1.052 3.950 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.167 1.167 3.998 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.196 2.554 6.155 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -0.754 2.221 8.612 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.236 2.785 8.567 1.00 0.00 H new ATOM 371 N LEU A 28 -2.024 2.351 1.003 1.00 0.00 N ATOM 372 CA LEU A 28 -1.371 2.109 -0.279 1.00 0.00 C ATOM 373 C LEU A 28 -1.168 3.414 -1.041 1.00 0.00 C ATOM 374 O LEU A 28 -0.065 3.713 -1.500 1.00 0.00 O ATOM 375 CB LEU A 28 -2.200 1.137 -1.121 1.00 0.00 C ATOM 376 CG LEU A 28 -1.653 0.820 -2.513 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.290 0.153 -2.413 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.627 -0.063 -3.280 1.00 0.00 C ATOM 0 H LEU A 28 -3.031 2.188 1.001 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.394 1.668 -0.083 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.298 0.202 -0.569 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.203 1.548 -1.232 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.536 1.757 -3.058 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.083 -0.065 -3.414 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.405 0.821 -1.904 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.380 -0.776 -1.849 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.222 -0.279 -4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.776 -0.997 -2.738 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.581 0.453 -3.384 1.00 0.00 H new ATOM 390 N THR A 29 -2.239 4.190 -1.172 1.00 0.00 N ATOM 391 CA THR A 29 -2.179 5.464 -1.877 1.00 0.00 C ATOM 392 C THR A 29 -1.135 6.387 -1.258 1.00 0.00 C ATOM 393 O THR A 29 -0.441 7.116 -1.966 1.00 0.00 O ATOM 394 CB THR A 29 -3.545 6.176 -1.869 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.641 7.064 -2.988 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.742 6.956 -0.578 1.00 0.00 C ATOM 0 H THR A 29 -3.159 3.958 -0.799 1.00 0.00 H new ATOM 0 HA THR A 29 -1.899 5.242 -2.907 1.00 0.00 H new ATOM 0 HB THR A 29 -4.325 5.418 -1.939 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.513 7.512 -2.977 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.713 7.450 -0.596 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.698 6.273 0.270 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.956 7.705 -0.482 1.00 0.00 H new ATOM 404 N GLN A 30 -1.030 6.349 0.066 1.00 0.00 N ATOM 405 CA GLN A 30 -0.069 7.183 0.780 1.00 0.00 C ATOM 406 C GLN A 30 1.352 6.664 0.586 1.00 0.00 C ATOM 407 O GLN A 30 2.324 7.376 0.840 1.00 0.00 O ATOM 408 CB GLN A 30 -0.409 7.227 2.270 1.00 0.00 C ATOM 409 CG GLN A 30 -1.590 8.127 2.598 1.00 0.00 C ATOM 410 CD GLN A 30 -1.963 8.088 4.067 1.00 0.00 C ATOM 411 OE1 GLN A 30 -1.744 7.087 4.749 1.00 0.00 O ATOM 412 NE2 GLN A 30 -2.530 9.182 4.563 1.00 0.00 N ATOM 0 H GLN A 30 -1.598 5.751 0.666 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.127 8.192 0.371 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.626 6.216 2.615 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.465 7.571 2.824 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.350 9.152 2.315 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.450 7.824 2.001 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.693 9.989 3.961 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.802 9.215 5.545 1.00 0.00 H new ATOM 421 N HIS A 31 1.465 5.418 0.135 1.00 0.00 N ATOM 422 CA HIS A 31 2.768 4.804 -0.093 1.00 0.00 C ATOM 423 C HIS A 31 3.218 5.004 -1.538 1.00 0.00 C ATOM 424 O HIS A 31 4.390 5.272 -1.800 1.00 0.00 O ATOM 425 CB HIS A 31 2.717 3.311 0.234 1.00 0.00 C ATOM 426 CG HIS A 31 3.832 2.524 -0.381 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.139 2.605 0.052 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.830 1.634 -1.401 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.892 1.801 -0.676 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.122 1.200 -1.565 1.00 0.00 N ATOM 0 H HIS A 31 0.671 4.815 -0.079 1.00 0.00 H new ATOM 0 HA HIS A 31 3.490 5.288 0.565 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.747 3.183 1.316 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.765 2.905 -0.108 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.972 1.323 -1.978 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.957 1.659 -0.564 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.436 0.523 -2.260 1.00 0.00 H new ATOM 438 N GLN A 32 2.279 4.872 -2.469 1.00 0.00 N ATOM 439 CA GLN A 32 2.580 5.037 -3.886 1.00 0.00 C ATOM 440 C GLN A 32 3.102 6.442 -4.171 1.00 0.00 C ATOM 441 O GLN A 32 3.809 6.664 -5.154 1.00 0.00 O ATOM 442 CB GLN A 32 1.333 4.763 -4.729 1.00 0.00 C ATOM 443 CG GLN A 32 0.788 3.353 -4.566 1.00 0.00 C ATOM 444 CD GLN A 32 -0.567 3.173 -5.222 1.00 0.00 C ATOM 445 OE1 GLN A 32 -1.602 3.485 -4.633 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.568 2.666 -6.450 1.00 0.00 N ATOM 0 H GLN A 32 1.304 4.651 -2.268 1.00 0.00 H new ATOM 0 HA GLN A 32 3.356 4.319 -4.153 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.556 5.478 -4.457 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.570 4.933 -5.779 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.494 2.643 -4.997 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.708 3.119 -3.504 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.313 2.421 -6.901 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.450 2.522 -6.941 1.00 0.00 H new ATOM 455 N ARG A 33 2.747 7.387 -3.306 1.00 0.00 N ATOM 456 CA ARG A 33 3.179 8.770 -3.467 1.00 0.00 C ATOM 457 C ARG A 33 4.697 8.881 -3.363 1.00 0.00 C ATOM 458 O ARG A 33 5.308 9.763 -3.967 1.00 0.00 O ATOM 459 CB ARG A 33 2.518 9.658 -2.411 1.00 0.00 C ATOM 460 CG ARG A 33 3.315 9.765 -1.120 1.00 0.00 C ATOM 461 CD ARG A 33 2.717 10.800 -0.181 1.00 0.00 C ATOM 462 NE ARG A 33 3.399 10.827 1.110 1.00 0.00 N ATOM 463 CZ ARG A 33 3.316 11.840 1.965 1.00 0.00 C ATOM 464 NH1 ARG A 33 2.582 12.904 1.667 1.00 0.00 N ATOM 465 NH2 ARG A 33 3.966 11.791 3.120 1.00 0.00 N ATOM 0 H ARG A 33 2.162 7.220 -2.487 1.00 0.00 H new ATOM 0 HA ARG A 33 2.875 9.107 -4.458 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.377 10.656 -2.825 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.527 9.263 -2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.340 8.794 -0.625 1.00 0.00 H new ATOM 0 HG3 ARG A 33 4.347 10.033 -1.349 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.776 11.786 -0.643 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.660 10.583 -0.028 1.00 0.00 H new ATOM 0 HE ARG A 33 3.971 10.023 1.370 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.080 12.945 0.780 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.519 13.681 2.325 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.531 10.974 3.353 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.901 12.570 3.775 1.00 0.00 H new ATOM 479 N VAL A 34 5.300 7.981 -2.593 1.00 0.00 N ATOM 480 CA VAL A 34 6.747 7.978 -2.411 1.00 0.00 C ATOM 481 C VAL A 34 7.467 7.751 -3.735 1.00 0.00 C ATOM 482 O VAL A 34 8.665 8.009 -3.855 1.00 0.00 O ATOM 483 CB VAL A 34 7.184 6.892 -1.409 1.00 0.00 C ATOM 484 CG1 VAL A 34 6.302 6.923 -0.170 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.150 5.519 -2.063 1.00 0.00 C ATOM 0 H VAL A 34 4.809 7.245 -2.085 1.00 0.00 H new ATOM 0 HA VAL A 34 7.019 8.957 -2.016 1.00 0.00 H new ATOM 0 HB VAL A 34 8.209 7.097 -1.101 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.625 6.149 0.526 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.382 7.899 0.309 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.266 6.743 -0.456 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.462 4.764 -1.341 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.137 5.302 -2.401 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.827 5.506 -2.917 1.00 0.00 H new ATOM 495 N HIS A 35 6.729 7.267 -4.729 1.00 0.00 N ATOM 496 CA HIS A 35 7.297 7.007 -6.047 1.00 0.00 C ATOM 497 C HIS A 35 6.994 8.154 -7.006 1.00 0.00 C ATOM 498 O HIS A 35 7.682 8.336 -8.011 1.00 0.00 O ATOM 499 CB HIS A 35 6.748 5.696 -6.612 1.00 0.00 C ATOM 500 CG HIS A 35 6.874 4.539 -5.670 1.00 0.00 C ATOM 501 ND1 HIS A 35 8.060 4.191 -5.059 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.952 3.648 -5.233 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.864 3.135 -4.289 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.593 2.787 -4.376 1.00 0.00 N ATOM 0 H HIS A 35 5.736 7.047 -4.647 1.00 0.00 H new ATOM 0 HA HIS A 35 8.378 6.924 -5.939 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.697 5.832 -6.869 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.274 5.460 -7.537 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.908 3.620 -5.507 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.615 2.641 -3.691 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.158 2.005 -3.886 1.00 0.00 H new