USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 184 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 169:sc= -0.947 USER MOD Set 1.2: A 16 CYS SG : rot -125:sc= -1.23 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.5 X(o=-7.3,f=-7.7) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -3.62! C(o=-7.3!,f=-7!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -10:sc= 0.575 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.116 X(o=-0.12,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.124 K(o=-0.12,f=-2.2!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.338 10.857 5.369 1.00 0.00 N ATOM 96 CA PRO A 10 1.236 10.684 3.917 1.00 0.00 C ATOM 97 C PRO A 10 1.601 9.271 3.475 1.00 0.00 C ATOM 98 O PRO A 10 1.556 8.951 2.287 1.00 0.00 O ATOM 99 CB PRO A 10 2.245 11.695 3.367 1.00 0.00 C ATOM 100 CG PRO A 10 3.235 11.877 4.466 1.00 0.00 C ATOM 101 CD PRO A 10 2.463 11.729 5.747 1.00 0.00 C ATOM 0 HA PRO A 10 0.219 10.840 3.558 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.723 11.324 2.460 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.761 12.637 3.110 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.030 11.134 4.402 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.708 12.857 4.407 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.071 11.282 6.533 1.00 0.00 H new ATOM 0 HD3 PRO A 10 2.117 12.692 6.121 1.00 0.00 H new ATOM 109 N TYR A 11 1.963 8.430 4.437 1.00 0.00 N ATOM 110 CA TYR A 11 2.338 7.052 4.147 1.00 0.00 C ATOM 111 C TYR A 11 1.400 6.073 4.846 1.00 0.00 C ATOM 112 O TYR A 11 1.589 5.745 6.017 1.00 0.00 O ATOM 113 CB TYR A 11 3.781 6.791 4.581 1.00 0.00 C ATOM 114 CG TYR A 11 4.776 7.768 3.995 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.108 7.726 2.647 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.384 8.732 4.790 1.00 0.00 C ATOM 117 CE1 TYR A 11 6.017 8.616 2.107 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.292 9.627 4.258 1.00 0.00 C ATOM 119 CZ TYR A 11 6.605 9.565 2.917 1.00 0.00 C ATOM 120 OH TYR A 11 7.511 10.454 2.384 1.00 0.00 O ATOM 0 H TYR A 11 2.005 8.679 5.425 1.00 0.00 H new ATOM 0 HA TYR A 11 2.256 6.900 3.071 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.838 6.836 5.669 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.062 5.779 4.288 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.648 6.985 2.010 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.143 8.782 5.841 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.265 8.569 1.057 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.754 10.371 4.889 1.00 0.00 H new ATOM 0 HH TYR A 11 7.831 11.057 3.088 1.00 0.00 H new ATOM 130 N GLU A 12 0.389 5.609 4.118 1.00 0.00 N ATOM 131 CA GLU A 12 -0.579 4.667 4.668 1.00 0.00 C ATOM 132 C GLU A 12 -0.292 3.248 4.185 1.00 0.00 C ATOM 133 O GLU A 12 -0.036 3.023 3.002 1.00 0.00 O ATOM 134 CB GLU A 12 -2.000 5.074 4.274 1.00 0.00 C ATOM 135 CG GLU A 12 -3.030 3.979 4.492 1.00 0.00 C ATOM 136 CD GLU A 12 -3.220 3.104 3.268 1.00 0.00 C ATOM 137 OE1 GLU A 12 -2.318 2.291 2.976 1.00 0.00 O ATOM 138 OE2 GLU A 12 -4.268 3.233 2.603 1.00 0.00 O ATOM 0 H GLU A 12 0.219 5.870 3.147 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.491 4.687 5.754 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.290 5.953 4.850 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.008 5.364 3.223 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.722 3.358 5.333 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -3.984 4.432 4.762 1.00 0.00 H new ATOM 145 N CYS A 13 -0.337 2.295 5.110 1.00 0.00 N ATOM 146 CA CYS A 13 -0.081 0.898 4.781 1.00 0.00 C ATOM 147 C CYS A 13 -1.305 0.260 4.131 1.00 0.00 C ATOM 148 O CYS A 13 -2.344 0.091 4.770 1.00 0.00 O ATOM 149 CB CYS A 13 0.306 0.119 6.040 1.00 0.00 C ATOM 150 SG CYS A 13 0.568 -1.662 5.761 1.00 0.00 S ATOM 0 H CYS A 13 -0.548 2.465 6.093 1.00 0.00 H new ATOM 0 HA CYS A 13 0.746 0.863 4.071 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.218 0.549 6.454 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.476 0.247 6.789 1.00 0.00 H new ATOM 0 HG CYS A 13 1.106 -2.192 6.819 1.00 0.00 H new ATOM 155 N SER A 14 -1.174 -0.094 2.856 1.00 0.00 N ATOM 156 CA SER A 14 -2.270 -0.710 2.117 1.00 0.00 C ATOM 157 C SER A 14 -2.311 -2.215 2.363 1.00 0.00 C ATOM 158 O SER A 14 -2.571 -2.997 1.449 1.00 0.00 O ATOM 159 CB SER A 14 -2.124 -0.430 0.620 1.00 0.00 C ATOM 160 OG SER A 14 -1.958 0.955 0.374 1.00 0.00 O ATOM 0 H SER A 14 -0.320 0.035 2.314 1.00 0.00 H new ATOM 0 HA SER A 14 -3.205 -0.276 2.471 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.268 -0.978 0.226 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.005 -0.793 0.091 1.00 0.00 H new ATOM 0 HG SER A 14 -2.132 1.457 1.198 1.00 0.00 H new ATOM 166 N GLU A 15 -2.054 -2.613 3.605 1.00 0.00 N ATOM 167 CA GLU A 15 -2.061 -4.025 3.971 1.00 0.00 C ATOM 168 C GLU A 15 -2.852 -4.249 5.257 1.00 0.00 C ATOM 169 O GLU A 15 -3.497 -5.284 5.430 1.00 0.00 O ATOM 170 CB GLU A 15 -0.630 -4.537 4.145 1.00 0.00 C ATOM 171 CG GLU A 15 0.262 -4.269 2.944 1.00 0.00 C ATOM 172 CD GLU A 15 1.647 -4.866 3.102 1.00 0.00 C ATOM 173 OE1 GLU A 15 2.350 -4.491 4.063 1.00 0.00 O ATOM 174 OE2 GLU A 15 2.029 -5.708 2.262 1.00 0.00 O ATOM 0 H GLU A 15 -1.839 -1.979 4.374 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.543 -4.580 3.166 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.190 -4.069 5.026 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.657 -5.610 4.335 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.207 -4.679 2.049 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.349 -3.193 2.794 1.00 0.00 H new ATOM 181 N CYS A 16 -2.798 -3.272 6.156 1.00 0.00 N ATOM 182 CA CYS A 16 -3.508 -3.362 7.426 1.00 0.00 C ATOM 183 C CYS A 16 -4.381 -2.130 7.649 1.00 0.00 C ATOM 184 O CYS A 16 -5.499 -2.232 8.152 1.00 0.00 O ATOM 185 CB CYS A 16 -2.514 -3.512 8.580 1.00 0.00 C ATOM 186 SG CYS A 16 -1.568 -1.999 8.947 1.00 0.00 S ATOM 0 H CYS A 16 -2.270 -2.409 6.028 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.152 -4.241 7.393 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.056 -3.815 9.476 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.817 -4.315 8.343 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.295 -2.260 8.898 1.00 0.00 H new ATOM 191 N GLY A 17 -3.861 -0.966 7.271 1.00 0.00 N ATOM 192 CA GLY A 17 -4.606 0.268 7.437 1.00 0.00 C ATOM 193 C GLY A 17 -3.964 1.202 8.443 1.00 0.00 C ATOM 194 O GLY A 17 -4.640 2.031 9.052 1.00 0.00 O ATOM 0 H GLY A 17 -2.937 -0.856 6.853 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.684 0.774 6.475 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.621 0.035 7.758 1.00 0.00 H new ATOM 198 N LYS A 18 -2.654 1.066 8.622 1.00 0.00 N ATOM 199 CA LYS A 18 -1.919 1.904 9.562 1.00 0.00 C ATOM 200 C LYS A 18 -1.207 3.041 8.837 1.00 0.00 C ATOM 201 O LYS A 18 -0.556 2.826 7.814 1.00 0.00 O ATOM 202 CB LYS A 18 -0.902 1.064 10.338 1.00 0.00 C ATOM 203 CG LYS A 18 -1.500 0.328 11.525 1.00 0.00 C ATOM 204 CD LYS A 18 -0.424 -0.325 12.376 1.00 0.00 C ATOM 205 CE LYS A 18 -0.920 -0.602 13.787 1.00 0.00 C ATOM 206 NZ LYS A 18 -1.708 -1.863 13.860 1.00 0.00 N ATOM 0 H LYS A 18 -2.080 0.383 8.128 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.635 2.335 10.262 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.451 0.338 9.661 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.100 1.713 10.690 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.074 1.025 12.135 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.196 -0.432 11.170 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.108 -1.259 11.911 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.451 0.323 12.418 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.069 -0.666 14.465 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.536 0.231 14.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.028 -2.016 14.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.534 -1.793 13.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.113 -2.662 13.561 1.00 0.00 H new ATOM 220 N ALA A 19 -1.335 4.251 9.372 1.00 0.00 N ATOM 221 CA ALA A 19 -0.700 5.420 8.778 1.00 0.00 C ATOM 222 C ALA A 19 0.546 5.825 9.557 1.00 0.00 C ATOM 223 O ALA A 19 0.530 5.882 10.787 1.00 0.00 O ATOM 224 CB ALA A 19 -1.684 6.579 8.713 1.00 0.00 C ATOM 0 H ALA A 19 -1.873 4.447 10.216 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.394 5.160 7.765 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.196 7.446 8.267 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.543 6.293 8.106 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.019 6.829 9.720 1.00 0.00 H new ATOM 230 N PHE A 20 1.626 6.104 8.835 1.00 0.00 N ATOM 231 CA PHE A 20 2.882 6.502 9.459 1.00 0.00 C ATOM 232 C PHE A 20 3.262 7.925 9.059 1.00 0.00 C ATOM 233 O PHE A 20 2.757 8.459 8.072 1.00 0.00 O ATOM 234 CB PHE A 20 4.000 5.534 9.068 1.00 0.00 C ATOM 235 CG PHE A 20 3.736 4.114 9.480 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.720 3.384 8.885 1.00 0.00 C ATOM 237 CD2 PHE A 20 4.502 3.511 10.464 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.474 2.077 9.262 1.00 0.00 C ATOM 239 CE2 PHE A 20 4.261 2.204 10.845 1.00 0.00 C ATOM 240 CZ PHE A 20 3.245 1.487 10.244 1.00 0.00 C ATOM 0 H PHE A 20 1.656 6.062 7.816 1.00 0.00 H new ATOM 0 HA PHE A 20 2.747 6.472 10.540 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.139 5.570 7.988 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.933 5.868 9.521 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.113 3.841 8.118 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.296 4.068 10.939 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.680 1.518 8.789 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.867 1.744 11.612 1.00 0.00 H new ATOM 0 HZ PHE A 20 3.054 0.467 10.542 1.00 0.00 H new ATOM 250 N ASN A 21 4.156 8.532 9.833 1.00 0.00 N ATOM 251 CA ASN A 21 4.604 9.893 9.560 1.00 0.00 C ATOM 252 C ASN A 21 5.654 9.909 8.454 1.00 0.00 C ATOM 253 O ASN A 21 5.601 10.737 7.545 1.00 0.00 O ATOM 254 CB ASN A 21 5.174 10.529 10.830 1.00 0.00 C ATOM 255 CG ASN A 21 4.105 10.799 11.871 1.00 0.00 C ATOM 256 OD1 ASN A 21 3.690 11.942 12.069 1.00 0.00 O ATOM 257 ND2 ASN A 21 3.653 9.746 12.542 1.00 0.00 N ATOM 0 H ASN A 21 4.584 8.103 10.654 1.00 0.00 H new ATOM 0 HA ASN A 21 3.743 10.472 9.227 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.932 9.871 11.254 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.672 11.464 10.573 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.933 9.866 13.255 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.026 8.817 12.345 1.00 0.00 H new ATOM 264 N ARG A 22 6.608 8.987 8.538 1.00 0.00 N ATOM 265 CA ARG A 22 7.672 8.895 7.545 1.00 0.00 C ATOM 266 C ARG A 22 7.526 7.627 6.709 1.00 0.00 C ATOM 267 O ARG A 22 6.868 6.671 7.120 1.00 0.00 O ATOM 268 CB ARG A 22 9.040 8.914 8.229 1.00 0.00 C ATOM 269 CG ARG A 22 9.472 10.296 8.689 1.00 0.00 C ATOM 270 CD ARG A 22 10.971 10.357 8.939 1.00 0.00 C ATOM 271 NE ARG A 22 11.468 11.730 8.955 1.00 0.00 N ATOM 272 CZ ARG A 22 11.443 12.508 10.031 1.00 0.00 C ATOM 273 NH1 ARG A 22 10.948 12.051 11.173 1.00 0.00 N ATOM 274 NH2 ARG A 22 11.914 13.747 9.967 1.00 0.00 N ATOM 0 H ARG A 22 6.666 8.293 9.283 1.00 0.00 H new ATOM 0 HA ARG A 22 7.593 9.757 6.883 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.016 8.245 9.089 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.787 8.520 7.540 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.198 11.034 7.935 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.939 10.560 9.602 1.00 0.00 H new ATOM 0 HD2 ARG A 22 11.199 9.878 9.891 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.491 9.792 8.165 1.00 0.00 H new ATOM 0 HE ARG A 22 11.856 12.112 8.093 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.585 11.099 11.227 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.930 12.651 11.998 1.00 0.00 H new ATOM 0 HH21 ARG A 22 12.296 14.103 9.091 1.00 0.00 H new ATOM 0 HH22 ARG A 22 11.894 14.343 10.794 1.00 0.00 H new ATOM 288 N LYS A 23 8.145 7.626 5.533 1.00 0.00 N ATOM 289 CA LYS A 23 8.086 6.477 4.638 1.00 0.00 C ATOM 290 C LYS A 23 8.852 5.294 5.221 1.00 0.00 C ATOM 291 O LYS A 23 8.360 4.165 5.226 1.00 0.00 O ATOM 292 CB LYS A 23 8.658 6.843 3.266 1.00 0.00 C ATOM 293 CG LYS A 23 8.692 5.679 2.291 1.00 0.00 C ATOM 294 CD LYS A 23 9.164 6.117 0.915 1.00 0.00 C ATOM 295 CE LYS A 23 8.618 5.210 -0.177 1.00 0.00 C ATOM 296 NZ LYS A 23 9.481 5.223 -1.391 1.00 0.00 N ATOM 0 H LYS A 23 8.694 8.409 5.178 1.00 0.00 H new ATOM 0 HA LYS A 23 7.041 6.190 4.524 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.062 7.648 2.836 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.670 7.228 3.394 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.354 4.902 2.673 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.697 5.240 2.213 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.846 7.143 0.730 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.254 6.110 0.884 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.540 4.191 0.202 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.610 5.529 -0.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.075 4.593 -2.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.535 6.191 -1.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.436 4.895 -1.142 1.00 0.00 H new ATOM 310 N ASP A 24 10.058 5.559 5.712 1.00 0.00 N ATOM 311 CA ASP A 24 10.891 4.517 6.300 1.00 0.00 C ATOM 312 C ASP A 24 10.132 3.764 7.388 1.00 0.00 C ATOM 313 O ASP A 24 10.205 2.539 7.474 1.00 0.00 O ATOM 314 CB ASP A 24 12.171 5.122 6.878 1.00 0.00 C ATOM 315 CG ASP A 24 12.993 5.847 5.830 1.00 0.00 C ATOM 316 OD1 ASP A 24 13.018 5.383 4.671 1.00 0.00 O ATOM 317 OD2 ASP A 24 13.612 6.877 6.170 1.00 0.00 O ATOM 0 H ASP A 24 10.480 6.487 5.714 1.00 0.00 H new ATOM 0 HA ASP A 24 11.156 3.811 5.513 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.912 5.817 7.677 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.773 4.331 7.325 1.00 0.00 H new ATOM 322 N GLN A 25 9.406 4.507 8.218 1.00 0.00 N ATOM 323 CA GLN A 25 8.636 3.909 9.302 1.00 0.00 C ATOM 324 C GLN A 25 7.666 2.861 8.767 1.00 0.00 C ATOM 325 O GLN A 25 7.518 1.784 9.347 1.00 0.00 O ATOM 326 CB GLN A 25 7.868 4.990 10.066 1.00 0.00 C ATOM 327 CG GLN A 25 8.767 5.990 10.774 1.00 0.00 C ATOM 328 CD GLN A 25 7.985 7.002 11.588 1.00 0.00 C ATOM 329 OE1 GLN A 25 6.824 6.778 11.930 1.00 0.00 O ATOM 330 NE2 GLN A 25 8.620 8.126 11.903 1.00 0.00 N ATOM 0 H GLN A 25 9.335 5.523 8.160 1.00 0.00 H new ATOM 0 HA GLN A 25 9.333 3.419 9.982 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.221 5.525 9.370 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.220 4.513 10.801 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.454 5.455 11.429 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.374 6.514 10.036 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.583 8.270 11.599 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.145 8.844 12.449 1.00 0.00 H new ATOM 339 N LEU A 26 7.007 3.182 7.660 1.00 0.00 N ATOM 340 CA LEU A 26 6.050 2.268 7.046 1.00 0.00 C ATOM 341 C LEU A 26 6.763 1.075 6.418 1.00 0.00 C ATOM 342 O LEU A 26 6.360 -0.073 6.609 1.00 0.00 O ATOM 343 CB LEU A 26 5.223 2.999 5.987 1.00 0.00 C ATOM 344 CG LEU A 26 4.485 2.113 4.982 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.326 1.394 5.655 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.991 2.940 3.804 1.00 0.00 C ATOM 0 H LEU A 26 7.118 4.069 7.168 1.00 0.00 H new ATOM 0 HA LEU A 26 5.384 1.900 7.827 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.490 3.625 6.496 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.885 3.667 5.435 1.00 0.00 H new ATOM 0 HG LEU A 26 5.182 1.363 4.607 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.813 0.768 4.925 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.705 0.770 6.464 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.628 2.127 6.059 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.468 2.293 3.099 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.310 3.712 4.162 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.840 3.408 3.306 1.00 0.00 H new ATOM 358 N ILE A 27 7.825 1.354 5.669 1.00 0.00 N ATOM 359 CA ILE A 27 8.595 0.304 5.015 1.00 0.00 C ATOM 360 C ILE A 27 8.966 -0.800 6.000 1.00 0.00 C ATOM 361 O ILE A 27 8.675 -1.974 5.771 1.00 0.00 O ATOM 362 CB ILE A 27 9.882 0.862 4.380 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.540 1.914 3.322 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.703 -0.264 3.768 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.737 2.710 2.853 1.00 0.00 C ATOM 0 H ILE A 27 8.171 2.298 5.500 1.00 0.00 H new ATOM 0 HA ILE A 27 7.962 -0.109 4.230 1.00 0.00 H new ATOM 0 HB ILE A 27 10.477 1.337 5.160 1.00 0.00 H new ATOM 0 HG12 ILE A 27 9.084 1.420 2.464 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.796 2.598 3.729 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.609 0.147 3.323 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.972 -0.981 4.544 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.116 -0.765 2.998 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.420 3.436 2.104 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.181 3.232 3.700 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.474 2.036 2.416 1.00 0.00 H new ATOM 377 N SER A 28 9.608 -0.415 7.098 1.00 0.00 N ATOM 378 CA SER A 28 10.021 -1.372 8.118 1.00 0.00 C ATOM 379 C SER A 28 8.817 -2.129 8.671 1.00 0.00 C ATOM 380 O SER A 28 8.901 -3.322 8.966 1.00 0.00 O ATOM 381 CB SER A 28 10.752 -0.655 9.255 1.00 0.00 C ATOM 382 OG SER A 28 11.071 -1.553 10.303 1.00 0.00 O ATOM 0 H SER A 28 9.854 0.553 7.304 1.00 0.00 H new ATOM 0 HA SER A 28 10.699 -2.089 7.655 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.665 -0.198 8.873 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.129 0.152 9.640 1.00 0.00 H new ATOM 0 HG SER A 28 11.539 -1.070 11.016 1.00 0.00 H new ATOM 388 N HIS A 29 7.697 -1.427 8.809 1.00 0.00 N ATOM 389 CA HIS A 29 6.474 -2.032 9.326 1.00 0.00 C ATOM 390 C HIS A 29 5.950 -3.099 8.370 1.00 0.00 C ATOM 391 O HIS A 29 5.635 -4.214 8.784 1.00 0.00 O ATOM 392 CB HIS A 29 5.406 -0.962 9.550 1.00 0.00 C ATOM 393 CG HIS A 29 4.006 -1.489 9.480 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.472 -2.336 10.428 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.027 -1.284 8.567 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.226 -2.630 10.101 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.932 -2.004 8.976 1.00 0.00 N ATOM 0 H HIS A 29 7.611 -0.439 8.570 1.00 0.00 H new ATOM 0 HA HIS A 29 6.707 -2.506 10.279 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.564 -0.502 10.525 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.528 -0.177 8.804 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.962 -2.682 11.253 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.095 -0.669 7.682 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.561 -3.273 10.659 1.00 0.00 H new ATOM 405 N GLN A 30 5.858 -2.747 7.092 1.00 0.00 N ATOM 406 CA GLN A 30 5.370 -3.675 6.078 1.00 0.00 C ATOM 407 C GLN A 30 6.065 -5.027 6.198 1.00 0.00 C ATOM 408 O GLN A 30 5.516 -6.056 5.804 1.00 0.00 O ATOM 409 CB GLN A 30 5.591 -3.097 4.679 1.00 0.00 C ATOM 410 CG GLN A 30 4.584 -2.023 4.299 1.00 0.00 C ATOM 411 CD GLN A 30 4.328 -1.967 2.806 1.00 0.00 C ATOM 412 OE1 GLN A 30 4.870 -2.764 2.040 1.00 0.00 O ATOM 413 NE2 GLN A 30 3.496 -1.021 2.383 1.00 0.00 N ATOM 0 H GLN A 30 6.115 -1.827 6.734 1.00 0.00 H new ATOM 0 HA GLN A 30 4.302 -3.821 6.239 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.596 -2.678 4.623 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.541 -3.905 3.949 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.644 -2.211 4.818 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.947 -1.053 4.638 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.069 -0.381 3.053 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.285 -0.935 1.389 1.00 0.00 H new ATOM 422 N ARG A 31 7.277 -5.018 6.744 1.00 0.00 N ATOM 423 CA ARG A 31 8.048 -6.244 6.914 1.00 0.00 C ATOM 424 C ARG A 31 7.247 -7.286 7.689 1.00 0.00 C ATOM 425 O ARG A 31 7.358 -8.486 7.434 1.00 0.00 O ATOM 426 CB ARG A 31 9.360 -5.949 7.643 1.00 0.00 C ATOM 427 CG ARG A 31 10.251 -4.955 6.915 1.00 0.00 C ATOM 428 CD ARG A 31 11.632 -4.878 7.546 1.00 0.00 C ATOM 429 NE ARG A 31 12.567 -4.113 6.726 1.00 0.00 N ATOM 430 CZ ARG A 31 13.039 -4.537 5.559 1.00 0.00 C ATOM 431 NH1 ARG A 31 12.664 -5.715 5.078 1.00 0.00 N ATOM 432 NH2 ARG A 31 13.887 -3.784 4.871 1.00 0.00 N ATOM 0 H ARG A 31 7.746 -4.175 7.076 1.00 0.00 H new ATOM 0 HA ARG A 31 8.271 -6.644 5.925 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.135 -5.562 8.637 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.907 -6.882 7.781 1.00 0.00 H new ATOM 0 HG2 ARG A 31 10.344 -5.246 5.869 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.787 -3.969 6.931 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.555 -4.419 8.532 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.020 -5.886 7.693 1.00 0.00 H new ATOM 0 HE ARG A 31 12.875 -3.203 7.068 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.012 -6.297 5.604 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.027 -6.039 4.182 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.178 -2.878 5.238 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.248 -4.111 3.975 1.00 0.00 H new ATOM 446 N THR A 32 6.440 -6.821 8.638 1.00 0.00 N ATOM 447 CA THR A 32 5.622 -7.712 9.451 1.00 0.00 C ATOM 448 C THR A 32 4.529 -8.369 8.616 1.00 0.00 C ATOM 449 O THR A 32 3.980 -9.403 8.997 1.00 0.00 O ATOM 450 CB THR A 32 4.973 -6.960 10.628 1.00 0.00 C ATOM 451 OG1 THR A 32 4.347 -7.891 11.518 1.00 0.00 O ATOM 452 CG2 THR A 32 3.942 -5.959 10.128 1.00 0.00 C ATOM 0 H THR A 32 6.336 -5.831 8.862 1.00 0.00 H new ATOM 0 HA THR A 32 6.286 -8.482 9.844 1.00 0.00 H new ATOM 0 HB THR A 32 5.755 -6.418 11.160 1.00 0.00 H new ATOM 0 HG1 THR A 32 3.938 -7.405 12.265 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.497 -5.440 10.977 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.426 -5.235 9.473 1.00 0.00 H new ATOM 0 HG23 THR A 32 3.163 -6.484 9.575 1.00 0.00 H new ATOM 460 N HIS A 33 4.216 -7.762 7.476 1.00 0.00 N ATOM 461 CA HIS A 33 3.187 -8.289 6.586 1.00 0.00 C ATOM 462 C HIS A 33 3.777 -9.312 5.620 1.00 0.00 C ATOM 463 O HIS A 33 3.235 -10.403 5.448 1.00 0.00 O ATOM 464 CB HIS A 33 2.528 -7.153 5.804 1.00 0.00 C ATOM 465 CG HIS A 33 1.588 -6.326 6.627 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.603 -6.873 7.422 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.489 -4.984 6.777 1.00 0.00 C ATOM 468 CE1 HIS A 33 -0.063 -5.903 8.024 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.456 -4.747 7.650 1.00 0.00 N ATOM 0 H HIS A 33 4.660 -6.905 7.146 1.00 0.00 H new ATOM 0 HA HIS A 33 2.432 -8.785 7.197 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.304 -6.507 5.395 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.984 -7.573 4.958 1.00 0.00 H new ATOM 0 HD1 HIS A 33 0.417 -7.870 7.529 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.107 -4.239 6.299 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.891 -6.033 8.706 1.00 0.00 H new