USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 176 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 15 CYS SG : rot -160:sc= 0.112 USER MOD Set 1.2: A 18 CYS SG : rot -119:sc= -1.52 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.749 K(o=-2.2,f=-4.1) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 176:sc= -0.582 USER MOD Single : A 16 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 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.21 K(o=-1.2,f=-5.5!) USER MOD Single : A 27 HIS : no HD1:sc= -0.608 X(o=-0.61,f=-0.14) USER MOD Single : A 29 ASN :FLIP amide:sc= -1.25 F(o=-2.3!,f=-1.2) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.487 12.786 0.885 1.00 0.00 N ATOM 107 CA LYS A 11 -1.793 11.722 1.601 1.00 0.00 C ATOM 108 C LYS A 11 -0.945 10.887 0.648 1.00 0.00 C ATOM 109 O LYS A 11 -1.211 10.808 -0.552 1.00 0.00 O ATOM 110 CB LYS A 11 -2.801 10.824 2.323 1.00 0.00 C ATOM 111 CG LYS A 11 -3.454 11.486 3.524 1.00 0.00 C ATOM 112 CD LYS A 11 -4.570 12.428 3.103 1.00 0.00 C ATOM 113 CE LYS A 11 -5.343 12.948 4.305 1.00 0.00 C ATOM 114 NZ LYS A 11 -6.203 14.111 3.951 1.00 0.00 N ATOM 0 HA LYS A 11 -1.134 12.183 2.336 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.576 10.523 1.619 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.296 9.915 2.650 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.854 10.721 4.190 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.703 12.039 4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.150 13.267 2.549 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.251 11.909 2.428 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.963 12.149 4.712 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.643 13.239 5.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.713 14.436 4.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.610 14.883 3.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.888 13.827 3.222 1.00 0.00 H new ATOM 128 N PRO A 12 0.101 10.247 1.191 1.00 0.00 N ATOM 129 CA PRO A 12 1.009 9.405 0.406 1.00 0.00 C ATOM 130 C PRO A 12 0.341 8.118 -0.067 1.00 0.00 C ATOM 131 O PRO A 12 -0.261 8.077 -1.140 1.00 0.00 O ATOM 132 CB PRO A 12 2.140 9.091 1.387 1.00 0.00 C ATOM 133 CG PRO A 12 1.518 9.215 2.735 1.00 0.00 C ATOM 134 CD PRO A 12 0.479 10.295 2.613 1.00 0.00 C ATOM 0 HA PRO A 12 1.343 9.904 -0.504 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.538 8.089 1.225 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.971 9.787 1.269 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.067 8.272 3.045 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.264 9.474 3.487 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.376 10.105 3.262 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.879 11.270 2.890 1.00 0.00 H new ATOM 142 N TYR A 13 0.453 7.068 0.740 1.00 0.00 N ATOM 143 CA TYR A 13 -0.139 5.779 0.403 1.00 0.00 C ATOM 144 C TYR A 13 -1.311 5.459 1.325 1.00 0.00 C ATOM 145 O TYR A 13 -1.629 6.229 2.230 1.00 0.00 O ATOM 146 CB TYR A 13 0.914 4.672 0.494 1.00 0.00 C ATOM 147 CG TYR A 13 2.030 4.813 -0.516 1.00 0.00 C ATOM 148 CD1 TYR A 13 3.147 5.593 -0.243 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.968 4.165 -1.744 1.00 0.00 C ATOM 150 CE1 TYR A 13 4.169 5.725 -1.163 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.986 4.290 -2.670 1.00 0.00 C ATOM 152 CZ TYR A 13 4.083 5.071 -2.375 1.00 0.00 C ATOM 153 OH TYR A 13 5.100 5.199 -3.294 1.00 0.00 O ATOM 0 H TYR A 13 0.948 7.085 1.632 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.511 5.835 -0.620 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.341 4.670 1.497 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.427 3.707 0.353 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.217 6.105 0.705 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.109 3.553 -1.979 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.030 6.336 -0.935 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.923 3.779 -3.619 1.00 0.00 H new ATOM 0 HH TYR A 13 4.917 4.625 -4.067 1.00 0.00 H new ATOM 163 N GLU A 14 -1.948 4.317 1.087 1.00 0.00 N ATOM 164 CA GLU A 14 -3.085 3.894 1.897 1.00 0.00 C ATOM 165 C GLU A 14 -3.217 2.374 1.898 1.00 0.00 C ATOM 166 O GLU A 14 -3.516 1.764 0.871 1.00 0.00 O ATOM 167 CB GLU A 14 -4.375 4.528 1.373 1.00 0.00 C ATOM 168 CG GLU A 14 -5.625 4.044 2.088 1.00 0.00 C ATOM 169 CD GLU A 14 -6.723 5.090 2.116 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.931 5.759 1.082 1.00 0.00 O ATOM 171 OE2 GLU A 14 -7.375 5.239 3.171 1.00 0.00 O ATOM 0 H GLU A 14 -1.697 3.669 0.341 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.914 4.227 2.921 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.305 5.611 1.475 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.469 4.313 0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.996 3.146 1.595 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.369 3.764 3.110 1.00 0.00 H new ATOM 178 N CYS A 15 -2.991 1.768 3.059 1.00 0.00 N ATOM 179 CA CYS A 15 -3.082 0.319 3.196 1.00 0.00 C ATOM 180 C CYS A 15 -4.448 -0.185 2.738 1.00 0.00 C ATOM 181 O CYS A 15 -5.331 0.602 2.397 1.00 0.00 O ATOM 182 CB CYS A 15 -2.836 -0.093 4.649 1.00 0.00 C ATOM 183 SG CYS A 15 -2.098 -1.748 4.838 1.00 0.00 S ATOM 0 H CYS A 15 -2.743 2.258 3.919 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.317 -0.130 2.563 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.180 0.641 5.118 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.783 -0.065 5.189 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.309 -2.182 6.045 1.00 0.00 H new ATOM 188 N LYS A 16 -4.613 -1.504 2.732 1.00 0.00 N ATOM 189 CA LYS A 16 -5.870 -2.115 2.317 1.00 0.00 C ATOM 190 C LYS A 16 -6.637 -2.653 3.521 1.00 0.00 C ATOM 191 O LYS A 16 -7.867 -2.654 3.534 1.00 0.00 O ATOM 192 CB LYS A 16 -5.607 -3.246 1.320 1.00 0.00 C ATOM 193 CG LYS A 16 -5.488 -2.774 -0.118 1.00 0.00 C ATOM 194 CD LYS A 16 -5.523 -3.939 -1.093 1.00 0.00 C ATOM 195 CE LYS A 16 -4.127 -4.480 -1.364 1.00 0.00 C ATOM 196 NZ LYS A 16 -4.148 -5.602 -2.343 1.00 0.00 N ATOM 0 H LYS A 16 -3.892 -2.170 3.010 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.476 -1.348 1.835 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.688 -3.761 1.602 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.415 -3.975 1.389 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -6.302 -2.085 -0.344 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.557 -2.221 -0.244 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.151 -4.734 -0.690 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.978 -3.618 -2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.494 -3.678 -1.744 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.682 -4.822 -0.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.178 -5.943 -2.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.731 -6.378 -1.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.549 -5.270 -3.243 1.00 0.00 H new ATOM 210 N GLU A 17 -5.901 -3.108 4.531 1.00 0.00 N ATOM 211 CA GLU A 17 -6.514 -3.647 5.739 1.00 0.00 C ATOM 212 C GLU A 17 -6.716 -2.552 6.782 1.00 0.00 C ATOM 213 O GLU A 17 -7.835 -2.091 7.007 1.00 0.00 O ATOM 214 CB GLU A 17 -5.648 -4.767 6.320 1.00 0.00 C ATOM 215 CG GLU A 17 -6.052 -5.182 7.725 1.00 0.00 C ATOM 216 CD GLU A 17 -7.272 -6.083 7.738 1.00 0.00 C ATOM 217 OE1 GLU A 17 -7.358 -6.976 6.869 1.00 0.00 O ATOM 218 OE2 GLU A 17 -8.139 -5.896 8.616 1.00 0.00 O ATOM 0 H GLU A 17 -4.881 -3.114 4.536 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.489 -4.053 5.471 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.703 -5.635 5.664 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.608 -4.442 6.331 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.218 -5.698 8.201 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.256 -4.291 8.319 1.00 0.00 H new ATOM 225 N CYS A 18 -5.624 -2.139 7.418 1.00 0.00 N ATOM 226 CA CYS A 18 -5.679 -1.100 8.438 1.00 0.00 C ATOM 227 C CYS A 18 -5.878 0.274 7.804 1.00 0.00 C ATOM 228 O CYS A 18 -6.101 1.264 8.501 1.00 0.00 O ATOM 229 CB CYS A 18 -4.397 -1.107 9.273 1.00 0.00 C ATOM 230 SG CYS A 18 -2.950 -0.403 8.420 1.00 0.00 S ATOM 0 H CYS A 18 -4.690 -2.509 7.244 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.529 -1.308 9.088 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.572 -0.547 10.192 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.171 -2.133 9.563 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.023 -1.309 8.318 1.00 0.00 H new ATOM 235 N ARG A 19 -5.796 0.326 6.479 1.00 0.00 N ATOM 236 CA ARG A 19 -5.966 1.577 5.751 1.00 0.00 C ATOM 237 C ARG A 19 -5.108 2.682 6.361 1.00 0.00 C ATOM 238 O ARG A 19 -5.589 3.786 6.618 1.00 0.00 O ATOM 239 CB ARG A 19 -7.437 1.998 5.754 1.00 0.00 C ATOM 240 CG ARG A 19 -8.238 1.422 4.598 1.00 0.00 C ATOM 241 CD ARG A 19 -8.794 0.048 4.935 1.00 0.00 C ATOM 242 NE ARG A 19 -9.776 0.105 6.014 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.992 0.621 5.874 1.00 0.00 C ATOM 244 NH1 ARG A 19 -11.373 1.122 4.708 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.830 0.636 6.903 1.00 0.00 N ATOM 0 H ARG A 19 -5.613 -0.484 5.887 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.643 1.416 4.722 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.894 1.685 6.693 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.495 3.086 5.718 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.058 2.096 4.350 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.604 1.352 3.714 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.256 -0.384 4.047 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.977 -0.613 5.223 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.514 -0.272 6.925 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.732 1.112 3.915 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -12.307 1.517 4.604 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.540 0.251 7.802 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.764 1.032 6.795 1.00 0.00 H new ATOM 259 N LYS A 20 -3.836 2.377 6.591 1.00 0.00 N ATOM 260 CA LYS A 20 -2.910 3.343 7.170 1.00 0.00 C ATOM 261 C LYS A 20 -2.030 3.967 6.092 1.00 0.00 C ATOM 262 O LYS A 20 -1.763 3.351 5.060 1.00 0.00 O ATOM 263 CB LYS A 20 -2.035 2.669 8.231 1.00 0.00 C ATOM 264 CG LYS A 20 -1.179 3.643 9.021 1.00 0.00 C ATOM 265 CD LYS A 20 -0.490 2.959 10.190 1.00 0.00 C ATOM 266 CE LYS A 20 0.198 3.966 11.099 1.00 0.00 C ATOM 267 NZ LYS A 20 -0.751 4.573 12.073 1.00 0.00 N ATOM 0 H LYS A 20 -3.422 1.468 6.385 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.495 4.134 7.639 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.674 2.118 8.921 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.387 1.940 7.745 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.430 4.086 8.364 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.801 4.458 9.391 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.222 2.391 10.763 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.244 2.246 9.814 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.007 3.474 11.639 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.650 4.752 10.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.244 5.253 12.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.510 5.064 11.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.163 3.826 12.668 1.00 0.00 H new ATOM 281 N THR A 21 -1.580 5.194 6.339 1.00 0.00 N ATOM 282 CA THR A 21 -0.729 5.901 5.390 1.00 0.00 C ATOM 283 C THR A 21 0.745 5.721 5.732 1.00 0.00 C ATOM 284 O THR A 21 1.091 5.337 6.850 1.00 0.00 O ATOM 285 CB THR A 21 -1.057 7.406 5.355 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.801 7.992 6.635 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.510 7.634 4.968 1.00 0.00 C ATOM 0 H THR A 21 -1.791 5.718 7.188 1.00 0.00 H new ATOM 0 HA THR A 21 -0.925 5.471 4.408 1.00 0.00 H new ATOM 0 HB THR A 21 -0.420 7.877 4.606 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.010 8.949 6.604 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.718 8.704 4.950 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.694 7.212 3.980 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.161 7.150 5.696 1.00 0.00 H new ATOM 295 N PHE A 22 1.611 6.002 4.764 1.00 0.00 N ATOM 296 CA PHE A 22 3.050 5.871 4.964 1.00 0.00 C ATOM 297 C PHE A 22 3.804 6.967 4.217 1.00 0.00 C ATOM 298 O PHE A 22 3.778 7.025 2.987 1.00 0.00 O ATOM 299 CB PHE A 22 3.528 4.495 4.494 1.00 0.00 C ATOM 300 CG PHE A 22 2.927 3.356 5.266 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.572 3.080 5.178 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.717 2.560 6.080 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.016 2.032 5.887 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.166 1.511 6.791 1.00 0.00 C ATOM 305 CZ PHE A 22 1.814 1.247 6.695 1.00 0.00 C ATOM 0 H PHE A 22 1.342 6.322 3.834 1.00 0.00 H new ATOM 0 HA PHE A 22 3.255 5.975 6.029 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.285 4.376 3.438 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.614 4.448 4.579 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.943 3.691 4.548 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.775 2.762 6.160 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.042 1.827 5.809 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.793 0.898 7.422 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.382 0.428 7.251 1.00 0.00 H new ATOM 315 N ILE A 23 4.475 7.832 4.969 1.00 0.00 N ATOM 316 CA ILE A 23 5.238 8.926 4.379 1.00 0.00 C ATOM 317 C ILE A 23 6.011 8.457 3.151 1.00 0.00 C ATOM 318 O ILE A 23 5.961 9.089 2.096 1.00 0.00 O ATOM 319 CB ILE A 23 6.225 9.534 5.392 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.471 10.094 6.599 1.00 0.00 C ATOM 321 CG2 ILE A 23 7.059 10.622 4.731 1.00 0.00 C ATOM 322 CD1 ILE A 23 6.345 10.301 7.816 1.00 0.00 C ATOM 0 H ILE A 23 4.506 7.797 5.988 1.00 0.00 H new ATOM 0 HA ILE A 23 4.518 9.689 4.083 1.00 0.00 H new ATOM 0 HB ILE A 23 6.896 8.748 5.739 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.016 11.045 6.323 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.659 9.414 6.857 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.752 11.042 5.460 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.621 10.195 3.900 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.402 11.408 4.359 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.743 10.700 8.633 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.780 9.348 8.118 1.00 0.00 H new ATOM 0 HD13 ILE A 23 7.142 11.004 7.576 1.00 0.00 H new ATOM 334 N GLN A 24 6.723 7.344 3.296 1.00 0.00 N ATOM 335 CA GLN A 24 7.506 6.790 2.198 1.00 0.00 C ATOM 336 C GLN A 24 6.912 5.469 1.718 1.00 0.00 C ATOM 337 O GLN A 24 5.927 4.983 2.274 1.00 0.00 O ATOM 338 CB GLN A 24 8.958 6.582 2.633 1.00 0.00 C ATOM 339 CG GLN A 24 9.836 7.805 2.424 1.00 0.00 C ATOM 340 CD GLN A 24 10.107 8.086 0.959 1.00 0.00 C ATOM 341 OE1 GLN A 24 9.222 7.945 0.114 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.334 8.485 0.649 1.00 0.00 N ATOM 0 H GLN A 24 6.774 6.809 4.163 1.00 0.00 H new ATOM 0 HA GLN A 24 7.480 7.501 1.372 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.977 6.307 3.688 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.379 5.744 2.078 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.355 8.674 2.874 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.783 7.660 2.944 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.037 8.589 1.381 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.574 8.688 -0.321 1.00 0.00 H new ATOM 351 N ILE A 25 7.517 4.895 0.684 1.00 0.00 N ATOM 352 CA ILE A 25 7.049 3.631 0.131 1.00 0.00 C ATOM 353 C ILE A 25 7.749 2.448 0.792 1.00 0.00 C ATOM 354 O ILE A 25 7.223 1.336 0.816 1.00 0.00 O ATOM 355 CB ILE A 25 7.277 3.563 -1.391 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.643 2.295 -1.967 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.765 3.608 -1.705 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.131 2.328 -1.980 1.00 0.00 C ATOM 0 H ILE A 25 8.333 5.286 0.212 1.00 0.00 H new ATOM 0 HA ILE A 25 5.979 3.576 0.333 1.00 0.00 H new ATOM 0 HB ILE A 25 6.801 4.427 -1.855 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.004 2.148 -2.985 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.975 1.436 -1.384 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.911 3.559 -2.784 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.190 4.536 -1.323 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.262 2.761 -1.233 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.750 1.397 -2.401 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.761 2.443 -0.961 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.791 3.167 -2.587 1.00 0.00 H new ATOM 370 N GLY A 26 8.939 2.697 1.330 1.00 0.00 N ATOM 371 CA GLY A 26 9.692 1.644 1.986 1.00 0.00 C ATOM 372 C GLY A 26 9.004 1.133 3.237 1.00 0.00 C ATOM 373 O GLY A 26 8.860 -0.075 3.425 1.00 0.00 O ATOM 0 H GLY A 26 9.395 3.609 1.323 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.836 0.817 1.291 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.682 2.018 2.246 1.00 0.00 H new ATOM 377 N HIS A 27 8.580 2.055 4.095 1.00 0.00 N ATOM 378 CA HIS A 27 7.905 1.691 5.336 1.00 0.00 C ATOM 379 C HIS A 27 6.645 0.879 5.051 1.00 0.00 C ATOM 380 O HIS A 27 6.290 -0.023 5.810 1.00 0.00 O ATOM 381 CB HIS A 27 7.548 2.945 6.134 1.00 0.00 C ATOM 382 CG HIS A 27 8.740 3.756 6.540 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.704 4.694 7.550 1.00 0.00 N ATOM 384 CD2 HIS A 27 10.008 3.765 6.066 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.897 5.245 7.679 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.707 4.699 6.791 1.00 0.00 N ATOM 0 H HIS A 27 8.692 3.059 3.954 1.00 0.00 H new ATOM 0 HA HIS A 27 8.586 1.077 5.925 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.881 3.568 5.538 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.996 2.652 7.027 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.397 3.152 5.267 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.165 6.012 8.390 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.692 4.933 6.664 1.00 0.00 H new ATOM 394 N LEU A 28 5.972 1.207 3.953 1.00 0.00 N ATOM 395 CA LEU A 28 4.751 0.508 3.568 1.00 0.00 C ATOM 396 C LEU A 28 5.073 -0.826 2.903 1.00 0.00 C ATOM 397 O LEU A 28 4.423 -1.836 3.169 1.00 0.00 O ATOM 398 CB LEU A 28 3.921 1.376 2.620 1.00 0.00 C ATOM 399 CG LEU A 28 2.966 0.629 1.688 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.808 0.036 2.475 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.453 1.556 0.596 1.00 0.00 C ATOM 0 H LEU A 28 6.251 1.952 3.314 1.00 0.00 H new ATOM 0 HA LEU A 28 4.174 0.312 4.472 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.339 2.077 3.218 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.604 1.967 2.010 1.00 0.00 H new ATOM 0 HG LEU A 28 3.513 -0.187 1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.139 -0.492 1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.193 -0.661 3.219 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.261 0.835 2.975 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.775 1.008 -0.058 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.922 2.393 1.049 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.294 1.932 0.013 1.00 0.00 H new ATOM 413 N ASN A 29 6.082 -0.822 2.038 1.00 0.00 N ATOM 414 CA ASN A 29 6.492 -2.033 1.337 1.00 0.00 C ATOM 415 C ASN A 29 6.586 -3.214 2.299 1.00 0.00 C ATOM 416 O ASN A 29 6.178 -4.328 1.971 1.00 0.00 O ATOM 417 CB ASN A 29 7.839 -1.816 0.645 1.00 0.00 C ATOM 418 CG ASN A 29 7.686 -1.278 -0.764 1.00 0.00 C ATOM 419 OD1 ASN A 29 8.468 -0.258 -1.097 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.873 -1.774 -1.545 1.00 0.00 N flip ATOM 0 H ASN A 29 6.630 0.006 1.806 1.00 0.00 H new ATOM 0 HA ASN A 29 5.737 -2.260 0.584 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.438 -1.121 1.233 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.384 -2.759 0.613 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.292 -2.557 -1.247 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.781 -1.401 -2.490 1.00 0.00 H new ATOM 427 N GLN A 30 7.126 -2.961 3.486 1.00 0.00 N ATOM 428 CA GLN A 30 7.274 -4.003 4.495 1.00 0.00 C ATOM 429 C GLN A 30 5.952 -4.259 5.211 1.00 0.00 C ATOM 430 O GLN A 30 5.553 -5.408 5.407 1.00 0.00 O ATOM 431 CB GLN A 30 8.349 -3.611 5.510 1.00 0.00 C ATOM 432 CG GLN A 30 8.976 -4.799 6.223 1.00 0.00 C ATOM 433 CD GLN A 30 10.173 -5.359 5.480 1.00 0.00 C ATOM 434 OE1 GLN A 30 11.290 -4.859 5.613 1.00 0.00 O ATOM 435 NE2 GLN A 30 9.945 -6.404 4.693 1.00 0.00 N ATOM 0 H GLN A 30 7.468 -2.044 3.773 1.00 0.00 H new ATOM 0 HA GLN A 30 7.577 -4.921 3.991 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.132 -3.050 4.999 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.910 -2.943 6.251 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.283 -4.496 7.224 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.228 -5.583 6.342 1.00 0.00 H new ATOM 0 HE21 GLN A 30 9.003 -6.786 4.613 1.00 0.00 H new ATOM 0 HE22 GLN A 30 10.712 -6.825 4.169 1.00 0.00 H new ATOM 444 N HIS A 31 5.276 -3.182 5.599 1.00 0.00 N ATOM 445 CA HIS A 31 3.998 -3.291 6.293 1.00 0.00 C ATOM 446 C HIS A 31 3.000 -4.102 5.471 1.00 0.00 C ATOM 447 O HIS A 31 2.555 -5.169 5.892 1.00 0.00 O ATOM 448 CB HIS A 31 3.429 -1.901 6.579 1.00 0.00 C ATOM 449 CG HIS A 31 2.074 -1.927 7.215 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.882 -1.872 8.580 1.00 0.00 N ATOM 451 CD2 HIS A 31 0.839 -2.002 6.666 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.588 -1.913 8.842 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.067 -1.992 7.698 1.00 0.00 N ATOM 0 H HIS A 31 5.592 -2.225 5.445 1.00 0.00 H new ATOM 0 HA HIS A 31 4.169 -3.808 7.237 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.117 -1.363 7.231 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.372 -1.342 5.645 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.623 -1.809 9.278 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.609 -2.059 5.612 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.141 -1.886 9.825 1.00 0.00 H new